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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
757 757 '. ' non-polymer 105 62 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_757
#
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
757 O61 O OC -0.500 0.000 0.000 0.000
757 C60 C C 0.000 -1.219 0.276 0.046
757 O62 O OC -0.500 -1.940 0.100 -0.961
757 C56 C CR6 0.000 -1.810 0.810 1.292
757 C57 C CR16 0.000 -1.008 1.006 2.415
757 H57 H H 0.000 0.048 0.772 2.376
757 C58 C CR6 0.000 -1.570 1.506 3.589
757 C63 C C 0.000 -0.726 1.709 4.785
757 O65 O OC -0.500 0.494 1.435 4.743
757 O64 O OC -0.500 -1.232 2.156 5.838
757 C59 C CR16 0.000 -2.931 1.811 3.634
757 H59 H H 0.000 -3.369 2.199 4.546
757 C55 C CR16 0.000 -3.170 1.120 1.344
757 H55 H H 0.000 -3.793 0.968 0.471
757 C54 C CR6 0.000 -3.725 1.620 2.513
757 N53 N NH1 0.000 -5.090 1.928 2.561
757 HN53 H H 0.000 -5.417 2.681 3.150
757 C51 C C 0.000 -5.967 1.221 1.822
757 O52 O O 0.000 -5.594 0.243 1.209
757 C47 C CH1 0.000 -7.411 1.646 1.757
757 H47 H H 0.000 -7.472 2.743 1.784
757 C48 C CH1 0.000 -8.168 1.062 2.952
757 H48 H H 0.000 -7.666 1.358 3.884
757 C50 C CH3 0.000 -8.191 -0.463 2.847
757 H50B H H 0.000 -8.714 -0.867 3.675
757 H50A H H 0.000 -8.675 -0.749 1.950
757 H50 H H 0.000 -7.198 -0.832 2.844
757 C49 C CH3 0.000 -9.603 1.595 2.955
757 H49B H H 0.000 -10.096 1.280 3.838
757 H49A H H 0.000 -9.588 2.654 2.919
757 H49 H H 0.000 -10.122 1.222 2.110
757 N46 N NH1 0.000 -8.009 1.155 0.513
757 HN46 H H 0.000 -7.623 0.342 0.053
757 C44 C C 0.000 -9.075 1.786 -0.018
757 O45 O O 0.000 -9.538 2.761 0.534
757 C43 C CH2 0.000 -9.689 1.280 -1.298
757 H43 H H 0.000 -10.034 0.254 -1.155
757 H43A H H 0.000 -8.942 1.304 -2.094
757 C41 C CH1 0.000 -10.874 2.170 -1.681
757 H41 H H 0.000 -11.583 2.216 -0.842
757 O42 O OH1 0.000 -10.405 3.486 -1.981
757 HO42 H H 0.000 -9.839 3.455 -2.764
757 C30 C CH1 0.000 -11.575 1.585 -2.909
757 H30 H H 0.000 -10.846 1.457 -3.721
757 C31 C CH2 0.000 -12.683 2.537 -3.365
757 H31 H H 0.000 -13.248 2.075 -4.177
757 H31A H H 0.000 -12.238 3.470 -3.718
757 O32 O O2 0.000 -13.557 2.811 -2.269
757 C33 C CR6 0.000 -14.603 3.645 -2.507
757 C38 C CR16 0.000 -14.779 4.195 -3.769
757 H38 H H 0.000 -14.081 3.962 -4.564
757 C37 C CR6 0.000 -15.847 5.041 -4.011
757 F39 F F 0.000 -16.021 5.573 -5.241
757 C36 C CR16 0.000 -16.732 5.348 -2.992
757 H36 H H 0.000 -17.565 6.014 -3.181
757 C35 C CR6 0.000 -16.555 4.805 -1.732
757 F40 F F 0.000 -17.420 5.105 -0.739
757 C34 C CR16 0.000 -15.491 3.954 -1.488
