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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
214 214 '"6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL' non-polymer 84 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_214
#
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
214 O82 O O 0.000 0.000 0.000 0.000
214 P79 P P 0.000 0.267 0.843 -1.187
214 O80 O OH1 0.000 0.039 -0.024 -2.524
214 H80 H H 0.000 0.173 0.381 -3.391
214 O81 O OH1 0.000 1.788 1.369 -1.141
214 H81 H H 0.000 2.519 0.736 -1.135
214 C70 C CR6 0.000 -0.864 2.262 -1.188
214 C65 C CR66 0.000 -0.461 3.480 -1.764
214 C64 C CR66 0.000 -1.355 4.581 -1.757
214 C63 C CR16 0.000 -0.945 5.798 -2.336
214 H63 H H 0.000 -1.602 6.658 -2.346
214 N66 N NRD6 0.000 0.747 3.610 -2.322
214 C67 C CR6 0.000 1.134 4.742 -2.858
214 C71 C CH3 0.000 2.509 4.832 -3.467
214 H713 H H 0.000 2.795 3.882 -3.836
214 H712 H H 0.000 2.497 5.531 -4.263
214 H711 H H 0.000 3.201 5.148 -2.731
214 C62 C CR16 0.000 0.305 5.862 -2.883
214 H62 H H 0.000 0.651 6.782 -3.337
214 C69 C CR16 0.000 -2.097 2.147 -0.630
214 H69 H H 0.000 -2.398 1.205 -0.189
214 C68 C CR6 0.000 -2.988 3.232 -0.619
214 C61 C CR16 0.000 -2.624 4.443 -1.177
214 H61 H H 0.000 -3.313 5.278 -1.166
214 C24 C CR6 0.000 -4.329 3.077 -0.004
214 C25 C CR16 0.000 -4.492 2.275 1.124
214 H25 H H 0.000 -3.641 1.761 1.552
214 C20 C CR16 0.000 -5.742 2.139 1.696
214 H20 H H 0.000 -5.869 1.523 2.577
214 C23 C CR16 0.000 -5.430 3.730 -0.554
214 H23 H H 0.000 -5.309 4.352 -1.432
214 C22 C CR16 0.000 -6.676 3.581 0.022
214 H22 H H 0.000 -7.533 4.087 -0.406
214 C21 C CR6 0.000 -6.832 2.788 1.144
214 C32 C CH2 0.000 -8.193 2.631 1.769
214 H321 H H 0.000 -8.808 3.501 1.526
214 H322 H H 0.000 -8.089 2.553 2.854
214 C30 C CT 0.000 -8.861 1.365 1.227
214 C4 C CR6 0.000 -10.265 1.268 1.764
214 C3 C CR16 0.000 -10.490 1.340 3.126
214 H3 H H 0.000 -9.657 1.466 3.807
214 C2 C CR16 0.000 -11.779 1.250 3.620
214 H2 H H 0.000 -11.956 1.306 4.687
214 C5 C CR16 0.000 -11.328 1.112 0.895
214 H5 H H 0.000 -11.152 1.063 -0.172
214 C6 C CR16 0.000 -12.617 1.017 1.388
214 H6 H H 0.000 -13.449 0.888 0.708
214 C1 C CR16 0.000 -12.842 1.089 2.750
214 H1 H H 0.000 -13.851 1.018 3.136
214 N31 N NR5 0.000 -8.901 1.423 -0.236
214 N47 N NRD5 0.000 -8.370 0.478 -1.128
214 N46 N NRD5 0.000 -8.593 0.859 -2.336
214 C42 C CR56 0.000 -9.257 2.032 -2.343
214 C41 C CR16 0.000 -9.732 2.857 -3.371
214 H41 H H 0.000 -9.580 2.576 -4.406
214 C43 C CR56 0.000 -9.470 2.409 -1.005
214 C44 C CR16 0.000 -10.136 3.596 -0.717
214 H44 H H 0.000 -10.295 3.894 0.311
214 C45 C CR16 0.000 -10.592 4.389 -1.746
214 H45 H H 0.000 -11.114 5.311 -1.523
214 C40 C CR16 0.000 -10.387 4.014 -3.067
214 H40 H H 0.000 -10.752 4.648 -3.865
214 C35 C CH2 0.000 -8.059 0.138 1.667
