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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
0CR 0CR '"MoMo-2-[4-(2-(4-(methoxy)-1H-1,2,3-' non-polymer 175 103 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0CR
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
0CR O32 O OC -0.500 0.000 0.000 0.000
0CR CO3 C C 0.000 -0.762 0.715 -0.688
0CR O31 O OC -0.500 -0.511 0.912 -1.898
0CR CI4 C CH2 0.000 -1.980 1.339 -0.059
0CR HI4 H H 0.000 -2.876 0.988 -0.576
0CR HI4A H H 0.000 -1.916 2.426 -0.143
0CR CI3 C CH2 0.000 -2.052 0.943 1.417
0CR HI3 H H 0.000 -1.155 1.294 1.932
0CR HI3A H H 0.000 -2.115 -0.144 1.499
0CR NN6 N NR5 0.000 -3.237 1.551 2.028
0CR NN5 N NRD5 0.000 -3.529 2.803 2.026
0CR CN4 C CR15 0.000 -4.213 0.889 2.692
0CR HN4 H H 0.000 -4.270 -0.177 2.872
0CR CN3 C CR5 0.000 -5.106 1.828 3.085
0CR NN4 N NRD5 0.000 -4.637 3.003 2.648
0CR CT3 C CH2 0.000 -6.376 1.596 3.862
0CR HT3 H H 0.000 -7.229 1.941 3.274
0CR HT3A H H 0.000 -6.334 2.152 4.801
0CR O08 O O2 0.000 -6.518 0.202 4.138
0CR C19 C CR6 0.000 -7.620 -0.180 4.836
0CR C18 C CR6 0.000 -7.823 -1.524 5.141
0CR C17 C CR16 0.000 -8.945 -1.907 5.856
0CR H17 H H 0.000 -9.103 -2.951 6.096
0CR O07 O O2 0.000 -6.922 -2.456 4.733
0CR C57 C CH2 0.000 -7.171 -3.095 3.479
0CR H57 H H 0.000 -8.248 -3.158 3.311
0CR H57A H H 0.000 -6.746 -4.101 3.493
0CR C70 C CH2 0.000 -6.524 -2.281 2.355
0CR H70 H H 0.000 -5.629 -1.785 2.735
0CR H70A H H 0.000 -7.232 -1.530 1.997
0CR O10 O O2 0.000 -6.169 -3.153 1.280
0CR C26 C CR6 0.000 -7.120 -3.391 0.338
0CR C25 C CR6 0.000 -7.956 -4.497 0.455
0CR O09 O O2 0.000 -7.820 -5.344 1.511
0CR C56 C CH3 0.000 -8.714 -6.459 1.566
0CR H56B H H 0.000 -9.713 -6.110 1.608
0CR H56A H H 0.000 -8.586 -7.058 0.703
0CR H56 H H 0.000 -8.506 -7.036 2.430
0CR C24 C CR16 0.000 -8.926 -4.734 -0.504
0CR H24 H H 0.000 -9.577 -5.594 -0.415
0CR C27 C CR16 0.000 -7.261 -2.532 -0.740
0CR H27 H H 0.000 -6.609 -1.672 -0.835
0CR C28 C CR6 0.000 -8.231 -2.773 -1.695
0CR C23 C CR6 0.000 -9.063 -3.871 -1.576
0CR C29 C CH2 0.000 -8.383 -1.836 -2.866
0CR H29 H H 0.000 -8.927 -2.339 -3.668
0CR H29A H H 0.000 -7.395 -1.542 -3.227
0CR C30 C CR6 0.000 -9.146 -0.611 -2.430
0CR C35 C CR6 0.000 -10.490 -0.493 -2.726
0CR C36 C CH2 0.000 -11.193 -1.591 -3.485
0CR H36 H H 0.000 -10.456 -2.207 -4.004
0CR H36A H H 0.000 -11.877 -1.151 -4.214
0CR C37 C CR6 0.000 -11.971 -2.444 -2.515
0CR C42 C CR6 0.000 -11.458 -3.658 -2.099
0CR C22 C CH2 0.000 -10.123 -4.129 -2.616
0CR H22A H H 0.000 -9.876 -3.586 -3.532
0CR H22 H H 0.000 -10.172 -5.198 -2.831
0CR C41 C CR16 0.000 -12.164 -4.439 -1.206
0CR H41 H H 0.000 -11.760 -5.390 -0.883
0CR C40 C CR6 0.000 -13.388 -4.006 -0.724
0CR C39 C CR6 0.000 -13.910 -2.787 -1.147
0CR O06 O O2 0.000 -15.115 -2.361 -0.683
0CR C59 C CH3 0.000 -15.585 -1.100 -1.162
0CR H59B H H 0.000 -14.895 -0.341 -0.899
0CR H59A H H 0.000 -15.684 -1.136 -2.217
0CR H59 H H 0.000 -16.527 -0.885 -0.728
0CR C38 C CR16 0.000 -13.196 -2.009 -2.044
0CR H38 H H 0.000 -13.598 -1.060 -2.376
0CR O12 O O2 0.000 -14.081 -4.769 0.163
0CR C52 C CH2 0.000 -13.814 -4.550 1.551
0CR H52 H H 0.000 -12.740 -4.426 1.699
0CR H73 H H 0.000 -14.163 -5.410 2.128
0CR C60 C CH2 0.000 -14.545 -3.290 2.018
0CR H60 H H 0.000 -15.459 -3.163 1.434
0CR H74 H H 0.000 -13.899 -2.422 1.874
0CR O04 O O2 0.000 -14.875 -3.416 3.403
0CR C11 C CR6 0.000 -13.972 -2.933 4.297
0CR C10 C CR16 0.000 -14.103 -1.643 4.787
0CR H10 H H 0.000 -14.933 -1.025 4.469
0CR C34 C CR16 0.000 -11.192 0.628 -2.328
0CR H34 H H 0.000 -12.244 0.721 -2.567
0CR C33 C CR6 0.000 -10.551 1.634 -1.625
0CR C32 C CR6 0.000 -9.197 1.517 -1.327
0CR O03 O O2 0.000 -8.562 2.504 -0.642
0CR C51 C CH3 0.000 -7.171 2.316 -0.373
0CR H51B H H 0.000 -6.797 3.149 0.164
0CR H51A H H 0.000 -7.038 1.437 0.204
0CR H51 H H 0.000 -6.643 2.220 -1.287
0CR C31 C CR16 0.000 -8.497 0.392 -1.733
0CR H31 H H 0.000 -7.443 0.299 -1.504
0CR O11 O O2 0.000 -11.242 2.735 -1.226
0CR C46 C CH2 0.000 -11.825 2.697 0.078
0CR H46 H H 0.000 -12.131 1.675 0.309
0CR H71 H H 0.000 -12.699 3.352 0.104
0CR C47 C CH2 0.000 -10.801 3.170 1.109
0CR H47 H H 0.000 -10.128 3.896 0.647
0CR H721 H H 0.000 -10.223 2.315 1.465
0CR O01 O O2 0.000 -11.478 3.780 2.210
