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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
3BC 3BC '. ' non-polymer 108 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3BC
#
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
3BC O49 O O 0.000 0.000 0.000 0.000
3BC C48 C C 0.000 -0.235 -1.041 0.576
3BC N50 N N 0.000 0.406 -1.335 1.725
3BC C52 C CH3 0.000 0.078 -2.563 2.453
3BC H523 H H 0.000 0.959 -3.130 2.610
3BC H522 H H 0.000 -0.353 -2.317 3.390
3BC H521 H H 0.000 -0.613 -3.137 1.890
3BC C51 C CH3 0.000 1.432 -0.428 2.245
3BC H513 H H 0.000 2.213 -0.330 1.535
3BC H512 H H 0.000 1.004 0.524 2.429
3BC H511 H H 0.000 1.826 -0.817 3.148
3BC C41 C CH1 0.000 -1.243 -2.006 0.007
3BC H41 H H 0.000 -1.784 -2.497 0.828
3BC C42 C CR6 0.000 -0.532 -3.046 -0.819
3BC C44 C CR16 0.000 -0.403 -4.337 -0.343
3BC H44 H H 0.000 -0.813 -4.601 0.625
3BC C46 C CR16 0.000 0.249 -5.292 -1.100
3BC H46 H H 0.000 0.350 -6.304 -0.727
3BC C47 C CR16 0.000 0.773 -4.955 -2.334
3BC H47 H H 0.000 1.285 -5.703 -2.927
3BC C45 C CR16 0.000 0.642 -3.665 -2.812
3BC H45 H H 0.000 1.054 -3.401 -3.778
3BC C43 C CR16 0.000 -0.013 -2.711 -2.056
3BC H43 H H 0.000 -0.121 -1.702 -2.433
3BC N40 N NH1 0.000 -2.193 -1.278 -0.837
3BC HN40 H H 0.000 -2.043 -1.222 -1.834
3BC C37 C C 0.000 -3.268 -0.682 -0.283
3BC O38 O O 0.000 -3.449 -0.749 0.914
3BC C36 C CH2 0.000 -4.245 0.067 -1.151
3BC H361 H H 0.000 -4.671 -0.615 -1.890
3BC H362 H H 0.000 -3.727 0.880 -1.664
3BC N35 N NH1 0.000 -5.316 0.618 -0.318
3BC HN35 H H 0.000 -5.310 0.463 0.680
3BC C39 C C 0.000 -6.311 1.332 -0.882
3BC O34 O O 0.000 -6.318 1.518 -2.082
3BC C33 C C 0.000 -7.401 1.893 -0.034
3BC O32 O O 0.000 -7.393 1.708 1.160
3BC C27 C CH1 0.000 -8.513 2.691 -0.666
3BC H27 H H 0.000 -8.865 2.176 -1.571
3BC C28 C CH2 0.000 -7.994 4.081 -1.038
3BC H281 H H 0.000 -7.107 3.982 -1.667
3BC H282 H H 0.000 -7.735 4.628 -0.129
3BC C29 C CH1 0.000 -9.080 4.842 -1.801
3BC H29 H H 0.000 -10.121 4.589 -1.560
3BC C31 C CH2 0.000 -8.787 5.225 -3.254
3BC H311 H H 0.000 -9.543 5.460 -4.006
3BC H312 H H 0.000 -7.803 5.192 -3.726
3BC C30 C CH2 0.000 -8.796 6.301 -2.166
3BC H302 H H 0.000 -9.657 6.917 -1.900
3BC H301 H H 0.000 -7.918 6.649 -1.620
3BC N26 N NH1 0.000 -9.620 2.821 0.284
3BC HN26 H H 0.000 -9.702 3.650 0.854
3BC C24 C C 0.000 -10.530 1.833 0.397
3BC O25 O O 0.000 -10.382 0.798 -0.218
3BC C18 C CH1 0.000 -11.732 2.015 1.289
3BC H18 H H 0.000 -12.132 3.034 1.190
3BC C19 C CH1 0.000 -11.360 1.722 2.759
3BC H19 H H 0.000 -10.402 2.091 3.152