214 H351 H H 0.000 -7.939 0.153 2.753
214 H352 H H 0.000 -7.075 0.158 1.194
214 C11 C CR6 0.000 -8.791 -1.114 1.257
214 C12 C CR16 0.000 -9.816 -1.604 2.045
214 H12 H H 0.000 -10.091 -1.090 2.958
214 C13 C CR16 0.000 -10.490 -2.750 1.666
214 H13 H H 0.000 -11.298 -3.130 2.279
214 C14 C CR6 0.000 -10.134 -3.411 0.505
214 C15 C CR16 0.000 -9.105 -2.923 -0.279
214 H15 H H 0.000 -8.825 -3.440 -1.188
214 C10 C CR16 0.000 -8.433 -1.775 0.098
214 H10 H H 0.000 -7.627 -1.393 -0.516
214 C52 C CT 0.000 -10.866 -4.662 0.095
214 F53 F F 0.000 -12.214 -4.552 0.455
214 F54 F F 0.000 -10.766 -4.827 -1.291
214 P55 P P 0.000 -10.127 -6.102 0.933
214 O58 O O 0.000 -10.767 -7.341 0.440
214 O57 O OH1 0.000 -10.356 -5.974 2.522
214 H57 H H 0.000 -10.023 -6.661 3.115
214 O56 O OH1 0.000 -8.548 -6.152 0.622
214 H56 H H 0.000 -7.981 -5.413 0.881
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
214 O82 n/a P79 START
214 P79 O82 C70 .
214 O80 P79 H80 .
214 H80 O80 . .
214 O81 P79 H81 .
214 H81 O81 . .
214 C70 P79 C69 .
214 C65 C70 N66 .
214 C64 C65 C63 .
214 C63 C64 H63 .
214 H63 C63 . .
214 N66 C65 C67 .
214 C67 N66 C62 .
214 C71 C67 H711 .
214 H713 C71 . .
214 H712 C71 . .
214 H711 C71 . .
214 C62 C67 H62 .
214 H62 C62 . .
214 C69 C70 C68 .
214 H69 C69 . .
214 C68 C69 C24 .
214 C61 C68 H61 .
214 H61 C61 . .
214 C24 C68 C23 .
214 C25 C24 C20 .
214 H25 C25 . .
214 C20 C25 H20 .
214 H20 C20 . .
214 C23 C24 C22 .
214 H23 C23 . .
214 C22 C23 C21 .
214 H22 C22 . .
214 C21 C22 C32 .
214 C32 C21 C30 .
214 H321 C32 . .
214 H322 C32 . .
214 C30 C32 C35 .
214 C4 C30 C5 .
214 C3 C4 C2 .
214 H3 C3 . .
214 C2 C3 H2 .
214 H2 C2 . .
214 C5 C4 C6 .
214 H5 C5 . .
214 C6 C5 C1 .
214 H6 C6 . .
214 C1 C6 H1 .
214 H1 C1 . .
214 N31 C30 C43 .
214 N47 N31 N46 .
214 N46 N47 C42 .
214 C42 N46 C41 .
214 C41 C42 H41 .
214 H41 C41 . .
214 C43 N31 C44 .
214 C44 C43 C45 .
214 H44 C44 . .
214 C45 C44 C40 .
214 H45 C45 . .
214 C40 C45 H40 .
214 H40 C40 . .
214 C35 C30 C11 .
214 H351 C35 . .
214 H352 C35 . .
214 C11 C35 C12 .
214 C12 C11 C13 .
214 H12 C12 . .
214 C13 C12 C14 .
214 H13 C13 . .
214 C14 C13 C52 .
214 C15 C14 C10 .
214 H15 C15 . .
214 C10 C15 H10 .
214 H10 C10 . .
214 C52 C14 P55 .
214 F53 C52 . .
214 F54 C52 . .
214 P55 C52 O56 .
214 O58 P55 . .
214 O57 P55 H57 .
214 H57 O57 . .
214 O56 P55 H56 .
214 H56 O56 . END
214 C1 C2 . ADD
214 C10 C11 . ADD
214 C20 C21 . ADD
214 C40 C41 . ADD
214 C42 C43 . ADD
214 C61 C64 . ADD
214 C62 C63 . 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
214 C1 C2 double 1.390 0.020
214 C1 C6 single 1.390 0.020
214 H1 C1 single 1.083 0.020
214 C2 C3 single 1.390 0.020
214 H2 C2 single 1.083 0.020
214 C3 C4 double 1.390 0.020
214 H3 C3 single 1.083 0.020
214 C5 C4 single 1.390 0.020
214 C4 C30 single 1.500 0.020
214 C6 C5 double 1.390 0.020