0CR C04 C CR6 0.000 -11.931 2.951 3.190
0CR C03 C CR16 0.000 -11.109 2.624 4.256
0CR H03 H H 0.000 -10.112 3.041 4.319
0CR C20 C CR16 0.000 -8.545 0.766 5.248
0CR H20 H H 0.000 -8.390 1.812 5.013
0CR C21 C CR6 0.000 -9.665 0.377 5.959
0CR C01 C CH2 0.000 -10.671 1.408 6.400
0CR H01A H H 0.000 -10.148 2.302 6.747
0CR H01 H H 0.000 -11.275 1.002 7.215
0CR C16 C CR6 0.000 -9.862 -0.957 6.265
0CR C15 C CH2 0.000 -11.084 -1.378 7.042
0CR H15 H H 0.000 -11.501 -0.514 7.565
0CR H15A H H 0.000 -10.809 -2.144 7.769
0CR C14 C CR6 0.000 -12.110 -1.932 6.087
0CR C13 C CR16 0.000 -11.982 -3.225 5.610
0CR H13 H H 0.000 -11.155 -3.842 5.938
0CR C12 C CR6 0.000 -12.910 -3.728 4.714
0CR O05 O O2 0.000 -12.784 -4.998 4.244
0CR CT5 C CH2 0.000 -11.669 -5.757 4.715
0CR HT5 H H 0.000 -11.726 -5.850 5.802
0CR HT5A H H 0.000 -10.742 -5.248 4.443
0CR CN5 C CR5 0.000 -11.694 -7.129 4.091
0CR NN7 N NRD5 0.000 -10.812 -8.114 4.287
0CR NN8 N NRD5 0.000 -11.162 -9.133 3.585
0CR NN9 N NR5 0.000 -12.236 -8.870 2.927
0CR CI5 C CH2 0.000 -12.932 -9.786 2.018
0CR HI5 H H 0.000 -13.759 -9.261 1.536
0CR HI5A H H 0.000 -13.322 -10.634 2.585
0CR CI6 C CH2 0.000 -11.954 -10.287 0.953
0CR HI6 H H 0.000 -11.127 -10.811 1.437
0CR HI6A H H 0.000 -11.564 -9.438 0.388
0CR CO5 C C 0.000 -12.669 -11.229 0.019
0CR O52 O OC -0.500 -13.882 -11.481 0.193
0CR O51 O OC -0.500 -12.051 -11.758 -0.931
0CR CN6 C CR15 0.000 -12.612 -7.603 3.216
0CR HN6 H H 0.000 -13.473 -7.075 2.826
0CR C09 C CR6 0.000 -13.173 -1.147 5.682
0CR C08 C CH2 0.000 -13.313 0.259 6.209
0CR H08 H H 0.000 -12.711 0.375 7.113
0CR H08A H H 0.000 -14.361 0.462 6.443
0CR C07 C CR6 0.000 -12.835 1.227 5.157
0CR C02 C CR6 0.000 -11.565 1.765 5.240
0CR C06 C CR16 0.000 -13.664 1.561 4.102
0CR H06 H H 0.000 -14.664 1.149 4.048
0CR C05 C CR6 0.000 -13.215 2.424 3.115
0CR O02 O O2 0.000 -14.030 2.755 2.078
0CR C58 C CH2 0.000 -15.335 2.175 2.067
0CR H58 H H 0.000 -15.873 2.474 2.969
0CR H58A H H 0.000 -15.250 1.087 2.039
0CR C71 C CR5 0.000 -16.088 2.654 0.851
0CR N2 N NRD5 0.000 -17.337 2.326 0.503
0CR C72 C CR15 0.000 -15.632 3.499 -0.103
0CR H72 H H 0.000 -14.656 3.966 -0.145
0CR N4 N NR5 0.000 -16.640 3.643 -0.993
0CR N3 N NRD5 0.000 -17.634 2.929 -0.595
0CR C69 C CH2 0.000 -16.607 4.468 -2.202
0CR H69 H H 0.000 -15.607 4.889 -2.327
0CR H69A H H 0.000 -17.332 5.279 -2.108
0CR C68 C CH2 0.000 -16.956 3.608 -3.418
0CR H68 H H 0.000 -17.956 3.187 -3.290
0CR H68A H H 0.000 -16.231 2.797 -3.509
0CR C65 C CR6 0.000 -16.922 4.457 -4.662
0CR C64 C CR16 0.000 -15.748 4.585 -5.379
0CR H64 H H 0.000 -14.852 4.076 -5.047
0CR C62 C CR16 0.000 -15.717 5.364 -6.521
0CR H62 H H 0.000 -14.797 5.463 -7.083
0CR C66 C CR16 0.000 -18.066 5.109 -5.085
0CR H66 H H 0.000 -18.986 5.010 -4.522
0CR C67 C CR16 0.000 -18.035 5.887 -6.228
0CR H67 H H 0.000 -18.931 6.396 -6.561
0CR C61 C CR6 0.000 -16.860 6.015 -6.945
0CR S1 S ST 0.000 -16.818 7.014 -8.396
0CR O13 O OS 0.000 -18.155 7.084 -8.873
0CR O14 O OS 0.000 -15.737 6.533 -9.183
0CR N1 N NH2 0.000 -16.409 8.547 -7.925
0CR HN1A H H 0.000 -16.663 8.895 -7.002
0CR HN1 H H 0.000 -15.896 9.167 -8.550
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
0CR O32 n/a CO3 START
0CR CO3 O32 CI4 .
0CR O31 CO3 . .
0CR CI4 CO3 CI3 .
0CR HI4 CI4 . .
0CR HI4A CI4 . .
0CR CI3 CI4 NN6 .
0CR HI3 CI3 . .
0CR HI3A CI3 . .
0CR NN6 CI3 CN4 .
0CR NN5 NN6 . .
0CR CN4 NN6 CN3 .
0CR HN4 CN4 . .
0CR CN3 CN4 CT3 .
0CR NN4 CN3 . .
0CR CT3 CN3 O08 .
0CR HT3 CT3 . .
0CR HT3A CT3 . .
0CR O08 CT3 C19 .
0CR C19 O08 C20 .
0CR C18 C19 O07 .
0CR C17 C18 H17 .
0CR H17 C17 . .
0CR O07 C18 C57 .
0CR C57 O07 C70 .
0CR H57 C57 . .
0CR H57A C57 . .
0CR C70 C57 O10 .
0CR H70 C70 . .
0CR H70A C70 . .
0CR O10 C70 C26 .
0CR C26 O10 C27 .
0CR C25 C26 C24 .
0CR O09 C25 C56 .
0CR C56 O09 H56 .
0CR H56B C56 . .
0CR H56A C56 . .
0CR H56 C56 . .
0CR C24 C25 H24 .
0CR H24 C24 . .
0CR C27 C26 C28 .
0CR H27 C27 . .
0CR C28 C27 C29 .
0CR C23 C28 . .
0CR C29 C28 C30 .
0CR H29 C29 . .
0CR H29A C29 . .
0CR C30 C29 C35 .
0CR C35 C30 C34 .
0CR C36 C35 C37 .
0CR H36 C36 . .
0CR H36A C36 . .
0CR C37 C36 C42 .
0CR C42 C37 C41 .
0CR C22 C42 H22 .
0CR H22A C22 . .
0CR H22 C22 . .
0CR C41 C42 C40 .
0CR H41 C41 . .
0CR C40 C41 O12 .