3BC C21 C CT 0.000 -12.491 1.400 3.738
3BC C23 C CH3 0.000 -13.922 1.718 3.302
3BC H233 H H 0.000 -14.013 2.757 3.114
3BC H232 H H 0.000 -14.151 1.179 2.419
3BC H231 H H 0.000 -14.596 1.439 4.070
3BC C22 C CH3 0.000 -12.206 1.563 5.233
3BC H223 H H 0.000 -11.948 2.570 5.437
3BC H222 H H 0.000 -13.069 1.301 5.789
3BC H221 H H 0.000 -11.402 0.930 5.511
3BC C20 C CH1 0.000 -11.743 0.244 2.980
3BC H20 H H 0.000 -11.059 -0.408 3.541
3BC C17 C CH2 0.000 -12.290 -0.234 1.618
3BC H172 H H 0.000 -13.122 -0.933 1.734
3BC H171 H H 0.000 -11.514 -0.694 1.003
3BC N16 N N 0.000 -12.776 1.016 0.959
3BC C14 C C 0.000 -13.888 1.181 0.217
3BC O15 O O 0.000 -14.171 2.278 -0.215
3BC C9 C CH1 0.000 -14.781 0.002 -0.075
3BC H9 H H 0.000 -14.730 -0.711 0.760
3BC C10 C CT 0.000 -14.317 -0.683 -1.361
3BC C13 C CH3 0.000 -14.356 0.320 -2.516
3BC H133 H H 0.000 -14.034 -0.153 -3.408
3BC H132 H H 0.000 -15.346 0.675 -2.644
3BC H131 H H 0.000 -13.715 1.136 -2.300
3BC C12 C CH3 0.000 -15.243 -1.859 -1.676
3BC H123 H H 0.000 -14.923 -2.335 -2.567
3BC H122 H H 0.000 -15.217 -2.555 -0.877
3BC H121 H H 0.000 -16.234 -1.506 -1.802
3BC C11 C CH3 0.000 -12.887 -1.194 -1.179
3BC H113 H H 0.000 -12.595 -1.743 -2.037
3BC H112 H H 0.000 -12.231 -0.372 -1.047
3BC H111 H H 0.000 -12.841 -1.821 -0.327
3BC N8 N NH1 0.000 -16.162 0.465 -0.239
3BC HN8 H H 0.000 -16.345 1.416 -0.526
3BC C1 C C 0.000 -17.187 -0.379 -0.006
3BC O2 O O 0.000 -16.966 -1.522 0.339
3BC O3 O O2 0.000 -18.456 0.046 -0.157
3BC C4 C CT 0.000 -19.560 -0.863 0.094
3BC C7 C CH3 0.000 -19.457 -2.062 -0.850
3BC H73 H H 0.000 -20.262 -2.726 -0.668
3BC H72 H H 0.000 -19.497 -1.727 -1.854
3BC H71 H H 0.000 -18.540 -2.566 -0.683
3BC C6 C CH3 0.000 -20.884 -0.135 -0.148
3BC H63 H H 0.000 -21.690 -0.797 0.035
3BC H62 H H 0.000 -20.956 0.696 0.505
3BC H61 H H 0.000 -20.925 0.201 -1.152
3BC C5 C CH3 0.000 -19.502 -1.348 1.543
3BC H53 H H 0.000 -20.308 -2.011 1.727
3BC H52 H H 0.000 -18.586 -1.853 1.711
3BC H51 H H 0.000 -19.573 -0.519 2.198
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
3BC O49 n/a C48 START
3BC C48 O49 C41 .
3BC N50 C48 C51 .
3BC C52 N50 H521 .
3BC H523 C52 . .
3BC H522 C52 . .
3BC H521 C52 . .
3BC C51 N50 H511 .
3BC H513 C51 . .
3BC H512 C51 . .
3BC H511 C51 . .
3BC C41 C48 N40 .
3BC H41 C41 . .
3BC C42 C41 C44 .
3BC C44 C42 C46 .
3BC H44 C44 . .
3BC C46 C44 C47 .
3BC H46 C46 . .
3BC C47 C46 C45 .
3BC H47 C47 . .
3BC C45 C47 C43 .
3BC H45 C45 . .
3BC C43 C45 H43 .
3BC H43 C43 . .
3BC N40 C41 C37 .
3BC HN40 N40 . .