214 H5 C5 single 1.083 0.020
214 H6 C6 single 1.083 0.020
214 C10 C11 double 1.390 0.020
214 C10 C15 single 1.390 0.020
214 H10 C10 single 1.083 0.020
214 C12 C11 single 1.390 0.020
214 C11 C35 single 1.511 0.020
214 C13 C12 double 1.390 0.020
214 H12 C12 single 1.083 0.020
214 C14 C13 single 1.390 0.020
214 H13 C13 single 1.083 0.020
214 C15 C14 double 1.390 0.020
214 C52 C14 single 1.500 0.020
214 H15 C15 single 1.083 0.020
214 C20 C21 double 1.390 0.020
214 C20 C25 single 1.390 0.020
214 H20 C20 single 1.083 0.020
214 C21 C22 single 1.390 0.020
214 C32 C21 single 1.511 0.020
214 C22 C23 double 1.390 0.020
214 H22 C22 single 1.083 0.020
214 C23 C24 single 1.390 0.020
214 H23 C23 single 1.083 0.020
214 C25 C24 double 1.390 0.020
214 C24 C68 single 1.487 0.020
214 H25 C25 single 1.083 0.020
214 N31 C30 single 1.485 0.020
214 C30 C32 single 1.524 0.020
214 C35 C30 single 1.524 0.020
214 C43 N31 single 1.337 0.020
214 N47 N31 single 1.402 0.020
214 H321 C32 single 1.092 0.020
214 H322 C32 single 1.092 0.020
214 H351 C35 single 1.092 0.020
214 H352 C35 single 1.092 0.020
214 C40 C41 double 1.390 0.020
214 C40 C45 single 1.390 0.020
214 H40 C40 single 1.083 0.020
214 C41 C42 single 1.390 0.020
214 H41 C41 single 1.083 0.020
214 C42 C43 double 1.490 0.020
214 C42 N46 single 1.350 0.020
214 C44 C43 single 1.390 0.020
214 C45 C44 double 1.390 0.020
214 H44 C44 single 1.083 0.020
214 H45 C45 single 1.083 0.020
214 N46 N47 double 1.404 0.020
214 F53 C52 single 1.320 0.020
214 F54 C52 single 1.320 0.020
214 P55 C52 single 1.812 0.020
214 O56 P55 single 1.610 0.020
214 O57 P55 single 1.610 0.020
214 O58 P55 double 1.480 0.020
214 H56 O56 single 0.967 0.020
214 H57 O57 single 0.967 0.020
214 C61 C64 double 1.390 0.020
214 C61 C68 single 1.390 0.020
214 H61 C61 single 1.083 0.020
214 C62 C63 double 1.390 0.020
214 C62 C67 single 1.390 0.020
214 H62 C62 single 1.083 0.020
214 C71 C67 single 1.506 0.020
214 H711 C71 single 1.059 0.020
214 H712 C71 single 1.059 0.020
214 H713 C71 single 1.059 0.020
214 C63 C64 single 1.390 0.020
214 H63 C63 single 1.083 0.020
214 C64 C65 single 1.490 0.020
214 N66 C65 single 1.350 0.020
214 C65 C70 double 1.490 0.020
214 C67 N66 double 1.350 0.020
214 C68 C69 double 1.390 0.020
214 C69 C70 single 1.390 0.020
214 H69 C69 single 1.083 0.020
214 C70 P79 single 1.745 0.020
214 O80 P79 single 1.610 0.020
214 O81 P79 single 1.610 0.020
214 P79 O82 double 1.480 0.020
214 H80 O80 single 0.967 0.020
214 H81 O81 single 0.967 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
214 O82 P79 O80 109.500 3.000
214 O82 P79 O81 109.500 3.000
214 O82 P79 C70 109.500 3.000
214 O80 P79 O81 109.500 3.000
214 O80 P79 C70 109.500 3.000
214 O81 P79 C70 109.500 3.000
214 P79 O80 H80 120.000 3.000