757 H34 H H 0.000 -15.352 3.529 -0.501
757 N29 N NH1 0.000 -12.159 0.285 -2.566
757 HN29 H H 0.000 -12.400 0.077 -1.608
757 C18 C C 0.000 -12.373 -0.632 -3.530
757 O19 O O 0.000 -12.081 -0.382 -4.683
757 C16 C CR6 0.000 -12.961 -1.944 -3.184
757 C15 C CR16 0.000 -13.183 -2.894 -4.182
757 H15 H H 0.000 -12.923 -2.671 -5.209
757 C14 C CR6 0.000 -13.735 -4.126 -3.857
757 N21 N N 0.000 -13.955 -5.076 -4.858
757 S23 S ST 0.000 -14.010 -6.686 -4.475
757 O25 O OS 0.000 -13.626 -7.346 -5.672
757 C24 C CH3 0.000 -15.757 -7.003 -4.102
757 H24B H H 0.000 -15.915 -8.028 -3.836
757 H24A H H 0.000 -16.094 -6.399 -3.286
757 H24 H H 0.000 -16.377 -6.786 -4.947
757 O26 O OS 0.000 -13.222 -6.792 -3.296
757 C22 C CH3 0.000 -14.138 -4.648 -6.247
757 H22B H H 0.000 -14.770 -5.334 -6.750
757 H22A H H 0.000 -14.580 -3.685 -6.267
757 H22 H H 0.000 -13.198 -4.613 -6.735
757 C13 C CR16 0.000 -14.068 -4.416 -2.542
757 H13 H H 0.000 -14.498 -5.378 -2.293
757 C17 C CR16 0.000 -13.299 -2.229 -1.863
757 H17 H H 0.000 -13.136 -1.489 -1.089
757 C12 C CR6 0.000 -13.849 -3.469 -1.540
757 C10 C C 0.000 -14.205 -3.778 -0.139
757 O11 O O 0.000 -14.688 -4.857 0.141
757 N8 N NH1 0.000 -13.987 -2.866 0.829
757 HN8 H H 0.000 -13.585 -1.969 0.597
757 C7 C CH1 0.000 -14.334 -3.174 2.218
757 H7 H H 0.000 -14.150 -4.240 2.413
757 C9 C CH3 0.000 -15.812 -2.861 2.457
757 H9B H H 0.000 -15.991 -1.833 2.269
757 H9A H H 0.000 -16.408 -3.447 1.807
757 H9 H H 0.000 -16.063 -3.083 3.462
757 C6 C CR6 0.000 -13.488 -2.341 3.145
757 C1 C CR16 0.000 -13.216 -1.021 2.834
757 H1 H H 0.000 -13.608 -0.588 1.922
757 C2 C CR16 0.000 -12.443 -0.255 3.686
757 H2 H H 0.000 -12.236 0.781 3.446
757 C3 C CR16 0.000 -11.933 -0.811 4.844
757 H3 H H 0.000 -11.326 -0.211 5.511
757 C4 C CR16 0.000 -12.200 -2.132 5.153
757 H4 H H 0.000 -11.800 -2.568 6.060
757 C5 C CR16 0.000 -12.977 -2.897 4.303
757 H5 H H 0.000 -13.185 -3.932 4.545
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
757 O61 n/a C60 START
757 C60 O61 C56 .
757 O62 C60 . .
757 C56 C60 C55 .
757 C57 C56 C58 .
757 H57 C57 . .
757 C58 C57 C59 .
757 C63 C58 O64 .
757 O65 C63 . .
757 O64 C63 . .
757 C59 C58 H59 .
757 H59 C59 . .
757 C55 C56 C54 .
757 H55 C55 . .
757 C54 C55 N53 .
757 N53 C54 C51 .
757 HN53 N53 . .
757 C51 N53 C47 .
757 O52 C51 . .
757 C47 C51 N46 .
757 H47 C47 . .
757 C48 C47 C49 .
757 H48 C48 . .
757 C50 C48 H50 .
757 H50B C50 . .
757 H50A C50 . .
757 H50 C50 . .
757 C49 C48 H49 .
757 H49B C49 . .
757 H49A C49 . .
757 H49 C49 . .