0CR C39 C40 C38 .
0CR O06 C39 C59 .
0CR C59 O06 H59 .
0CR H59B C59 . .
0CR H59A C59 . .
0CR H59 C59 . .
0CR C38 C39 H38 .
0CR H38 C38 . .
0CR O12 C40 C52 .
0CR C52 O12 C60 .
0CR H52 C52 . .
0CR H73 C52 . .
0CR C60 C52 O04 .
0CR H60 C60 . .
0CR H74 C60 . .
0CR O04 C60 C11 .
0CR C11 O04 C10 .
0CR C10 C11 H10 .
0CR H10 C10 . .
0CR C34 C35 C33 .
0CR H34 C34 . .
0CR C33 C34 O11 .
0CR C32 C33 C31 .
0CR O03 C32 C51 .
0CR C51 O03 H51 .
0CR H51B C51 . .
0CR H51A C51 . .
0CR H51 C51 . .
0CR C31 C32 H31 .
0CR H31 C31 . .
0CR O11 C33 C46 .
0CR C46 O11 C47 .
0CR H46 C46 . .
0CR H71 C46 . .
0CR C47 C46 O01 .
0CR H47 C47 . .
0CR H721 C47 . .
0CR O01 C47 C04 .
0CR C04 O01 C03 .
0CR C03 C04 H03 .
0CR H03 C03 . .
0CR C20 C19 C21 .
0CR H20 C20 . .
0CR C21 C20 C16 .
0CR C01 C21 H01 .
0CR H01A C01 . .
0CR H01 C01 . .
0CR C16 C21 C15 .
0CR C15 C16 C14 .
0CR H15 C15 . .
0CR H15A C15 . .
0CR C14 C15 C09 .
0CR C13 C14 C12 .
0CR H13 C13 . .
0CR C12 C13 O05 .
0CR O05 C12 CT5 .
0CR CT5 O05 CN5 .
0CR HT5 CT5 . .
0CR HT5A CT5 . .
0CR CN5 CT5 NN7 .
0CR NN7 CN5 NN8 .
0CR NN8 NN7 NN9 .
0CR NN9 NN8 CN6 .
0CR CI5 NN9 CI6 .
0CR HI5 CI5 . .
0CR HI5A CI5 . .
0CR CI6 CI5 CO5 .
0CR HI6 CI6 . .
0CR HI6A CI6 . .
0CR CO5 CI6 O51 .
0CR O52 CO5 . .
0CR O51 CO5 . .
0CR CN6 NN9 HN6 .
0CR HN6 CN6 . .
0CR C09 C14 C08 .
0CR C08 C09 C07 .
0CR H08 C08 . .
0CR H08A C08 . .
0CR C07 C08 C06 .
0CR C02 C07 . .
0CR C06 C07 C05 .
0CR H06 C06 . .
0CR C05 C06 O02 .
0CR O02 C05 C58 .
0CR C58 O02 C71 .
0CR H58 C58 . .
0CR H58A C58 . .
0CR C71 C58 C72 .
0CR N2 C71 . .
0CR C72 C71 N4 .
0CR H72 C72 . .
0CR N4 C72 C69 .
0CR N3 N4 . .
0CR C69 N4 C68 .
0CR H69 C69 . .
0CR H69A C69 . .
0CR C68 C69 C65 .
0CR H68 C68 . .
0CR H68A C68 . .
0CR C65 C68 C66 .
0CR C64 C65 C62 .
0CR H64 C64 . .
0CR C62 C64 H62 .
0CR H62 C62 . .
0CR C66 C65 C67 .
0CR H66 C66 . .
0CR C67 C66 C61 .
0CR H67 C67 . .
0CR C61 C67 S1 .
0CR S1 C61 N1 .
0CR O13 S1 . .
0CR O14 S1 . .
0CR N1 S1 HN1 .
0CR HN1A N1 . .
0CR HN1 N1 . END
0CR N2 N3 . ADD
0CR C01 C02 . ADD
0CR C02 C03 . ADD
0CR C04 C05 . ADD
0CR C09 C10 . ADD
0CR C11 C12 . ADD
0CR C16 C17 . ADD
0CR C22 C23 . ADD
0CR C23 C24 . ADD
0CR C30 C31 . ADD
0CR C37 C38 . ADD
0CR C61 C62 . ADD
0CR CN5 CN6 . ADD
0CR NN4 NN5 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
0CR N1 S1 single 1.600 0.020
0CR HN1 N1 single 1.010 0.020
0CR HN1A N1 single 1.010 0.020
0CR N2 C71 single 1.350 0.020
0CR N2 N3 double 1.404 0.020
0CR C01 C21 single 1.511 0.020
0CR H01 C01 single 1.092 0.020
0CR H01A C01 single 1.092 0.020
0CR C01 C02 single 1.511 0.020
0CR C02 C03 double 1.390 0.020
0CR H03 C03 single 1.083 0.020
0CR C03 C04 single 1.390 0.020
0CR C04 C05 double 1.487 0.020
0CR C05 C06 single 1.390 0.020
0CR C06 C07 double 1.390 0.020
0CR H06 C06 single 1.083 0.020
0CR C02 C07 single 1.487 0.020
0CR C07 C08 single 1.511 0.020
0CR C08 C09 single 1.511 0.020
0CR H08 C08 single 1.092 0.020
0CR H08A C08 single 1.092 0.020
0CR C09 C14 single 1.487 0.020
0CR C09 C10 double 1.390 0.020
0CR C10 C11 single 1.390 0.020
0CR H10 C10 single 1.083 0.020
0CR C11 C12 double 1.487 0.020
0CR O05 C12 single 1.370 0.020
0CR C12 C13 single 1.390 0.020
0CR H13 C13 single 1.083 0.020
0CR C13 C14 double 1.390 0.020
0CR C14 C15 single 1.511 0.020
0CR H15 C15 single 1.092 0.020
0CR H15A C15 single 1.092 0.020
0CR C15 C16 single 1.511 0.020
0CR C16 C17 single 1.390 0.020
0CR H17 C17 single 1.083 0.020
0CR C17 C18 double 1.390 0.020
0CR O07 C18 single 1.370 0.020
0CR C18 C19 single 1.487 0.020
0CR C20 C19 double 1.390 0.020
0CR C21 C20 single 1.390 0.020
0CR H20 C20 single 1.083 0.020
0CR C16 C21 double 1.487 0.020
0CR C22 C23 single 1.511 0.020
0CR H22 C22 single 1.092 0.020
0CR H22A C22 single 1.092 0.020
0CR C23 C28 double 1.487 0.020
0CR C23 C24 single 1.390 0.020
0CR C24 C25 double 1.390 0.020
0CR H24 C24 single 1.083 0.020
0CR C25 C26 single 1.487 0.020
0CR O09 C25 single 1.370 0.020
0CR C26 O10 single 1.370 0.020
0CR C27 C26 double 1.390 0.020
0CR H27 C27 single 1.083 0.020
0CR C28 C27 single 1.390 0.020
0CR C29 C28 single 1.511 0.020
0CR H29 C29 single 1.092 0.020
0CR H29A C29 single 1.092 0.020
0CR C30 C29 single 1.511 0.020
0CR C30 C31 single 1.390 0.020
0CR C31 C32 double 1.390 0.020
0CR H31 C31 single 1.083 0.020
0CR O03 C32 single 1.370 0.020
0CR C32 C33 single 1.487 0.020