214 P79 O81 H81 120.000 3.000
214 P79 C70 C65 120.000 3.000
214 P79 C70 C69 120.000 3.000
214 C65 C70 C69 120.000 3.000
214 C70 C65 C64 120.000 3.000
214 C70 C65 N66 120.000 3.000
214 C64 C65 N66 120.000 3.000
214 C65 C64 C63 120.000 3.000
214 C65 C64 C61 120.000 3.000
214 C63 C64 C61 120.000 3.000
214 C64 C63 H63 120.000 3.000
214 C64 C63 C62 120.000 3.000
214 H63 C63 C62 120.000 3.000
214 C65 N66 C67 120.000 3.000
214 N66 C67 C71 120.000 3.000
214 N66 C67 C62 120.000 3.000
214 C71 C67 C62 120.000 3.000
214 C67 C71 H713 109.470 3.000
214 C67 C71 H712 109.470 3.000
214 C67 C71 H711 109.470 3.000
214 H713 C71 H712 109.470 3.000
214 H713 C71 H711 109.470 3.000
214 H712 C71 H711 109.470 3.000
214 C67 C62 H62 120.000 3.000
214 C67 C62 C63 120.000 3.000
214 H62 C62 C63 120.000 3.000
214 C70 C69 H69 120.000 3.000
214 C70 C69 C68 120.000 3.000
214 H69 C69 C68 120.000 3.000
214 C69 C68 C61 120.000 3.000
214 C69 C68 C24 120.000 3.000
214 C61 C68 C24 120.000 3.000
214 C68 C61 H61 120.000 3.000
214 C68 C61 C64 120.000 3.000
214 H61 C61 C64 120.000 3.000
214 C68 C24 C25 120.000 3.000
214 C68 C24 C23 120.000 3.000
214 C25 C24 C23 120.000 3.000
214 C24 C25 H25 120.000 3.000
214 C24 C25 C20 120.000 3.000
214 H25 C25 C20 120.000 3.000
214 C25 C20 H20 120.000 3.000
214 C25 C20 C21 120.000 3.000
214 H20 C20 C21 120.000 3.000
214 C24 C23 H23 120.000 3.000
214 C24 C23 C22 120.000 3.000
214 H23 C23 C22 120.000 3.000
214 C23 C22 H22 120.000 3.000
214 C23 C22 C21 120.000 3.000
214 H22 C22 C21 120.000 3.000
214 C22 C21 C32 120.000 3.000
214 C22 C21 C20 120.000 3.000
214 C32 C21 C20 120.000 3.000
214 C21 C32 H321 109.470 3.000
214 C21 C32 H322 109.470 3.000
214 C21 C32 C30 109.470 3.000
214 H321 C32 H322 107.900 3.000
214 H321 C32 C30 109.470 3.000
214 H322 C32 C30 109.470 3.000
214 C32 C30 C4 109.500 3.000
214 C32 C30 N31 109.500 3.000
214 C32 C30 C35 111.000 3.000
214 C4 C30 N31 109.500 3.000
214 C4 C30 C35 109.500 3.000
214 N31 C30 C35 109.500 3.000
214 C30 C4 C3 120.000 3.000
214 C30 C4 C5 120.000 3.000
214 C3 C4 C5 120.000 3.000
214 C4 C3 H3 120.000 3.000
214 C4 C3 C2 120.000 3.000
214 H3 C3 C2 120.000 3.000
214 C3 C2 H2 120.000 3.000
214 C3 C2 C1 120.000 3.000
214 H2 C2 C1 120.000 3.000
214 C4 C5 H5 120.000 3.000
214 C4 C5 C6 120.000 3.000
214 H5 C5 C6 120.000 3.000
214 C5 C6 H6 120.000 3.000
214 C5 C6 C1 120.000 3.000
214 H6 C6 C1 120.000 3.000
214 C6 C1 H1 120.000 3.000
214 C6 C1 C2 120.000 3.000
214 H1 C1 C2 120.000 3.000
214 C30 N31 N47 108.000 3.000
214 C30 N31 C43 108.000 3.000
214 N47 N31 C43 108.000 3.000
214 N31 N47 N46 108.000 3.000
214 N47 N46 C42 108.000 3.000
214 N46 C42 C41 132.000 3.000
214 N46 C42 C43 108.000 3.000
214 C41 C42 C43 120.000 3.000
214 C42 C41 H41 120.000 3.000
214 C42 C41 C40 120.000 3.000
214 H41 C41 C40 120.000 3.000