757 N46 C47 C44 .
757 HN46 N46 . .
757 C44 N46 C43 .
757 O45 C44 . .
757 C43 C44 C41 .
757 H43 C43 . .
757 H43A C43 . .
757 C41 C43 C30 .
757 H41 C41 . .
757 O42 C41 HO42 .
757 HO42 O42 . .
757 C30 C41 N29 .
757 H30 C30 . .
757 C31 C30 O32 .
757 H31 C31 . .
757 H31A C31 . .
757 O32 C31 C33 .
757 C33 O32 C38 .
757 C38 C33 C37 .
757 H38 C38 . .
757 C37 C38 C36 .
757 F39 C37 . .
757 C36 C37 C35 .
757 H36 C36 . .
757 C35 C36 C34 .
757 F40 C35 . .
757 C34 C35 H34 .
757 H34 C34 . .
757 N29 C30 C18 .
757 HN29 N29 . .
757 C18 N29 C16 .
757 O19 C18 . .
757 C16 C18 C17 .
757 C15 C16 C14 .
757 H15 C15 . .
757 C14 C15 C13 .
757 N21 C14 C22 .
757 S23 N21 O26 .
757 O25 S23 . .
757 C24 S23 H24 .
757 H24B C24 . .
757 H24A C24 . .
757 H24 C24 . .
757 O26 S23 . .
757 C22 N21 H22 .
757 H22B C22 . .
757 H22A C22 . .
757 H22 C22 . .
757 C13 C14 H13 .
757 H13 C13 . .
757 C17 C16 C12 .
757 H17 C17 . .
757 C12 C17 C10 .
757 C10 C12 N8 .
757 O11 C10 . .
757 N8 C10 C7 .
757 HN8 N8 . .
757 C7 N8 C6 .
757 H7 C7 . .
757 C9 C7 H9 .
757 H9B C9 . .
757 H9A C9 . .
757 H9 C9 . .
757 C6 C7 C1 .
757 C1 C6 C2 .
757 H1 C1 . .
757 C2 C1 C3 .
757 H2 C2 . .
757 C3 C2 C4 .
757 H3 C3 . .
757 C4 C3 C5 .
757 H4 C4 . .
757 C5 C4 H5 .
757 H5 C5 . END
757 C6 C5 . ADD
757 C12 C13 . ADD
757 C33 C34 . ADD
757 C54 C59 . 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
757 O11 C10 double 1.220 0.020
757 N8 C10 single 1.330 0.020
757 C10 C12 single 1.500 0.020
757 C7 N8 single 1.450 0.020
757 C6 C7 single 1.480 0.020
757 C9 C7 single 1.524 0.020
757 C6 C5 double 1.390 0.020
757 C1 C6 single 1.390 0.020
757 C5 C4 single 1.390 0.020
757 C4 C3 double 1.390 0.020
757 C3 C2 single 1.390 0.020
757 C2 C1 double 1.390 0.020
757 C12 C13 double 1.390 0.020
757 C12 C17 single 1.390 0.020
757 C13 C14 single 1.390 0.020
757 N21 C14 single 1.400 0.020
757 C14 C15 double 1.390 0.020
757 C22 N21 single 1.455 0.020
757 S23 N21 single 1.520 0.020
757 O26 S23 double 1.436 0.020
757 C24 S23 single 1.662 0.020
757 O25 S23 double 1.436 0.020
757 C15 C16 single 1.390 0.020
757 C17 C16 double 1.390 0.020
757 C16 C18 single 1.500 0.020
757 O19 C18 double 1.220 0.020
757 C18 N29 single 1.330 0.020
757 N29 C30 single 1.450 0.020
757 C31 C30 single 1.524 0.020
757 C30 C41 single 1.524 0.020
757 O32 C31 single 1.426 0.020
757 C33 O32 single 1.370 0.020
757 C33 C34 double 1.390 0.020
757 C38 C33 single 1.390 0.020
757 C34 C35 single 1.390 0.020
757 F40 C35 single 1.345 0.020
757 C35 C36 double 1.390 0.020
757 C36 C37 single 1.390 0.020