0CR O11 C33 single 1.370 0.020
0CR C33 C34 double 1.390 0.020
0CR H34 C34 single 1.083 0.020
0CR C35 C30 double 1.487 0.020
0CR C34 C35 single 1.390 0.020
0CR C36 C35 single 1.511 0.020
0CR C37 C36 single 1.511 0.020
0CR H36 C36 single 1.092 0.020
0CR H36A C36 single 1.092 0.020
0CR C42 C37 single 1.487 0.020
0CR C37 C38 double 1.390 0.020
0CR C38 C39 single 1.390 0.020
0CR H38 C38 single 1.083 0.020
0CR C39 C40 double 1.487 0.020
0CR C40 C41 single 1.390 0.020
0CR O12 C40 single 1.370 0.020
0CR H41 C41 single 1.083 0.020
0CR C22 C42 single 1.511 0.020
0CR C41 C42 double 1.390 0.020
0CR C47 C46 single 1.524 0.020
0CR H46 C46 single 1.092 0.020
0CR H47 C47 single 1.092 0.020
0CR H51 C51 single 1.059 0.020
0CR H51A C51 single 1.059 0.020
0CR H51B C51 single 1.059 0.020
0CR C60 C52 single 1.524 0.020
0CR H52 C52 single 1.092 0.020
0CR H56 C56 single 1.059 0.020
0CR H56A C56 single 1.059 0.020
0CR H56B C56 single 1.059 0.020
0CR C57 O07 single 1.426 0.020
0CR H57 C57 single 1.092 0.020
0CR H57A C57 single 1.092 0.020
0CR C58 O02 single 1.426 0.020
0CR H58 C58 single 1.092 0.020
0CR H58A C58 single 1.092 0.020
0CR H59 C59 single 1.059 0.020
0CR H59A C59 single 1.059 0.020
0CR H59B C59 single 1.059 0.020
0CR O04 C60 single 1.426 0.020
0CR H60 C60 single 1.092 0.020
0CR C04 O01 single 1.370 0.020
0CR O01 C47 single 1.426 0.020
0CR O02 C05 single 1.370 0.020
0CR C51 O03 single 1.426 0.020
0CR C11 O04 single 1.370 0.020
0CR O06 C39 single 1.370 0.020
0CR C59 O06 single 1.426 0.020
0CR C19 O08 single 1.370 0.020
0CR O08 CT3 single 1.426 0.020
0CR C56 O09 single 1.426 0.020
0CR O10 C70 single 1.426 0.020
0CR C46 O11 single 1.426 0.020
0CR C52 O12 single 1.426 0.020
0CR C61 C67 single 1.390 0.020
0CR C61 C62 double 1.390 0.020
0CR C62 C64 single 1.390 0.020
0CR H62 C62 single 1.083 0.020
0CR C64 C65 double 1.390 0.020
0CR H64 C64 single 1.083 0.020
0CR C66 C65 single 1.390 0.020
0CR C65 C68 single 1.511 0.020
0CR H66 C66 single 1.083 0.020
0CR C67 C66 double 1.390 0.020
0CR H67 C67 single 1.083 0.020
0CR H68 C68 single 1.092 0.020
0CR H68A C68 single 1.092 0.020
0CR C68 C69 single 1.524 0.020
0CR C69 N4 single 1.462 0.020
0CR H69 C69 single 1.092 0.020
0CR H69A C69 single 1.092 0.020
0CR S1 C61 single 1.595 0.020
0CR O13 S1 double 1.436 0.020
0CR O14 S1 double 1.436 0.020
0CR C70 C57 single 1.524 0.020
0CR H70 C70 single 1.092 0.020
0CR H70A C70 single 1.092 0.020
0CR C71 C58 single 1.510 0.020
0CR C72 C71 double 1.387 0.020
0CR H72 C72 single 1.083 0.020
0CR N3 N4 single 1.402 0.020
0CR N4 C72 single 1.337 0.020
0CR CT5 O05 single 1.426 0.020
0CR HT5 CT5 single 1.092 0.020
0CR HT5A CT5 single 1.092 0.020
0CR CN5 CT5 single 1.510 0.020
0CR CN5 CN6 double 1.387 0.020
0CR HN6 CN6 single 1.083 0.020
0CR NN7 CN5 single 1.350 0.020
0CR NN8 NN7 double 1.404 0.020
0CR CN6 NN9 single 1.337 0.020
0CR NN9 NN8 single 1.402 0.020
0CR CI5 NN9 single 1.462 0.020
0CR HI5 CI5 single 1.092 0.020
0CR HI5A CI5 single 1.092 0.020
0CR CI6 CI5 single 1.524 0.020
0CR HI6 CI6 single 1.092 0.020
0CR HI6A CI6 single 1.092 0.020
0CR CO5 CI6 single 1.510 0.020
0CR O51 CO5 deloc 1.250 0.020
0CR O52 CO5 deloc 1.250 0.020
0CR O31 CO3 deloc 1.250 0.020
0CR CO3 O32 deloc 1.250 0.020
0CR CI3 CI4 single 1.524 0.020
0CR HI3 CI3 single 1.092 0.020
0CR HI3A CI3 single 1.092 0.020
0CR CI4 CO3 single 1.510 0.020
0CR HI4 CI4 single 1.092 0.020
0CR HI4A CI4 single 1.092 0.020
0CR NN4 NN5 double 1.404 0.020
0CR NN6 CI3 single 1.462 0.020
0CR NN5 NN6 single 1.402 0.020
0CR CT3 CN3 single 1.510 0.020
0CR HT3 CT3 single 1.092 0.020
0CR HT3A CT3 single 1.092 0.020
0CR NN4 CN3 single 1.350 0.020
0CR CN4 NN6 single 1.337 0.020
0CR CN3 CN4 double 1.387 0.020
0CR HN4 CN4 single 1.083 0.020
0CR H71 C46 single 1.092 0.020
0CR H721 C47 single 1.092 0.020
0CR H73 C52 single 1.092 0.020
0CR H74 C60 single 1.092 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
0CR O32 CO3 O31 123.000 3.000
0CR O32 CO3 CI4 118.500 3.000
0CR O31 CO3 CI4 118.500 3.000
0CR CO3 CI4 HI4 109.470 3.000
0CR CO3 CI4 HI4A 109.470 3.000
0CR CO3 CI4 CI3 109.470 3.000
0CR HI4 CI4 HI4A 107.900 3.000
0CR HI4 CI4 CI3 109.470 3.000
0CR HI4A CI4 CI3 109.470 3.000
0CR CI4 CI3 HI3 109.470 3.000
0CR CI4 CI3 HI3A 109.470 3.000
0CR CI4 CI3 NN6 109.500 3.000
0CR HI3 CI3 HI3A 107.900 3.000
0CR HI3 CI3 NN6 109.500 3.000