3BC C37 N40 C36 .
3BC O38 C37 . .
3BC C36 C37 N35 .
3BC H361 C36 . .
3BC H362 C36 . .
3BC N35 C36 C39 .
3BC HN35 N35 . .
3BC C39 N35 C33 .
3BC O34 C39 . .
3BC C33 C39 C27 .
3BC O32 C33 . .
3BC C27 C33 N26 .
3BC H27 C27 . .
3BC C28 C27 C29 .
3BC H281 C28 . .
3BC H282 C28 . .
3BC C29 C28 C31 .
3BC H29 C29 . .
3BC C31 C29 C30 .
3BC H311 C31 . .
3BC H312 C31 . .
3BC C30 C31 H301 .
3BC H302 C30 . .
3BC H301 C30 . .
3BC N26 C27 C24 .
3BC HN26 N26 . .
3BC C24 N26 C18 .
3BC O25 C24 . .
3BC C18 C24 N16 .
3BC H18 C18 . .
3BC C19 C18 C21 .
3BC H19 C19 . .
3BC C21 C19 C20 .
3BC C23 C21 H231 .
3BC H233 C23 . .
3BC H232 C23 . .
3BC H231 C23 . .
3BC C22 C21 H221 .
3BC H223 C22 . .
3BC H222 C22 . .
3BC H221 C22 . .
3BC C20 C21 C17 .
3BC H20 C20 . .
3BC C17 C20 H171 .
3BC H172 C17 . .
3BC H171 C17 . .
3BC N16 C18 C14 .
3BC C14 N16 C9 .
3BC O15 C14 . .
3BC C9 C14 N8 .
3BC H9 C9 . .
3BC C10 C9 C11 .
3BC C13 C10 H131 .
3BC H133 C13 . .
3BC H132 C13 . .
3BC H131 C13 . .
3BC C12 C10 H121 .
3BC H123 C12 . .
3BC H122 C12 . .
3BC H121 C12 . .
3BC C11 C10 H111 .
3BC H113 C11 . .
3BC H112 C11 . .
3BC H111 C11 . .
3BC N8 C9 C1 .
3BC HN8 N8 . .
3BC C1 N8 O3 .
3BC O2 C1 . .
3BC O3 C1 C4 .
3BC C4 O3 C5 .
3BC C7 C4 H71 .
3BC H73 C7 . .
3BC H72 C7 . .
3BC H71 C7 . .
3BC C6 C4 H61 .
3BC H63 C6 . .
3BC H62 C6 . .
3BC H61 C6 . .
3BC C5 C4 H51 .
3BC H53 C5 . .
3BC H52 C5 . .
3BC H51 C5 . END
3BC N16 C17 . ADD
3BC C19 C20 . ADD
3BC C29 C30 . ADD
3BC C42 C43 . 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
3BC O2 C1 double 1.220 0.020
3BC O3 C1 single 1.454 0.020
3BC C1 N8 single 1.330 0.020
3BC C4 O3 single 1.426 0.020
3BC C5 C4 single 1.524 0.020
3BC C6 C4 single 1.524 0.020
3BC C7 C4 single 1.524 0.020
3BC H51 C5 single 1.059 0.020
3BC H52 C5 single 1.059 0.020
3BC H53 C5 single 1.059 0.020
3BC H61 C6 single 1.059 0.020
3BC H62 C6 single 1.059 0.020
3BC H63 C6 single 1.059 0.020
3BC H71 C7 single 1.059 0.020
3BC H72 C7 single 1.059 0.020
3BC H73 C7 single 1.059 0.020
3BC N8 C9 single 1.450 0.020
3BC HN8 N8 single 1.010 0.020
3BC C10 C9 single 1.524 0.020
3BC C9 C14 single 1.500 0.020
3BC H9 C9 single 1.099 0.020
3BC C11 C10 single 1.524 0.020
3BC C12 C10 single 1.524 0.020
3BC C13 C10 single 1.524 0.020
3BC H111 C11 single 1.059 0.020
3BC H112 C11 single 1.059 0.020
3BC H113 C11 single 1.059 0.020
3BC H121 C12 single 1.059 0.020
3BC H122 C12 single 1.059 0.020
3BC H123 C12 single 1.059 0.020
3BC H131 C13 single 1.059 0.020
3BC H132 C13 single 1.059 0.020
3BC H133 C13 single 1.059 0.020
3BC O15 C14 double 1.220 0.020
3BC C14 N16 single 1.330 0.020