757 F39 C37 single 1.345 0.020
757 C37 C38 double 1.390 0.020
757 O42 C41 single 1.432 0.020
757 C41 C43 single 1.524 0.020
757 C43 C44 single 1.510 0.020
757 O45 C44 double 1.220 0.020
757 C44 N46 single 1.330 0.020
757 N46 C47 single 1.450 0.020
757 C48 C47 single 1.524 0.020
757 C47 C51 single 1.500 0.020
757 C49 C48 single 1.524 0.020
757 C50 C48 single 1.524 0.020
757 O52 C51 double 1.220 0.020
757 C51 N53 single 1.330 0.020
757 N53 C54 single 1.350 0.020
757 C54 C59 double 1.390 0.020
757 C54 C55 single 1.390 0.020
757 C59 C58 single 1.390 0.020
757 C63 C58 single 1.500 0.020
757 C58 C57 double 1.390 0.020
757 O64 C63 deloc 1.250 0.020
757 O65 C63 deloc 1.250 0.020
757 C55 C56 double 1.390 0.020
757 C57 C56 single 1.390 0.020
757 C56 C60 single 1.500 0.020
757 O62 C60 deloc 1.250 0.020
757 C60 O61 deloc 1.250 0.020
757 HN8 N8 single 1.010 0.020
757 H7 C7 single 1.099 0.020
757 H5 C5 single 1.083 0.020
757 H4 C4 single 1.083 0.020
757 H3 C3 single 1.083 0.020
757 H2 C2 single 1.083 0.020
757 H1 C1 single 1.083 0.020
757 H9 C9 single 1.059 0.020
757 H9A C9 single 1.059 0.020
757 H9B C9 single 1.059 0.020
757 H13 C13 single 1.083 0.020
757 H22 C22 single 1.059 0.020
757 H22A C22 single 1.059 0.020
757 H22B C22 single 1.059 0.020
757 H24 C24 single 1.059 0.020
757 H24A C24 single 1.059 0.020
757 H24B C24 single 1.059 0.020
757 H15 C15 single 1.083 0.020
757 H17 C17 single 1.083 0.020
757 HN29 N29 single 1.010 0.020
757 H30 C30 single 1.099 0.020
757 H31 C31 single 1.092 0.020
757 H31A C31 single 1.092 0.020
757 H34 C34 single 1.083 0.020
757 H36 C36 single 1.083 0.020
757 H38 C38 single 1.083 0.020
757 H41 C41 single 1.099 0.020
757 HO42 O42 single 0.967 0.020
757 H43 C43 single 1.092 0.020
757 H43A C43 single 1.092 0.020
757 HN46 N46 single 1.010 0.020
757 H47 C47 single 1.099 0.020
757 H48 C48 single 1.099 0.020
757 H49 C49 single 1.059 0.020
757 H49A C49 single 1.059 0.020
757 H49B C49 single 1.059 0.020
757 H50 C50 single 1.059 0.020
757 H50A C50 single 1.059 0.020
757 H50B C50 single 1.059 0.020
757 HN53 N53 single 1.010 0.020
757 H59 C59 single 1.083 0.020
757 H55 C55 single 1.083 0.020
757 H57 C57 single 1.083 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
757 O61 C60 O62 123.000 3.000
757 O61 C60 C56 120.000 3.000
757 O62 C60 C56 120.000 3.000
757 C60 C56 C57 120.000 3.000
757 C60 C56 C55 120.000 3.000
757 C57 C56 C55 120.000 3.000
757 C56 C57 H57 120.000 3.000
757 C56 C57 C58 120.000 3.000
757 H57 C57 C58 120.000 3.000
757 C57 C58 C63 120.000 3.000