214 N31 C43 C44 132.000 3.000
214 N31 C43 C42 108.000 3.000
214 C44 C43 C42 120.000 3.000
214 C43 C44 H44 120.000 3.000
214 C43 C44 C45 120.000 3.000
214 H44 C44 C45 120.000 3.000
214 C44 C45 H45 120.000 3.000
214 C44 C45 C40 120.000 3.000
214 H45 C45 C40 120.000 3.000
214 C45 C40 H40 120.000 3.000
214 C45 C40 C41 120.000 3.000
214 H40 C40 C41 120.000 3.000
214 C30 C35 H351 109.470 3.000
214 C30 C35 H352 109.470 3.000
214 C30 C35 C11 109.470 3.000
214 H351 C35 H352 107.900 3.000
214 H351 C35 C11 109.470 3.000
214 H352 C35 C11 109.470 3.000
214 C35 C11 C12 120.000 3.000
214 C35 C11 C10 120.000 3.000
214 C12 C11 C10 120.000 3.000
214 C11 C12 H12 120.000 3.000
214 C11 C12 C13 120.000 3.000
214 H12 C12 C13 120.000 3.000
214 C12 C13 H13 120.000 3.000
214 C12 C13 C14 120.000 3.000
214 H13 C13 C14 120.000 3.000
214 C13 C14 C15 120.000 3.000
214 C13 C14 C52 120.000 3.000
214 C15 C14 C52 120.000 3.000
214 C14 C15 H15 120.000 3.000
214 C14 C15 C10 120.000 3.000
214 H15 C15 C10 120.000 3.000
214 C15 C10 H10 120.000 3.000
214 C15 C10 C11 120.000 3.000
214 H10 C10 C11 120.000 3.000
214 C14 C52 F53 109.470 3.000
214 C14 C52 F54 109.470 3.000
214 C14 C52 P55 109.500 3.000
214 F53 C52 F54 109.470 3.000
214 F53 C52 P55 109.500 3.000
214 F54 C52 P55 109.500 3.000
214 C52 P55 O58 109.500 3.000
214 C52 P55 O57 109.500 3.000
214 C52 P55 O56 109.500 3.000
214 O58 P55 O57 109.500 3.000
214 O58 P55 O56 109.500 3.000
214 O57 P55 O56 109.500 3.000
214 P55 O57 H57 120.000 3.000
214 P55 O56 H56 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
214 var_1 O82 P79 O80 H80 -179.992 20.000 1
214 var_2 O82 P79 O81 H81 59.981 20.000 1
214 var_3 O82 P79 C70 C69 -29.978 20.000 1
214 CONST_1 P79 C70 C65 N66 0.000 0.000 0
214 CONST_2 C70 C65 C64 C63 180.000 0.000 0
214 CONST_3 C65 C64 C63 C62 0.000 0.000 0
214 CONST_4 C70 C65 N66 C67 180.000 0.000 0
214 CONST_5 C65 N66 C67 C62 0.000 0.000 0
214 var_4 N66 C67 C71 H711 -90.226 20.000 1
214 CONST_6 N66 C67 C62 C63 0.000 0.000 0
214 CONST_7 C67 C62 C63 C64 0.000 0.000 0
214 CONST_8 P79 C70 C69 C68 180.000 0.000 0
214 CONST_9 C70 C69 C68 C24 180.000 0.000 0
214 CONST_10 C69 C68 C61 C64 0.000 0.000 0
214 CONST_11 C68 C61 C64 C65 0.000 0.000 0
214 CONST_12 C69 C68 C24 C23 180.000 0.000 0
214 CONST_13 C68 C24 C25 C20 180.000 0.000 0
214 CONST_14 C24 C25 C20 C21 0.000 0.000 0
214 CONST_15 C25 C20 C21 C22 0.000 0.000 0
214 CONST_16 C68 C24 C23 C22 180.000 0.000 0
214 CONST_17 C24 C23 C22 C21 0.000 0.000 0
214 CONST_18 C23 C22 C21 C32 180.000 0.000 0
214 var_5 C22 C21 C32 C30 94.887 20.000 2
214 var_6 C21 C32 C30 C35 64.598 20.000 1
214 var_7 C32 C30 C4 C5 126.432 20.000 1
214 CONST_19 C30 C4 C3 C2 180.000 0.000 0
214 CONST_20 C4 C3 C2 C1 0.000 0.000 0
214 CONST_21 C30 C4 C5 C6 180.000 0.000 0
214 CONST_22 C4 C5 C6 C1 0.000 0.000 0