3BC N16 C17 single 1.455 0.020
3BC N16 C18 single 1.455 0.020
3BC C17 C20 single 1.524 0.020
3BC H171 C17 single 1.092 0.020
3BC H172 C17 single 1.092 0.020
3BC C19 C18 single 1.524 0.020
3BC C18 C24 single 1.500 0.020
3BC H18 C18 single 1.099 0.020
3BC C19 C20 single 1.524 0.020
3BC C21 C19 single 1.524 0.020
3BC H19 C19 single 1.099 0.020
3BC C20 C21 single 1.524 0.020
3BC H20 C20 single 1.099 0.020
3BC C22 C21 single 1.524 0.020
3BC C23 C21 single 1.524 0.020
3BC H221 C22 single 1.059 0.020
3BC H222 C22 single 1.059 0.020
3BC H223 C22 single 1.059 0.020
3BC H231 C23 single 1.059 0.020
3BC H232 C23 single 1.059 0.020
3BC H233 C23 single 1.059 0.020
3BC O25 C24 double 1.220 0.020
3BC C24 N26 single 1.330 0.020
3BC N26 C27 single 1.450 0.020
3BC HN26 N26 single 1.010 0.020
3BC C28 C27 single 1.524 0.020
3BC C27 C33 single 1.500 0.020
3BC H27 C27 single 1.099 0.020
3BC C29 C28 single 1.524 0.020
3BC H281 C28 single 1.092 0.020
3BC H282 C28 single 1.092 0.020
3BC C29 C30 single 1.524 0.020
3BC C31 C29 single 1.524 0.020
3BC H29 C29 single 1.099 0.020
3BC C30 C31 single 1.524 0.020
3BC H301 C30 single 1.092 0.020
3BC H302 C30 single 1.092 0.020
3BC H311 C31 single 1.092 0.020
3BC H312 C31 single 1.092 0.020
3BC O32 C33 double 1.220 0.020
3BC C33 C39 single 1.460 0.020
3BC O34 C39 double 1.220 0.020
3BC N35 C36 single 1.450 0.020
3BC C39 N35 single 1.330 0.020
3BC HN35 N35 single 1.010 0.020
3BC C36 C37 single 1.510 0.020
3BC H361 C36 single 1.092 0.020
3BC H362 C36 single 1.092 0.020
3BC O38 C37 double 1.220 0.020
3BC C37 N40 single 1.330 0.020
3BC N40 C41 single 1.450 0.020
3BC HN40 N40 single 1.010 0.020
3BC C42 C41 single 1.480 0.020
3BC C41 C48 single 1.500 0.020
3BC H41 C41 single 1.099 0.020
3BC C42 C43 single 1.390 0.020
3BC C44 C42 double 1.390 0.020
3BC C43 C45 double 1.390 0.020
3BC H43 C43 single 1.083 0.020
3BC C46 C44 single 1.390 0.020
3BC H44 C44 single 1.083 0.020
3BC C45 C47 single 1.390 0.020
3BC H45 C45 single 1.083 0.020
3BC C47 C46 double 1.390 0.020
3BC H46 C46 single 1.083 0.020
3BC H47 C47 single 1.083 0.020
3BC C48 O49 double 1.220 0.020
3BC N50 C48 single 1.330 0.020
3BC C51 N50 single 1.455 0.020
3BC C52 N50 single 1.455 0.020
3BC H511 C51 single 1.059 0.020
3BC H512 C51 single 1.059 0.020
3BC H513 C51 single 1.059 0.020
3BC H521 C52 single 1.059 0.020
3BC H522 C52 single 1.059 0.020
3BC H523 C52 single 1.059 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
3BC O49 C48 N50 123.000 3.000
3BC O49 C48 C41 120.500 3.000
3BC N50 C48 C41 116.500 3.000
3BC C48 N50 C52 127.000 3.000