757 C57 C58 C59 120.000 3.000
757 C63 C58 C59 120.000 3.000
757 C58 C63 O65 120.000 3.000
757 C58 C63 O64 120.000 3.000
757 O65 C63 O64 123.000 3.000
757 C58 C59 H59 120.000 3.000
757 C58 C59 C54 120.000 3.000
757 H59 C59 C54 120.000 3.000
757 C56 C55 H55 120.000 3.000
757 C56 C55 C54 120.000 3.000
757 H55 C55 C54 120.000 3.000
757 C55 C54 N53 120.000 3.000
757 C55 C54 C59 120.000 3.000
757 N53 C54 C59 120.000 3.000
757 C54 N53 HN53 120.000 3.000
757 C54 N53 C51 120.000 3.000
757 HN53 N53 C51 120.000 3.000
757 N53 C51 O52 123.000 3.000
757 N53 C51 C47 116.500 3.000
757 O52 C51 C47 120.500 3.000
757 C51 C47 H47 108.810 3.000
757 C51 C47 C48 109.470 3.000
757 C51 C47 N46 111.600 3.000
757 H47 C47 C48 108.340 3.000
757 H47 C47 N46 108.550 3.000
757 C48 C47 N46 110.000 3.000
757 C47 C48 H48 108.340 3.000
757 C47 C48 C50 111.000 3.000
757 C47 C48 C49 111.000 3.000
757 H48 C48 C50 108.340 3.000
757 H48 C48 C49 108.340 3.000
757 C50 C48 C49 111.000 3.000
757 C48 C50 H50B 109.470 3.000
757 C48 C50 H50A 109.470 3.000
757 C48 C50 H50 109.470 3.000
757 H50B C50 H50A 109.470 3.000
757 H50B C50 H50 109.470 3.000
757 H50A C50 H50 109.470 3.000
757 C48 C49 H49B 109.470 3.000
757 C48 C49 H49A 109.470 3.000
757 C48 C49 H49 109.470 3.000
757 H49B C49 H49A 109.470 3.000
757 H49B C49 H49 109.470 3.000
757 H49A C49 H49 109.470 3.000
757 C47 N46 HN46 118.500 3.000
757 C47 N46 C44 121.500 3.000
757 HN46 N46 C44 120.000 3.000
757 N46 C44 O45 123.000 3.000
757 N46 C44 C43 116.500 3.000
757 O45 C44 C43 120.500 3.000
757 C44 C43 H43 109.470 3.000
757 C44 C43 H43A 109.470 3.000
757 C44 C43 C41 109.470 3.000
757 H43 C43 H43A 107.900 3.000
757 H43 C43 C41 109.470 3.000
757 H43A C43 C41 109.470 3.000
757 C43 C41 H41 108.340 3.000
757 C43 C41 O42 109.470 3.000
757 C43 C41 C30 111.000 3.000
757 H41 C41 O42 109.470 3.000
757 H41 C41 C30 108.340 3.000
757 O42 C41 C30 109.470 3.000
757 C41 O42 HO42 109.470 3.000
757 C41 C30 H30 108.340 3.000
757 C41 C30 C31 111.000 3.000
757 C41 C30 N29 110.000 3.000
757 H30 C30 C31 108.340 3.000
757 H30 C30 N29 108.550 3.000
757 C31 C30 N29 110.000 3.000
757 C30 C31 H31 109.470 3.000
757 C30 C31 H31A 109.470 3.000
757 C30 C31 O32 109.470 3.000
757 H31 C31 H31A 107.900 3.000
757 H31 C31 O32 109.470 3.000
757 H31A C31 O32 109.470 3.000
757 C31 O32 C33 120.000 3.000
757 O32 C33 C38 120.000 3.000
757 O32 C33 C34 120.000 3.000
757 C38 C33 C34 120.000 3.000
757 C33 C38 H38 120.000 3.000
757 C33 C38 C37 120.000 3.000
757 H38 C38 C37 120.000 3.000