0CR HI3A CI3 NN6 109.500 3.000
0CR CI3 NN6 NN5 108.000 3.000
0CR CI3 NN6 CN4 126.000 3.000
0CR NN5 NN6 CN4 108.000 3.000
0CR NN6 NN5 NN4 108.000 3.000
0CR NN6 CN4 HN4 126.000 3.000
0CR NN6 CN4 CN3 108.000 3.000
0CR HN4 CN4 CN3 126.000 3.000
0CR CN4 CN3 NN4 108.000 3.000
0CR CN4 CN3 CT3 126.000 3.000
0CR NN4 CN3 CT3 126.000 3.000
0CR CN3 NN4 NN5 108.000 3.000
0CR CN3 CT3 HT3 109.470 3.000
0CR CN3 CT3 HT3A 109.470 3.000
0CR CN3 CT3 O08 109.500 3.000
0CR HT3 CT3 HT3A 107.900 3.000
0CR HT3 CT3 O08 109.470 3.000
0CR HT3A CT3 O08 109.470 3.000
0CR CT3 O08 C19 120.000 3.000
0CR O08 C19 C18 120.000 3.000
0CR O08 C19 C20 120.000 3.000
0CR C18 C19 C20 120.000 3.000
0CR C19 C18 C17 120.000 3.000
0CR C19 C18 O07 120.000 3.000
0CR C17 C18 O07 120.000 3.000
0CR C18 C17 H17 120.000 3.000
0CR C18 C17 C16 120.000 3.000
0CR H17 C17 C16 120.000 3.000
0CR C18 O07 C57 120.000 3.000
0CR O07 C57 H57 109.470 3.000
0CR O07 C57 H57A 109.470 3.000
0CR O07 C57 C70 109.470 3.000
0CR H57 C57 H57A 107.900 3.000
0CR H57 C57 C70 109.470 3.000
0CR H57A C57 C70 109.470 3.000
0CR C57 C70 H70 109.470 3.000
0CR C57 C70 H70A 109.470 3.000
0CR C57 C70 O10 109.470 3.000
0CR H70 C70 H70A 107.900 3.000
0CR H70 C70 O10 109.470 3.000
0CR H70A C70 O10 109.470 3.000
0CR C70 O10 C26 120.000 3.000
0CR O10 C26 C25 120.000 3.000
0CR O10 C26 C27 120.000 3.000
0CR C25 C26 C27 120.000 3.000
0CR C26 C25 O09 120.000 3.000
0CR C26 C25 C24 120.000 3.000
0CR O09 C25 C24 120.000 3.000
0CR C25 O09 C56 120.000 3.000
0CR O09 C56 H56B 109.470 3.000
0CR O09 C56 H56A 109.470 3.000
0CR O09 C56 H56 109.470 3.000
0CR H56B C56 H56A 109.470 3.000
0CR H56B C56 H56 109.470 3.000
0CR H56A C56 H56 109.470 3.000
0CR C25 C24 H24 120.000 3.000
0CR C25 C24 C23 120.000 3.000
0CR H24 C24 C23 120.000 3.000
0CR C26 C27 H27 120.000 3.000
0CR C26 C27 C28 120.000 3.000
0CR H27 C27 C28 120.000 3.000
0CR C27 C28 C23 120.000 3.000
0CR C27 C28 C29 120.000 3.000
0CR C23 C28 C29 120.000 3.000
0CR C28 C23 C22 120.000 3.000
0CR C28 C23 C24 120.000 3.000
0CR C22 C23 C24 120.000 3.000
0CR C28 C29 H29 109.470 3.000
0CR C28 C29 H29A 109.470 3.000
0CR C28 C29 C30 109.470 3.000
0CR H29 C29 H29A 107.900 3.000
0CR H29 C29 C30 109.470 3.000
0CR H29A C29 C30 109.470 3.000
0CR C29 C30 C35 120.000 3.000
0CR C29 C30 C31 120.000 3.000
0CR C35 C30 C31 120.000 3.000
0CR C30 C35 C36 120.000 3.000
0CR C30 C35 C34 120.000 3.000
0CR C36 C35 C34 120.000 3.000
0CR C35 C36 H36 109.470 3.000
0CR C35 C36 H36A 109.470 3.000
0CR C35 C36 C37 109.470 3.000
0CR H36 C36 H36A 107.900 3.000
0CR H36 C36 C37 109.470 3.000
0CR H36A C36 C37 109.470 3.000
0CR C36 C37 C42 120.000 3.000
0CR C36 C37 C38 120.000 3.000
0CR C42 C37 C38 120.000 3.000
0CR C37 C42 C22 120.000 3.000
0CR C37 C42 C41 120.000 3.000
0CR C22 C42 C41 120.000 3.000
0CR C42 C22 H22A 109.470 3.000
0CR C42 C22 H22 109.470 3.000
0CR C42 C22 C23 109.470 3.000
0CR H22A C22 H22 107.900 3.000
0CR H22A C22 C23 109.470 3.000
0CR H22 C22 C23 109.470 3.000
0CR C42 C41 H41 120.000 3.000
0CR C42 C41 C40 120.000 3.000
0CR H41 C41 C40 120.000 3.000
0CR C41 C40 C39 120.000 3.000
0CR C41 C40 O12 120.000 3.000
0CR C39 C40 O12 120.000 3.000
0CR C40 C39 O06 120.000 3.000
0CR C40 C39 C38 120.000 3.000
0CR O06 C39 C38 120.000 3.000
0CR C39 O06 C59 120.000 3.000
0CR O06 C59 H59B 109.470 3.000
0CR O06 C59 H59A 109.470 3.000
0CR O06 C59 H59 109.470 3.000
0CR H59B C59 H59A 109.470 3.000
0CR H59B C59 H59 109.470 3.000
0CR H59A C59 H59 109.470 3.000
0CR C39 C38 H38 120.000 3.000
0CR C39 C38 C37 120.000 3.000
0CR H38 C38 C37 120.000 3.000
0CR C40 O12 C52 120.000 3.000
0CR O12 C52 H52 109.470 3.000
0CR O12 C52 H73 109.470 3.000
0CR O12 C52 C60 109.470 3.000
0CR H52 C52 H73 107.900 3.000
0CR H52 C52 C60 109.470 3.000
0CR H73 C52 C60 109.470 3.000
0CR C52 C60 H60 109.470 3.000
0CR C52 C60 H74 109.470 3.000
0CR C52 C60 O04 109.470 3.000
0CR H60 C60 H74 107.900 3.000
0CR H60 C60 O04 109.470 3.000
0CR H74 C60 O04 109.470 3.000
0CR C60 O04 C11 120.000 3.000
0CR O04 C11 C10 120.000 3.000
0CR O04 C11 C12 120.000 3.000
0CR C10 C11 C12 120.000 3.000
0CR C11 C10 H10 120.000 3.000
0CR C11 C10 C09 120.000 3.000
0CR H10 C10 C09 120.000 3.000
0CR C35 C34 H34 120.000 3.000
0CR C35 C34 C33 120.000 3.000
0CR H34 C34 C33 120.000 3.000
0CR C34 C33 C32 120.000 3.000
0CR C34 C33 O11 120.000 3.000
0CR C32 C33 O11 120.000 3.000