3BC C48 N50 C51 127.000 3.000
3BC C52 N50 C51 120.000 3.000
3BC N50 C52 H523 109.470 3.000
3BC N50 C52 H522 109.470 3.000
3BC N50 C52 H521 109.470 3.000
3BC H523 C52 H522 109.470 3.000
3BC H523 C52 H521 109.470 3.000
3BC H522 C52 H521 109.470 3.000
3BC N50 C51 H513 109.470 3.000
3BC N50 C51 H512 109.470 3.000
3BC N50 C51 H511 109.470 3.000
3BC H513 C51 H512 109.470 3.000
3BC H513 C51 H511 109.470 3.000
3BC H512 C51 H511 109.470 3.000
3BC C48 C41 H41 108.810 3.000
3BC C48 C41 C42 109.500 3.000
3BC C48 C41 N40 111.600 3.000
3BC H41 C41 C42 109.470 3.000
3BC H41 C41 N40 108.550 3.000
3BC C42 C41 N40 109.470 3.000
3BC C41 C42 C44 120.000 3.000
3BC C41 C42 C43 120.000 3.000
3BC C44 C42 C43 120.000 3.000
3BC C42 C44 H44 120.000 3.000
3BC C42 C44 C46 120.000 3.000
3BC H44 C44 C46 120.000 3.000
3BC C44 C46 H46 120.000 3.000
3BC C44 C46 C47 120.000 3.000
3BC H46 C46 C47 120.000 3.000
3BC C46 C47 H47 120.000 3.000
3BC C46 C47 C45 120.000 3.000
3BC H47 C47 C45 120.000 3.000
3BC C47 C45 H45 120.000 3.000
3BC C47 C45 C43 120.000 3.000
3BC H45 C45 C43 120.000 3.000
3BC C45 C43 H43 120.000 3.000
3BC C45 C43 C42 120.000 3.000
3BC H43 C43 C42 120.000 3.000
3BC C41 N40 HN40 118.500 3.000
3BC C41 N40 C37 121.500 3.000
3BC HN40 N40 C37 120.000 3.000
3BC N40 C37 O38 123.000 3.000
3BC N40 C37 C36 116.500 3.000
3BC O38 C37 C36 120.500 3.000
3BC C37 C36 H361 109.470 3.000
3BC C37 C36 H362 109.470 3.000
3BC C37 C36 N35 111.600 3.000
3BC H361 C36 H362 107.900 3.000
3BC H361 C36 N35 109.470 3.000
3BC H362 C36 N35 109.470 3.000
3BC C36 N35 HN35 118.500 3.000
3BC C36 N35 C39 121.500 3.000
3BC HN35 N35 C39 120.000 3.000
3BC N35 C39 O34 123.000 3.000
3BC N35 C39 C33 120.000 3.000
3BC O34 C39 C33 120.500 3.000
3BC C39 C33 O32 120.500 3.000
3BC C39 C33 C27 120.000 3.000
3BC O32 C33 C27 120.500 3.000
3BC C33 C27 H27 108.810 3.000
3BC C33 C27 C28 109.470 3.000
3BC C33 C27 N26 111.600 3.000
3BC H27 C27 C28 108.340 3.000
3BC H27 C27 N26 108.550 3.000
3BC C28 C27 N26 110.000 3.000
3BC C27 C28 H281 109.470 3.000
3BC C27 C28 H282 109.470 3.000
3BC C27 C28 C29 111.000 3.000
3BC H281 C28 H282 107.900 3.000
3BC H281 C28 C29 109.470 3.000
3BC H282 C28 C29 109.470 3.000
3BC C28 C29 H29 108.340 3.000
3BC C28 C29 C31 109.470 3.000
3BC C28 C29 C30 109.470 3.000
3BC H29 C29 C31 108.340 3.000
3BC H29 C29 C30 108.340 3.000
3BC C31 C29 C30 60.000 3.000
3BC C29 C31 H311 109.470 3.000
3BC C29 C31 H312 109.470 3.000
3BC C29 C31 C30 60.000 3.000
3BC H311 C31 H312 107.900 3.000
3BC H311 C31 C30 109.470 3.000
3BC H312 C31 C30 109.470 3.000
3BC C31 C30 H302 109.470 3.000