757 C38 C37 F39 120.000 3.000
757 C38 C37 C36 120.000 3.000
757 F39 C37 C36 120.000 3.000
757 C37 C36 H36 120.000 3.000
757 C37 C36 C35 120.000 3.000
757 H36 C36 C35 120.000 3.000
757 C36 C35 F40 120.000 3.000
757 C36 C35 C34 120.000 3.000
757 F40 C35 C34 120.000 3.000
757 C35 C34 H34 120.000 3.000
757 C35 C34 C33 120.000 3.000
757 H34 C34 C33 120.000 3.000
757 C30 N29 HN29 118.500 3.000
757 C30 N29 C18 121.500 3.000
757 HN29 N29 C18 120.000 3.000
757 N29 C18 O19 123.000 3.000
757 N29 C18 C16 120.000 3.000
757 O19 C18 C16 120.500 3.000
757 C18 C16 C15 120.000 3.000
757 C18 C16 C17 120.000 3.000
757 C15 C16 C17 120.000 3.000
757 C16 C15 H15 120.000 3.000
757 C16 C15 C14 120.000 3.000
757 H15 C15 C14 120.000 3.000
757 C15 C14 N21 120.000 3.000
757 C15 C14 C13 120.000 3.000
757 N21 C14 C13 120.000 3.000
757 C14 N21 S23 120.000 3.000
757 C14 N21 C22 120.000 3.000
757 S23 N21 C22 120.000 3.000
757 N21 S23 C24 109.500 3.000
757 N21 S23 O25 109.500 3.000
757 N21 S23 O26 109.500 3.000
757 C24 S23 O25 109.500 3.000
757 C24 S23 O26 109.500 3.000
757 O25 S23 O26 109.500 3.000
757 S23 C24 H24B 109.500 3.000
757 S23 C24 H24A 109.500 3.000
757 S23 C24 H24 109.500 3.000
757 H24B C24 H24A 109.470 3.000
757 H24B C24 H24 109.470 3.000
757 H24A C24 H24 109.470 3.000
757 N21 C22 H22B 109.470 3.000
757 N21 C22 H22A 109.470 3.000
757 N21 C22 H22 109.470 3.000
757 H22B C22 H22A 109.470 3.000
757 H22B C22 H22 109.470 3.000
757 H22A C22 H22 109.470 3.000
757 C14 C13 H13 120.000 3.000
757 C14 C13 C12 120.000 3.000
757 H13 C13 C12 120.000 3.000
757 C16 C17 H17 120.000 3.000
757 C16 C17 C12 120.000 3.000
757 H17 C17 C12 120.000 3.000
757 C17 C12 C10 120.000 3.000
757 C17 C12 C13 120.000 3.000
757 C10 C12 C13 120.000 3.000
757 C12 C10 O11 120.500 3.000
757 C12 C10 N8 120.000 3.000
757 O11 C10 N8 123.000 3.000
757 C10 N8 HN8 120.000 3.000
757 C10 N8 C7 121.500 3.000
757 HN8 N8 C7 118.500 3.000
757 N8 C7 H7 108.550 3.000
757 N8 C7 C9 110.000 3.000
757 N8 C7 C6 109.470 3.000
757 H7 C7 C9 108.340 3.000
757 H7 C7 C6 109.470 3.000
757 C9 C7 C6 109.470 3.000
757 C7 C9 H9B 109.470 3.000
757 C7 C9 H9A 109.470 3.000
757 C7 C9 H9 109.470 3.000
757 H9B C9 H9A 109.470 3.000
757 H9B C9 H9 109.470 3.000
757 H9A C9 H9 109.470 3.000
757 C7 C6 C1 120.000 3.000
757 C7 C6 C5 120.000 3.000
757 C1 C6 C5 120.000 3.000
757 C6 C1 H1 120.000 3.000
757 C6 C1 C2 120.000 3.000
757 H1 C1 C2 120.000 3.000
757 C1 C2 H2 120.000 3.000
757 C1 C2 C3 120.000 3.000
757 H2 C2 C3 120.000 3.000
757 C2 C3 H3 120.000 3.000