0CR C33 C32 O03 120.000 3.000
0CR C33 C32 C31 120.000 3.000
0CR O03 C32 C31 120.000 3.000
0CR C32 O03 C51 120.000 3.000
0CR O03 C51 H51B 109.470 3.000
0CR O03 C51 H51A 109.470 3.000
0CR O03 C51 H51 109.470 3.000
0CR H51B C51 H51A 109.470 3.000
0CR H51B C51 H51 109.470 3.000
0CR H51A C51 H51 109.470 3.000
0CR C32 C31 H31 120.000 3.000
0CR C32 C31 C30 120.000 3.000
0CR H31 C31 C30 120.000 3.000
0CR C33 O11 C46 120.000 3.000
0CR O11 C46 H46 109.470 3.000
0CR O11 C46 H71 109.470 3.000
0CR O11 C46 C47 109.470 3.000
0CR H46 C46 H71 107.900 3.000
0CR H46 C46 C47 109.470 3.000
0CR H71 C46 C47 109.470 3.000
0CR C46 C47 H47 109.470 3.000
0CR C46 C47 H721 109.470 3.000
0CR C46 C47 O01 109.470 3.000
0CR H47 C47 H721 107.900 3.000
0CR H47 C47 O01 109.470 3.000
0CR H721 C47 O01 109.470 3.000
0CR C47 O01 C04 120.000 3.000
0CR O01 C04 C03 120.000 3.000
0CR O01 C04 C05 120.000 3.000
0CR C03 C04 C05 120.000 3.000
0CR C04 C03 H03 120.000 3.000
0CR C04 C03 C02 120.000 3.000
0CR H03 C03 C02 120.000 3.000
0CR C19 C20 H20 120.000 3.000
0CR C19 C20 C21 120.000 3.000
0CR H20 C20 C21 120.000 3.000
0CR C20 C21 C01 120.000 3.000
0CR C20 C21 C16 120.000 3.000
0CR C01 C21 C16 120.000 3.000
0CR C21 C01 H01A 109.470 3.000
0CR C21 C01 H01 109.470 3.000
0CR C21 C01 C02 109.470 3.000
0CR H01A C01 H01 107.900 3.000
0CR H01A C01 C02 109.470 3.000
0CR H01 C01 C02 109.470 3.000
0CR C21 C16 C15 120.000 3.000
0CR C21 C16 C17 120.000 3.000
0CR C15 C16 C17 120.000 3.000
0CR C16 C15 H15 109.470 3.000
0CR C16 C15 H15A 109.470 3.000
0CR C16 C15 C14 109.470 3.000
0CR H15 C15 H15A 107.900 3.000
0CR H15 C15 C14 109.470 3.000
0CR H15A C15 C14 109.470 3.000
0CR C15 C14 C13 120.000 3.000
0CR C15 C14 C09 120.000 3.000
0CR C13 C14 C09 120.000 3.000
0CR C14 C13 H13 120.000 3.000
0CR C14 C13 C12 120.000 3.000
0CR H13 C13 C12 120.000 3.000
0CR C13 C12 O05 120.000 3.000
0CR C13 C12 C11 120.000 3.000
0CR O05 C12 C11 120.000 3.000
0CR C12 O05 CT5 120.000 3.000
0CR O05 CT5 HT5 109.470 3.000
0CR O05 CT5 HT5A 109.470 3.000
0CR O05 CT5 CN5 109.500 3.000
0CR HT5 CT5 HT5A 107.900 3.000
0CR HT5 CT5 CN5 109.470 3.000
0CR HT5A CT5 CN5 109.470 3.000
0CR CT5 CN5 NN7 126.000 3.000
0CR CT5 CN5 CN6 126.000 3.000
0CR NN7 CN5 CN6 108.000 3.000
0CR CN5 NN7 NN8 108.000 3.000
0CR NN7 NN8 NN9 108.000 3.000
0CR NN8 NN9 CI5 108.000 3.000
0CR NN8 NN9 CN6 108.000 3.000
0CR CI5 NN9 CN6 126.000 3.000
0CR NN9 CI5 HI5 109.500 3.000
0CR NN9 CI5 HI5A 109.500 3.000
0CR NN9 CI5 CI6 109.500 3.000
0CR HI5 CI5 HI5A 107.900 3.000
0CR HI5 CI5 CI6 109.470 3.000
0CR HI5A CI5 CI6 109.470 3.000
0CR CI5 CI6 HI6 109.470 3.000
0CR CI5 CI6 HI6A 109.470 3.000
0CR CI5 CI6 CO5 109.470 3.000
0CR HI6 CI6 HI6A 107.900 3.000
0CR HI6 CI6 CO5 109.470 3.000
0CR HI6A CI6 CO5 109.470 3.000
0CR CI6 CO5 O52 118.500 3.000
0CR CI6 CO5 O51 118.500 3.000
0CR O52 CO5 O51 123.000 3.000
0CR NN9 CN6 HN6 126.000 3.000
0CR NN9 CN6 CN5 108.000 3.000
0CR HN6 CN6 CN5 126.000 3.000
0CR C14 C09 C08 120.000 3.000
0CR C14 C09 C10 120.000 3.000
0CR C08 C09 C10 120.000 3.000
0CR C09 C08 H08 109.470 3.000
0CR C09 C08 H08A 109.470 3.000
0CR C09 C08 C07 109.470 3.000
0CR H08 C08 H08A 107.900 3.000
0CR H08 C08 C07 109.470 3.000
0CR H08A C08 C07 109.470 3.000
0CR C08 C07 C02 120.000 3.000
0CR C08 C07 C06 120.000 3.000
0CR C02 C07 C06 120.000 3.000
0CR C07 C02 C01 120.000 3.000
0CR C07 C02 C03 120.000 3.000
0CR C01 C02 C03 120.000 3.000
0CR C07 C06 H06 120.000 3.000
0CR C07 C06 C05 120.000 3.000
0CR H06 C06 C05 120.000 3.000
0CR C06 C05 O02 120.000 3.000
0CR C06 C05 C04 120.000 3.000
0CR O02 C05 C04 120.000 3.000
0CR C05 O02 C58 120.000 3.000
0CR O02 C58 H58 109.470 3.000
0CR O02 C58 H58A 109.470 3.000
0CR O02 C58 C71 109.500 3.000
0CR H58 C58 H58A 107.900 3.000
0CR H58 C58 C71 109.470 3.000
0CR H58A C58 C71 109.470 3.000
0CR C58 C71 N2 126.000 3.000
0CR C58 C71 C72 126.000 3.000
0CR N2 C71 C72 108.000 3.000
0CR C71 N2 N3 108.000 3.000
0CR C71 C72 H72 126.000 3.000
0CR C71 C72 N4 108.000 3.000
0CR H72 C72 N4 126.000 3.000
0CR C72 N4 N3 108.000 3.000
0CR C72 N4 C69 126.000 3.000
0CR N3 N4 C69 108.000 3.000
0CR N4 N3 N2 108.000 3.000
0CR N4 C69 H69 109.500 3.000
0CR N4 C69 H69A 109.500 3.000
0CR N4 C69 C68 109.500 3.000
0CR H69 C69 H69A 107.900 3.000
0CR H69 C69 C68 109.470 3.000
0CR H69A C69 C68 109.470 3.000
0CR C69 C68 H68 109.470 3.000