3BC C31 C30 H301 109.470 3.000
3BC C31 C30 C29 60.000 3.000
3BC H302 C30 H301 107.900 3.000
3BC H302 C30 C29 109.470 3.000
3BC H301 C30 C29 109.470 3.000
3BC C27 N26 HN26 118.500 3.000
3BC C27 N26 C24 121.500 3.000
3BC HN26 N26 C24 120.000 3.000
3BC N26 C24 O25 123.000 3.000
3BC N26 C24 C18 116.500 3.000
3BC O25 C24 C18 120.500 3.000
3BC C24 C18 H18 108.810 3.000
3BC C24 C18 C19 109.470 3.000
3BC C24 C18 N16 111.600 3.000
3BC H18 C18 C19 108.340 3.000
3BC H18 C18 N16 109.470 3.000
3BC C19 C18 N16 105.000 3.000
3BC C18 C19 H19 108.340 3.000
3BC C18 C19 C21 111.000 3.000
3BC C18 C19 C20 111.000 3.000
3BC H19 C19 C21 108.340 3.000
3BC H19 C19 C20 108.340 3.000
3BC C21 C19 C20 60.000 3.000
3BC C19 C21 C23 111.000 3.000
3BC C19 C21 C22 111.000 3.000
3BC C19 C21 C20 60.000 3.000
3BC C23 C21 C22 111.000 3.000
3BC C23 C21 C20 111.000 3.000
3BC C22 C21 C20 111.000 3.000
3BC C21 C23 H233 109.470 3.000
3BC C21 C23 H232 109.470 3.000
3BC C21 C23 H231 109.470 3.000
3BC H233 C23 H232 109.470 3.000
3BC H233 C23 H231 109.470 3.000
3BC H232 C23 H231 109.470 3.000
3BC C21 C22 H223 109.470 3.000
3BC C21 C22 H222 109.470 3.000
3BC C21 C22 H221 109.470 3.000
3BC H223 C22 H222 109.470 3.000
3BC H223 C22 H221 109.470 3.000
3BC H222 C22 H221 109.470 3.000
3BC C21 C20 H20 108.340 3.000
3BC C21 C20 C17 111.000 3.000
3BC C21 C20 C19 60.000 3.000
3BC H20 C20 C17 108.340 3.000
3BC H20 C20 C19 108.340 3.000
3BC C17 C20 C19 111.000 3.000
3BC C20 C17 H172 109.470 3.000
3BC C20 C17 H171 109.470 3.000
3BC C20 C17 N16 105.000 3.000
3BC H172 C17 H171 107.900 3.000
3BC H172 C17 N16 109.470 3.000
3BC H171 C17 N16 109.470 3.000
3BC C18 N16 C14 121.000 3.000
3BC C18 N16 C17 112.000 3.000
3BC C14 N16 C17 127.000 3.000
3BC N16 C14 O15 123.000 3.000
3BC N16 C14 C9 116.500 3.000
3BC O15 C14 C9 120.500 3.000
3BC C14 C9 H9 108.810 3.000
3BC C14 C9 C10 109.470 3.000
3BC C14 C9 N8 111.600 3.000
3BC H9 C9 C10 108.340 3.000
3BC H9 C9 N8 108.550 3.000
3BC C10 C9 N8 110.000 3.000
3BC C9 C10 C13 111.000 3.000
3BC C9 C10 C12 111.000 3.000
3BC C9 C10 C11 111.000 3.000
3BC C13 C10 C12 111.000 3.000
3BC C13 C10 C11 111.000 3.000
3BC C12 C10 C11 111.000 3.000
3BC C10 C13 H133 109.470 3.000
3BC C10 C13 H132 109.470 3.000
3BC C10 C13 H131 109.470 3.000
3BC H133 C13 H132 109.470 3.000
3BC H133 C13 H131 109.470 3.000
3BC H132 C13 H131 109.470 3.000
3BC C10 C12 H123 109.470 3.000
3BC C10 C12 H122 109.470 3.000
3BC C10 C12 H121 109.470 3.000
3BC H123 C12 H122 109.470 3.000
3BC H123 C12 H121 109.470 3.000
3BC H122 C12 H121 109.470 3.000
3BC C10 C11 H113 109.470 3.000