757 C2 C3 C4 120.000 3.000
757 H3 C3 C4 120.000 3.000
757 C3 C4 H4 120.000 3.000
757 C3 C4 C5 120.000 3.000
757 H4 C4 C5 120.000 3.000
757 C4 C5 H5 120.000 3.000
757 C4 C5 C6 120.000 3.000
757 H5 C5 C6 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
757 var_1 O61 C60 C56 C55 179.952 20.000 1
757 CONST_1 C60 C56 C57 C58 180.000 0.000 0
757 CONST_2 C56 C57 C58 C59 0.000 0.000 0
757 var_2 C57 C58 C63 O64 -179.917 20.000 1
757 CONST_3 C57 C58 C59 C54 0.000 0.000 0
757 CONST_4 C60 C56 C55 C54 180.000 0.000 0
757 CONST_5 C56 C55 C54 N53 180.000 0.000 0
757 CONST_6 C55 C54 C59 C58 0.000 0.000 0
757 var_3 C55 C54 N53 C51 31.428 20.000 1
757 CONST_7 C54 N53 C51 C47 180.000 0.000 0
757 var_4 N53 C51 C47 N46 155.125 20.000 3
757 var_5 C51 C47 C48 C49 174.978 20.000 3
757 var_6 C47 C48 C50 H50 59.964 20.000 3
757 var_7 C47 C48 C49 H49 66.283 20.000 3
757 var_8 C51 C47 N46 C44 -155.071 20.000 3
757 CONST_8 C47 N46 C44 C43 180.000 0.000 0
757 var_9 N46 C44 C43 C41 -179.964 20.000 3
757 var_10 C44 C43 C41 C30 -174.950 20.000 3
757 var_11 C43 C41 O42 HO42 64.676 20.000 1
757 var_12 C43 C41 C30 N29 64.883 20.000 3
757 var_13 C41 C30 C31 O32 -54.244 20.000 3
757 var_14 C30 C31 O32 C33 -179.929 20.000 1
757 var_15 C31 O32 C33 C38 -0.363 20.000 1
757 CONST_9 O32 C33 C34 C35 180.000 0.000 0
757 CONST_10 O32 C33 C38 C37 180.000 0.000 0
757 CONST_11 C33 C38 C37 C36 0.000 0.000 0
757 CONST_12 C38 C37 C36 C35 0.000 0.000 0
757 CONST_13 C37 C36 C35 C34 0.000 0.000 0
757 CONST_14 C36 C35 C34 C33 0.000 0.000 0
757 var_16 C41 C30 N29 C18 -154.973 20.000 3
757 CONST_15 C30 N29 C18 C16 180.000 0.000 0
757 var_17 N29 C18 C16 C17 0.251 20.000 1
757 CONST_16 C18 C16 C15 C14 180.000 0.000 0
757 CONST_17 C16 C15 C14 C13 0.000 0.000 0
757 var_18 C15 C14 N21 C22 -25.008 20.000 1
757 var_19 C14 N21 S23 O26 -26.099 20.000 1
757 var_20 N21 S23 C24 H24 60.057 20.000 1
757 var_21 C14 N21 C22 H22 89.997 20.000 1
757 CONST_18 C15 C14 C13 C12 0.000 0.000 0
757 CONST_19 C18 C16 C17 C12 180.000 0.000 0
757 CONST_20 C16 C17 C12 C10 180.000 0.000 0
757 CONST_21 C17 C12 C13 C14 0.000 0.000 0
757 var_22 C17 C12 C10 N8 -0.616 20.000 1
757 CONST_22 C12 C10 N8 C7 180.000 0.000 0
757 var_23 C10 N8 C7 C6 155.037 20.000 3
757 var_24 N8 C7 C9 H9 -179.975 20.000 3
757 var_25 N8 C7 C6 C1 39.695 20.000 1
757 CONST_23 C7 C6 C5 C4 180.000 0.000 0
757 CONST_24 C7 C6 C1 C2 180.000 0.000 0
757 CONST_25 C6 C1 C2 C3 0.000 0.000 0
757 CONST_26 C1 C2 C3 C4 0.000 0.000 0
757 CONST_27 C2 C3 C4 C5 0.000 0.000 0
757 CONST_28 C3 C4 C5 C6 0.000 0.000 0