0CR C69 C68 H68A 109.470 3.000
0CR C69 C68 C65 109.470 3.000
0CR H68 C68 H68A 107.900 3.000
0CR H68 C68 C65 109.470 3.000
0CR H68A C68 C65 109.470 3.000
0CR C68 C65 C64 120.000 3.000
0CR C68 C65 C66 120.000 3.000
0CR C64 C65 C66 120.000 3.000
0CR C65 C64 H64 120.000 3.000
0CR C65 C64 C62 120.000 3.000
0CR H64 C64 C62 120.000 3.000
0CR C64 C62 H62 120.000 3.000
0CR C64 C62 C61 120.000 3.000
0CR H62 C62 C61 120.000 3.000
0CR C65 C66 H66 120.000 3.000
0CR C65 C66 C67 120.000 3.000
0CR H66 C66 C67 120.000 3.000
0CR C66 C67 H67 120.000 3.000
0CR C66 C67 C61 120.000 3.000
0CR H67 C67 C61 120.000 3.000
0CR C67 C61 S1 120.000 3.000
0CR C67 C61 C62 120.000 3.000
0CR S1 C61 C62 120.000 3.000
0CR C61 S1 O13 109.500 3.000
0CR C61 S1 O14 109.500 3.000
0CR C61 S1 N1 109.500 3.000
0CR O13 S1 O14 109.500 3.000
0CR O13 S1 N1 109.500 3.000
0CR O14 S1 N1 109.500 3.000
0CR S1 N1 HN1A 120.000 3.000
0CR S1 N1 HN1 120.000 3.000
0CR HN1A N1 HN1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
0CR var_1 O32 CO3 CI4 CI3 -0.042 20.000 3
0CR var_2 CO3 CI4 CI3 NN6 179.999 20.000 3
0CR var_3 CI4 CI3 NN6 CN4 124.995 20.000 1
0CR CONST_1 CI3 NN6 NN5 NN4 180.000 0.000 0
0CR CONST_2 CI3 NN6 CN4 CN3 180.000 0.000 0
0CR CONST_3 NN6 CN4 CN3 CT3 180.000 0.000 0
0CR CONST_4 CN4 CN3 NN4 NN5 0.000 0.000 0
0CR CONST_5 CN3 NN4 NN5 NN6 0.000 0.000 0
0CR var_4 CN4 CN3 CT3 O08 0.011 20.000 2
0CR var_5 CN3 CT3 O08 C19 -179.980 20.000 1
0CR var_6 CT3 O08 C19 C20 -0.051 20.000 1
0CR CONST_6 O08 C19 C18 O07 0.000 0.000 0
0CR CONST_7 C19 C18 C17 C16 0.000 0.000 0
0CR var_7 C19 C18 O07 C57 -92.805 20.000 1
0CR var_8 C18 O07 C57 C70 88.924 20.000 1
0CR var_9 O07 C57 C70 O10 151.092 20.000 3
0CR var_10 C57 C70 O10 C26 87.872 20.000 1
0CR var_11 C70 O10 C26 C27 86.655 20.000 1
0CR CONST_8 O10 C26 C25 C24 180.000 0.000 0
0CR var_12 C26 C25 O09 C56 179.953 20.000 1
0CR var_13 C25 O09 C56 H56 179.985 20.000 1
0CR CONST_9 C26 C25 C24 C23 0.000 0.000 0
0CR CONST_10 O10 C26 C27 C28 180.000 0.000 0
0CR CONST_11 C26 C27 C28 C29 180.000 0.000 0
0CR CONST_12 C27 C28 C23 C22 180.000 0.000 0
0CR CONST_13 C28 C23 C24 C25 0.000 0.000 0
0CR var_14 C27 C28 C29 C30 -79.341 20.000 2
0CR var_15 C28 C29 C30 C35 -100.692 20.000 2
0CR CONST_14 C29 C30 C31 C32 180.000 0.000 0
0CR CONST_15 C29 C30 C35 C34 180.000 0.000 0
0CR var_16 C30 C35 C36 C37 100.687 20.000 2
0CR var_17 C35 C36 C37 C42 -100.600 20.000 2
0CR CONST_16 C36 C37 C38 C39 180.000 0.000 0
0CR CONST_17 C36 C37 C42 C41 180.000 0.000 0
0CR var_18 C37 C42 C22 C23 100.786 20.000 2
0CR var_19 C42 C22 C23 C28 -100.483 20.000 2
0CR CONST_18 C37 C42 C41 C40 0.000 0.000 0
0CR CONST_19 C42 C41 C40 O12 180.000 0.000 0
0CR CONST_20 C41 C40 C39 C38 0.000 0.000 0
0CR var_20 C40 C39 O06 C59 -179.973 20.000 1
0CR var_21 C39 O06 C59 H59 -179.952 20.000 1
0CR CONST_21 C40 C39 C38 C37 0.000 0.000 0
0CR var_22 C41 C40 O12 C52 89.499 20.000 1
0CR var_23 C40 O12 C52 C60 78.321 20.000 1
0CR var_24 O12 C52 C60 O04 150.351 20.000 3
0CR var_25 C52 C60 O04 C11 91.743 20.000 1
0CR var_26 C60 O04 C11 C10 94.142 20.000 1
0CR CONST_22 O04 C11 C12 C13 180.000 0.000 0
0CR CONST_23 O04 C11 C10 C09 180.000 0.000 0
0CR CONST_24 C30 C35 C34 C33 0.000 0.000 0
0CR CONST_25 C35 C34 C33 O11 180.000 0.000 0
0CR CONST_26 C34 C33 C32 C31 0.000 0.000 0
0CR var_27 C33 C32 O03 C51 -179.950 20.000 1
0CR var_28 C32 O03 C51 H51 60.023 20.000 1
0CR CONST_27 C33 C32 C31 C30 0.000 0.000 0
0CR var_29 C34 C33 O11 C46 92.026 20.000 1
0CR var_30 C33 O11 C46 C47 87.009 20.000 1
0CR var_31 O11 C46 C47 O01 150.520 20.000 3
0CR var_32 C46 C47 O01 C04 84.745 20.000 1
0CR var_33 C47 O01 C04 C03 88.876 20.000 1
0CR CONST_28 O01 C04 C05 C06 180.000 0.000 0
0CR CONST_29 O01 C04 C03 C02 180.000 0.000 0
0CR CONST_30 O08 C19 C20 C21 180.000 0.000 0
0CR CONST_31 C19 C20 C21 C16 0.000 0.000 0
0CR var_34 C20 C21 C01 C02 79.570 20.000 2
0CR var_35 C21 C01 C02 C07 101.573 20.000 2
0CR CONST_32 C20 C21 C16 C15 180.000 0.000 0
0CR CONST_33 C21 C16 C17 C18 0.000 0.000 0
0CR var_36 C21 C16 C15 C14 100.425 20.000 2
0CR var_37 C16 C15 C14 C09 -100.476 20.000 2
0CR CONST_34 C15 C14 C13 C12 180.000 0.000 0
0CR CONST_35 C14 C13 C12 O05 180.000 0.000 0
0CR var_38 C13 C12 O05 CT5 -0.056 20.000 1
0CR var_39 C12 O05 CT5 CN5 -179.993 20.000 1
0CR var_40 O05 CT5 CN5 NN7 179.718 20.000 2