3BC C10 C11 H112 109.470 3.000
3BC C10 C11 H111 109.470 3.000
3BC H113 C11 H112 109.470 3.000
3BC H113 C11 H111 109.470 3.000
3BC H112 C11 H111 109.470 3.000
3BC C9 N8 HN8 118.500 3.000
3BC C9 N8 C1 121.500 3.000
3BC HN8 N8 C1 120.000 3.000
3BC N8 C1 O2 123.000 3.000
3BC N8 C1 O3 118.000 3.000
3BC O2 C1 O3 119.000 3.000
3BC C1 O3 C4 120.000 3.000
3BC O3 C4 C7 109.470 3.000
3BC O3 C4 C6 109.470 3.000
3BC O3 C4 C5 109.470 3.000
3BC C7 C4 C6 111.000 3.000
3BC C7 C4 C5 111.000 3.000
3BC C6 C4 C5 111.000 3.000
3BC C4 C7 H73 109.470 3.000
3BC C4 C7 H72 109.470 3.000
3BC C4 C7 H71 109.470 3.000
3BC H73 C7 H72 109.470 3.000
3BC H73 C7 H71 109.470 3.000
3BC H72 C7 H71 109.470 3.000
3BC C4 C6 H63 109.470 3.000
3BC C4 C6 H62 109.470 3.000
3BC C4 C6 H61 109.470 3.000
3BC H63 C6 H62 109.470 3.000
3BC H63 C6 H61 109.470 3.000
3BC H62 C6 H61 109.470 3.000
3BC C4 C5 H53 109.470 3.000
3BC C4 C5 H52 109.470 3.000
3BC C4 C5 H51 109.470 3.000
3BC H53 C5 H52 109.470 3.000
3BC H53 C5 H51 109.470 3.000
3BC H52 C5 H51 109.470 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
3BC CONST_1 O49 C48 N50 C51 0.000 0.000 0
3BC var_1 C48 N50 C52 H521 5.256 20.000 1
3BC var_2 C48 N50 C51 H511 -179.959 20.000 1
3BC var_3 O49 C48 C41 N40 -24.821 20.000 3
3BC var_4 C48 C41 C42 C44 107.005 20.000 1
3BC CONST_2 C41 C42 C43 C45 180.000 0.000 0
3BC CONST_3 C41 C42 C44 C46 180.000 0.000 0
3BC CONST_4 C42 C44 C46 C47 0.000 0.000 0
3BC CONST_5 C44 C46 C47 C45 0.000 0.000 0
3BC CONST_6 C46 C47 C45 C43 0.000 0.000 0
3BC CONST_7 C47 C45 C43 C42 0.000 0.000 0
3BC var_5 C48 C41 N40 C37 -84.989 20.000 3
3BC CONST_8 C41 N40 C37 C36 180.000 0.000 0
3BC var_6 N40 C37 C36 N35 -179.992 20.000 3
3BC var_7 C37 C36 N35 C39 -179.981 20.000 3
3BC CONST_9 C36 N35 C39 C33 180.000 0.000 0
3BC var_8 N35 C39 C33 C27 -179.985 20.000 1
3BC var_9 C39 C33 C27 N26 164.975 20.000 3
3BC var_10 C33 C27 C28 C29 174.526 20.000 3
3BC var_11 C27 C28 C29 C31 -116.223 20.000 3
3BC var_12 C28 C29 C30 C31 107.516 20.000 3
3BC var_13 C28 C29 C31 C30 -107.469 20.000 3
3BC var_14 C33 C27 N26 C24 -83.586 20.000 3
3BC CONST_10 C27 N26 C24 C18 180.000 0.000 0
3BC var_15 N26 C24 C18 N16 163.045 20.000 3
3BC var_16 C24 C18 C19 C21 -150.000 20.000 3
3BC var_17 C18 C19 C20 C21 -120.000 20.000 3
3BC var_18 C18 C19 C21 C20 92.460 20.000 1
3BC var_19 C19 C21 C23 H231 179.652 20.000 1
3BC var_20 C19 C21 C22 H221 -59.611 20.000 1
3BC var_21 C19 C21 C20 C17 -90.588 20.000 1
3BC var_22 C21 C20 C17 N16 30.000 20.000 3
3BC var_23 C24 C18 N16 C14 -90.000 20.000 3
3BC var_24 C18 N16 C17 C20 30.000 20.000 1