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
757 chir_01 C7 N8 C6 C9 negativ
757 chir_02 S23 N21 O26 C24 negativ
757 chir_03 C30 N29 C31 C41 negativ
757 chir_04 C41 C30 O42 C43 positiv
757 chir_05 C47 N46 C48 C51 negativ
757 chir_06 C48 C47 C49 C50 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
757 plan-1 C10 0.020
757 plan-1 O11 0.020
757 plan-1 N8 0.020
757 plan-1 C12 0.020
757 plan-1 HN8 0.020
757 plan-2 N8 0.020
757 plan-2 C10 0.020
757 plan-2 C7 0.020
757 plan-2 HN8 0.020
757 plan-3 C6 0.020
757 plan-3 C7 0.020
757 plan-3 C5 0.020
757 plan-3 C1 0.020
757 plan-3 C4 0.020
757 plan-3 C3 0.020
757 plan-3 C2 0.020
757 plan-3 H5 0.020
757 plan-3 H4 0.020
757 plan-3 H3 0.020
757 plan-3 H2 0.020
757 plan-3 H1 0.020
757 plan-4 C12 0.020
757 plan-4 C10 0.020
757 plan-4 C13 0.020
757 plan-4 C17 0.020
757 plan-4 C14 0.020
757 plan-4 C15 0.020
757 plan-4 C16 0.020
757 plan-4 H13 0.020
757 plan-4 N21 0.020
757 plan-4 H15 0.020
757 plan-4 H17 0.020
757 plan-4 C18 0.020
757 plan-5 N21 0.020
757 plan-5 C14 0.020
757 plan-5 C22 0.020
757 plan-5 S23 0.020
757 plan-6 C18 0.020
757 plan-6 C16 0.020
757 plan-6 O19 0.020
757 plan-6 N29 0.020
757 plan-6 HN29 0.020
757 plan-7 N29 0.020
757 plan-7 C18 0.020
757 plan-7 C30 0.020
757 plan-7 HN29 0.020
757 plan-8 C33 0.020
757 plan-8 O32 0.020
757 plan-8 C34 0.020
757 plan-8 C38 0.020
757 plan-8 C35 0.020
757 plan-8 C36 0.020
757 plan-8 C37 0.020
757 plan-8 H34 0.020
757 plan-8 F40 0.020
757 plan-8 H36 0.020
757 plan-8 F39 0.020
757 plan-8 H38 0.020
757 plan-9 C44 0.020
757 plan-9 C43 0.020
757 plan-9 O45 0.020
757 plan-9 N46 0.020
757 plan-9 HN46 0.020
757 plan-10 N46 0.020
757 plan-10 C44 0.020
757 plan-10 C47 0.020
757 plan-10 HN46 0.020
757 plan-11 C51 0.020
757 plan-11 C47 0.020
757 plan-11 O52 0.020
757 plan-11 N53 0.020
757 plan-11 HN53 0.020
757 plan-12 N53 0.020
757 plan-12 C51 0.020
757 plan-12 C54 0.020
757 plan-12 HN53 0.020
757 plan-13 C54 0.020
757 plan-13 N53 0.020
757 plan-13 C59 0.020
757 plan-13 C55 0.020
757 plan-13 C58 0.020
757 plan-13 C56 0.020
757 plan-13 C57 0.020
757 plan-13 H59 0.020
757 plan-13 C63 0.020
757 plan-13 H55 0.020
757 plan-13 C60 0.020
757 plan-13 H57 0.020
757 plan-13 HN53 0.020
757 plan-14 C63 0.020
757 plan-14 C58 0.020
757 plan-14 O64 0.020
757 plan-14 O65 0.020
757 plan-15 C60 0.020
757 plan-15 C56 0.020
757 plan-15 O62 0.020
757 plan-15 O61 0.020
# ------------------------------------------------------
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