0CR CONST_36 CT5 CN5 CN6 NN9 180.000 0.000 0
0CR CONST_37 CT5 CN5 NN7 NN8 180.000 0.000 0
0CR CONST_38 CN5 NN7 NN8 NN9 0.000 0.000 0
0CR CONST_39 NN7 NN8 NN9 CN6 0.000 0.000 0
0CR var_41 NN8 NN9 CI5 CI6 -54.888 20.000 1
0CR var_42 NN9 CI5 CI6 CO5 -180.000 20.000 3
0CR var_43 CI5 CI6 CO5 O51 179.988 20.000 3
0CR CONST_40 NN8 NN9 CN6 CN5 0.000 0.000 0
0CR CONST_41 C15 C14 C09 C08 0.000 0.000 0
0CR CONST_42 C14 C09 C10 C11 0.000 0.000 0
0CR var_44 C14 C09 C08 C07 101.558 20.000 2
0CR var_45 C09 C08 C07 C06 79.659 20.000 2
0CR CONST_43 C08 C07 C02 C01 0.000 0.000 0
0CR CONST_44 C07 C02 C03 C04 0.000 0.000 0
0CR CONST_45 C08 C07 C06 C05 180.000 0.000 0
0CR CONST_46 C07 C06 C05 O02 180.000 0.000 0
0CR var_46 C06 C05 O02 C58 -0.046 20.000 1
0CR var_47 C05 O02 C58 C71 -179.994 20.000 1
0CR var_48 O02 C58 C71 C72 -0.016 20.000 2
0CR CONST_47 C58 C71 N2 N3 180.000 0.000 0
0CR CONST_48 C71 N2 N3 N4 0.000 0.000 0
0CR CONST_49 C58 C71 C72 N4 180.000 0.000 0
0CR CONST_50 C71 C72 N4 C69 180.000 0.000 0
0CR CONST_51 C72 N4 N3 N2 0.000 0.000 0
0CR var_49 C72 N4 C69 C68 124.964 20.000 1
0CR var_50 N4 C69 C68 C65 179.976 20.000 3
0CR var_51 C69 C68 C65 C66 -90.016 20.000 2
0CR CONST_52 C68 C65 C64 C62 180.000 0.000 0
0CR CONST_53 C65 C64 C62 C61 0.000 0.000 0
0CR CONST_54 C68 C65 C66 C67 180.000 0.000 0
0CR CONST_55 C65 C66 C67 C61 0.000 0.000 0
0CR CONST_56 C66 C67 C61 S1 180.000 0.000 0
0CR CONST_57 C67 C61 C62 C64 0.000 0.000 0
0CR var_52 C67 C61 S1 N1 89.996 20.000 1
0CR var_53 C61 S1 N1 HN1 150.008 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
0CR chir_01 S1 N1 C61 O13 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
0CR plan-1 N1 0.020
0CR plan-1 S1 0.020
0CR plan-1 HN1 0.020
0CR plan-1 HN1A 0.020
0CR plan-2 N2 0.020
0CR plan-2 N3 0.020
0CR plan-2 C71 0.020
0CR plan-2 C72 0.020
0CR plan-2 N4 0.020
0CR plan-2 C58 0.020
0CR plan-2 H72 0.020
0CR plan-2 C69 0.020
0CR plan-3 C02 0.020
0CR plan-3 C01 0.020
0CR plan-3 C03 0.020
0CR plan-3 C07 0.020
0CR plan-3 C04 0.020
0CR plan-3 C05 0.020
0CR plan-3 C06 0.020
0CR plan-3 H03 0.020
0CR plan-3 O01 0.020
0CR plan-3 O02 0.020
0CR plan-3 H06 0.020
0CR plan-3 C08 0.020
0CR plan-4 C09 0.020
0CR plan-4 C08 0.020
0CR plan-4 C10 0.020
0CR plan-4 C14 0.020
0CR plan-4 C11 0.020
0CR plan-4 C12 0.020
0CR plan-4 C13 0.020
0CR plan-4 H10 0.020
0CR plan-4 O04 0.020
0CR plan-4 O05 0.020
0CR plan-4 H13 0.020
0CR plan-4 C15 0.020
0CR plan-5 C16 0.020
0CR plan-5 C15 0.020
0CR plan-5 C17 0.020
0CR plan-5 C21 0.020
0CR plan-5 C18 0.020
0CR plan-5 C19 0.020
0CR plan-5 C20 0.020
0CR plan-5 H17 0.020
0CR plan-5 O07 0.020
0CR plan-5 O08 0.020
0CR plan-5 H20 0.020
0CR plan-5 C01 0.020
0CR plan-6 C23 0.020
0CR plan-6 C22 0.020
0CR plan-6 C24 0.020
0CR plan-6 C28 0.020
0CR plan-6 C25 0.020
0CR plan-6 C26 0.020
0CR plan-6 C27 0.020
0CR plan-6 H24 0.020
0CR plan-6 O09 0.020
0CR plan-6 O10 0.020
0CR plan-6 H27 0.020
0CR plan-6 C29 0.020
0CR plan-7 C30 0.020
0CR plan-7 C29 0.020
0CR plan-7 C31 0.020
0CR plan-7 C35 0.020
0CR plan-7 C32 0.020
0CR plan-7 C33 0.020
0CR plan-7 C34 0.020
0CR plan-7 H31 0.020
0CR plan-7 O03 0.020
0CR plan-7 O11 0.020
0CR plan-7 H34 0.020
0CR plan-7 C36 0.020
0CR plan-8 C37 0.020
0CR plan-8 C36 0.020
0CR plan-8 C38 0.020
0CR plan-8 C42 0.020
0CR plan-8 C39 0.020
0CR plan-8 C40 0.020
0CR plan-8 C41 0.020
0CR plan-8 H38 0.020
0CR plan-8 O06 0.020
0CR plan-8 O12 0.020
0CR plan-8 H41 0.020
0CR plan-8 C22 0.020
0CR plan-9 C61 0.020
0CR plan-9 C62 0.020
0CR plan-9 C67 0.020
0CR plan-9 S1 0.020
0CR plan-9 C64 0.020
0CR plan-9 C65 0.020
0CR plan-9 C66 0.020
0CR plan-9 H62 0.020
0CR plan-9 H64 0.020
0CR plan-9 C68 0.020
0CR plan-9 H66 0.020
0CR plan-9 H67 0.020
0CR plan-10 CN5 0.020
0CR plan-10 CT5 0.020
0CR plan-10 CN6 0.020
0CR plan-10 NN7 0.020
0CR plan-10 NN8 0.020
0CR plan-10 NN9 0.020
0CR plan-10 HN6 0.020
0CR plan-10 CI5 0.020
0CR plan-11 CO5 0.020
0CR plan-11 CI6 0.020
0CR plan-11 O51 0.020
0CR plan-11 O52 0.020
0CR plan-12 CO3 0.020
0CR plan-12 O31 0.020
0CR plan-12 O32 0.020
0CR plan-12 CI4 0.020
0CR plan-13 NN4 0.020
0CR plan-13 NN5 0.020
0CR plan-13 CN3 0.020
0CR plan-13 NN6 0.020
0CR plan-13 CN4 0.020
0CR plan-13 CI3 0.020
0CR plan-13 CT3 0.020
0CR plan-13 HN4 0.020
# ------------------------------------------------------
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