214 CONST_23 C5 C6 C1 C2 0.000 0.000 0
214 CONST_24 C6 C1 C2 C3 0.000 0.000 0
214 var_8 C32 C30 N31 C43 -56.729 20.000 1
214 CONST_25 C30 N31 N47 N46 180.000 0.000 0
214 CONST_26 N31 N47 N46 C42 0.000 0.000 0
214 CONST_27 N47 N46 C42 C41 180.000 0.000 0
214 CONST_28 N46 C42 C43 N31 0.000 0.000 0
214 CONST_29 N46 C42 C41 C40 180.000 0.000 0
214 CONST_30 C30 N31 C43 C44 0.000 0.000 0
214 CONST_31 N31 C43 C44 C45 180.000 0.000 0
214 CONST_32 C43 C44 C45 C40 0.000 0.000 0
214 CONST_33 C44 C45 C40 C41 0.000 0.000 0
214 CONST_34 C45 C40 C41 C42 0.000 0.000 0
214 var_9 C32 C30 C35 C11 174.142 20.000 1
214 var_10 C30 C35 C11 C12 -82.482 20.000 2
214 CONST_35 C35 C11 C12 C13 180.000 0.000 0
214 CONST_36 C11 C12 C13 C14 0.000 0.000 0
214 CONST_37 C12 C13 C14 C52 180.000 0.000 0
214 CONST_38 C13 C14 C15 C10 0.000 0.000 0
214 CONST_39 C14 C15 C10 C11 0.000 0.000 0
214 CONST_40 C15 C10 C11 C35 180.000 0.000 0
214 var_11 C13 C14 C52 P55 -84.993 20.000 1
214 var_12 C14 C52 P55 O56 -55.035 20.000 1
214 var_13 C52 P55 O57 H57 -179.997 20.000 1
214 var_14 C52 P55 O56 H56 59.930 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
214 chir_01 C30 C4 N31 C32 negativ
214 chir_02 C52 C14 F53 F54 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
214 plan-1 C1 0.020
214 plan-1 C2 0.020
214 plan-1 C6 0.020
214 plan-1 H1 0.020
214 plan-1 C3 0.020
214 plan-1 C4 0.020
214 plan-1 C5 0.020
214 plan-1 H2 0.020
214 plan-1 H3 0.020
214 plan-1 C30 0.020
214 plan-1 H5 0.020
214 plan-1 H6 0.020
214 plan-2 C10 0.020
214 plan-2 C11 0.020
214 plan-2 C15 0.020
214 plan-2 H10 0.020
214 plan-2 C12 0.020
214 plan-2 C13 0.020
214 plan-2 C14 0.020
214 plan-2 C35 0.020
214 plan-2 H12 0.020
214 plan-2 H13 0.020
214 plan-2 C52 0.020
214 plan-2 H15 0.020
214 plan-3 C20 0.020
214 plan-3 C21 0.020
214 plan-3 C25 0.020
214 plan-3 H20 0.020
214 plan-3 C22 0.020
214 plan-3 C23 0.020
214 plan-3 C24 0.020
214 plan-3 C32 0.020
214 plan-3 H22 0.020
214 plan-3 H23 0.020
214 plan-3 C68 0.020
214 plan-3 H25 0.020
214 plan-4 N31 0.020
214 plan-4 C30 0.020
214 plan-4 C43 0.020
214 plan-4 N47 0.020
214 plan-4 N46 0.020
214 plan-4 C42 0.020
214 plan-4 C44 0.020
214 plan-4 C45 0.020
214 plan-4 H44 0.020
214 plan-4 C40 0.020
214 plan-4 H45 0.020
214 plan-4 C41 0.020
214 plan-4 H40 0.020
214 plan-4 H41 0.020
214 plan-5 C61 0.020
214 plan-5 C64 0.020
214 plan-5 C68 0.020
214 plan-5 H61 0.020
214 plan-5 C69 0.020
214 plan-5 C70 0.020
214 plan-5 C63 0.020
214 plan-5 C65 0.020
214 plan-5 N66 0.020
214 plan-5 C67 0.020
214 plan-5 C62 0.020
214 plan-5 C71 0.020
214 plan-5 C24 0.020
214 plan-5 H69 0.020
214 plan-5 P79 0.020
214 plan-5 H62 0.020
214 plan-5 H63 0.020
# ------------------------------------------------------
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