3BC CONST_11 C18 N16 C14 C9 180.000 0.000 0
3BC var_25 N16 C14 C9 N8 150.656 20.000 3
3BC var_26 C14 C9 C10 C11 61.312 20.000 1
3BC var_27 C9 C10 C13 H131 59.972 20.000 1
3BC var_28 C9 C10 C12 H121 59.982 20.000 1
3BC var_29 C9 C10 C11 H111 55.002 20.000 1
3BC var_30 C14 C9 N8 C1 -155.012 20.000 3
3BC CONST_12 C9 N8 C1 O3 180.000 0.000 0
3BC var_31 N8 C1 O3 C4 -179.977 20.000 1
3BC var_32 C1 O3 C4 C5 59.959 20.000 1
3BC var_33 O3 C4 C7 H71 60.014 20.000 1
3BC var_34 O3 C4 C6 H61 59.994 20.000 1
3BC var_35 O3 C4 C5 H51 59.984 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
3BC chir_01 C4 O3 C5 C6 negativ
3BC chir_02 C9 N8 C10 C14 negativ
3BC chir_03 C10 C9 C11 C12 negativ
3BC chir_04 C18 N16 C19 C24 negativ
3BC chir_05 C19 C18 C20 C21 positiv
3BC chir_06 C20 C17 C19 C21 negativ
3BC chir_07 C21 C19 C20 C22 negativ
3BC chir_08 C27 N26 C28 C33 negativ
3BC chir_09 C29 C28 C30 C31 negativ
3BC chir_10 C41 N40 C42 C48 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
3BC plan-1 C1 0.020
3BC plan-1 O2 0.020
3BC plan-1 O3 0.020
3BC plan-1 N8 0.020
3BC plan-1 HN8 0.020
3BC plan-2 N8 0.020
3BC plan-2 C1 0.020
3BC plan-2 C9 0.020
3BC plan-2 HN8 0.020
3BC plan-3 C14 0.020
3BC plan-3 C9 0.020
3BC plan-3 O15 0.020
3BC plan-3 N16 0.020
3BC plan-4 N16 0.020
3BC plan-4 C14 0.020
3BC plan-4 C17 0.020
3BC plan-4 C18 0.020
3BC plan-5 C24 0.020
3BC plan-5 C18 0.020
3BC plan-5 O25 0.020
3BC plan-5 N26 0.020
3BC plan-5 HN26 0.020
3BC plan-6 N26 0.020
3BC plan-6 C24 0.020
3BC plan-6 C27 0.020
3BC plan-6 HN26 0.020
3BC plan-7 C33 0.020
3BC plan-7 C27 0.020
3BC plan-7 O32 0.020
3BC plan-7 C39 0.020
3BC plan-8 N35 0.020
3BC plan-8 C36 0.020
3BC plan-8 C39 0.020
3BC plan-8 HN35 0.020
3BC plan-9 C37 0.020
3BC plan-9 C36 0.020
3BC plan-9 O38 0.020
3BC plan-9 N40 0.020
3BC plan-9 HN40 0.020
3BC plan-10 C39 0.020
3BC plan-10 C33 0.020
3BC plan-10 O34 0.020
3BC plan-10 N35 0.020
3BC plan-10 HN35 0.020
3BC plan-11 N40 0.020
3BC plan-11 C37 0.020
3BC plan-11 C41 0.020
3BC plan-11 HN40 0.020
3BC plan-12 C42 0.020
3BC plan-12 C41 0.020
3BC plan-12 C43 0.020
3BC plan-12 C44 0.020
3BC plan-12 C45 0.020
3BC plan-12 C46 0.020
3BC plan-12 C47 0.020
3BC plan-12 H43 0.020
3BC plan-12 H44 0.020
3BC plan-12 H45 0.020
3BC plan-12 H46 0.020
3BC plan-12 H47 0.020
3BC plan-13 C48 0.020
3BC plan-13 C41 0.020
3BC plan-13 O49 0.020
3BC plan-13 N50 0.020
3BC plan-14 N50 0.020
3BC plan-14 C48 0.020
3BC plan-14 C51 0.020
3BC plan-14 C52 0.020
# ------------------------------------------------------
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