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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
745 745 'TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTH' non-polymer 40 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_745
#
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
745 N18 N N 0.000 0.000 0.000 0.000
745 H18 H H 0.000 -0.423 -0.809 -0.303
745 C17 C C 0.000 -0.703 0.974 0.504
745 N19 N NH2 0.000 -0.080 2.126 0.931
745 H192 H H 0.000 -0.618 2.894 1.327
745 H191 H H 0.000 0.930 2.230 0.858
745 C12 C CR6 0.000 -2.174 0.842 0.617
745 C11 C CR16 0.000 -2.928 1.896 1.162
745 H11 H H 0.000 -2.427 2.796 1.494
745 C10 C CR16 0.000 -4.277 1.799 1.276
745 H10 H H 0.000 -4.845 2.620 1.698
745 C3 C CR66 0.000 -4.938 0.634 0.847
745 C2 C CR16 0.000 -6.334 0.512 0.954
745 H2 H H 0.000 -6.921 1.320 1.371
745 C13 C CR16 0.000 -2.795 -0.315 0.182
745 H13 H H 0.000 -2.210 -1.121 -0.243
745 C4 C CR66 0.000 -4.188 -0.436 0.296
745 C5 C CR16 0.000 -4.855 -1.597 -0.130
745 H5 H H 0.000 -4.294 -2.422 -0.553
745 C6 C CR16 0.000 -6.208 -1.680 -0.010
745 H6 H H 0.000 -6.719 -2.576 -0.339
745 C1 C CR6 0.000 -6.946 -0.629 0.530
745 C23 C CH1 0.000 -8.443 -0.756 0.648
745 H23 H H 0.000 -8.928 -0.155 1.430
745 C7 C CH2 0.000 -9.061 -2.123 0.352
745 H71 H H 0.000 -10.040 -2.458 0.700
745 H72 H H 0.000 -8.546 -2.953 -0.137
745 C24 C CH1 0.000 -9.237 -0.972 -0.642
745 H24 H H 0.000 -8.656 -1.033 -1.573
745 C25 C CR6 0.000 -10.599 -0.336 -0.736
745 C30 C CR16 0.000 -10.866 0.582 -1.735
745 H30 H H 0.000 -10.096 0.843 -2.450
745 C29 C CR16 0.000 -12.116 1.166 -1.821
745 H29 H H 0.000 -12.325 1.886 -2.603
745 C28 C CR16 0.000 -13.099 0.831 -0.909
745 H28 H H 0.000 -14.078 1.288 -0.976
745 C27 C CR16 0.000 -12.833 -0.088 0.090
745 H27 H H 0.000 -13.602 -0.347 0.806
745 C26 C CR16 0.000 -11.584 -0.674 0.173
745 H26 H H 0.000 -11.378 -1.399 0.950
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
745 N18 n/a C17 START
745 H18 N18 . .
745 C17 N18 C12 .
745 N19 C17 H191 .
745 H192 N19 . .
745 H191 N19 . .
745 C12 C17 C13 .
745 C11 C12 C10 .
745 H11 C11 . .
745 C10 C11 C3 .
745 H10 C10 . .
745 C3 C10 C2 .
745 C2 C3 H2 .
745 H2 C2 . .
745 C13 C12 C4 .
745 H13 C13 . .
745 C4 C13 C5 .
745 C5 C4 C6 .
745 H5 C5 . .
745 C6 C5 C1 .
745 H6 C6 . .
745 C1 C6 C23 .
745 C23 C1 C7 .
745 H23 C23 . .
745 C7 C23 C24 .
745 H71 C7 . .
745 H72 C7 . .
745 C24 C7 C25 .
745 H24 C24 . .
745 C25 C24 C30 .
745 C30 C25 C29 .
745 H30 C30 . .
745 C29 C30 C28 .
745 H29 C29 . .
745 C28 C29 C27 .
745 H28 C28 . .
745 C27 C28 C26 .
745 H27 C27 . .
745 C26 C27 H26 .
745 H26 C26 . END
745 C1 C2 . ADD
745 C3 C4 . ADD
745 C23 C24 . ADD
745 C25 C26 . 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
745 C1 C2 double 1.390 0.020
745 C1 C6 single 1.390 0.020
745 C23 C1 single 1.480 0.020
745 C2 C3 single 1.390 0.020
745 H2 C2 single 1.083 0.020
745 C3 C4 single 1.490 0.020
745 C3 C10 double 1.390 0.020
745 C5 C4 single 1.390 0.020
745 C4 C13 double 1.390 0.020
745 C6 C5 double 1.390 0.020
745 H5 C5 single 1.083 0.020
745 H6 C6 single 1.083 0.020
745 C10 C11 single 1.390 0.020
745 H10 C10 single 1.083 0.020
745 C11 C12 double 1.390 0.020
745 H11 C11 single 1.083 0.020
745 C13 C12 single 1.390 0.020
745 C12 C17 single 1.500 0.020
745 H13 C13 single 1.083 0.020
745 C17 N18 double 1.260 0.020
745 N19 C17 single 1.332 0.020
745 H18 N18 single 0.954 0.020
745 H191 N19 single 1.010 0.020
745 H192 N19 single 1.010 0.020
745 C23 C24 single 1.524 0.020
745 C7 C23 single 1.524 0.020
745 H23 C23 single 1.099 0.020
745 C25 C24 single 1.480 0.020
745 C24 C7 single 1.524 0.020
745 H24 C24 single 1.099 0.020
745 C25 C26 single 1.390 0.020
745 C30 C25 double 1.390 0.020
745 C26 C27 double 1.390 0.020
745 H26 C26 single 1.083 0.020
745 C27 C28 single 1.390 0.020
745 H27 C27 single 1.083 0.020
745 C28 C29 double 1.390 0.020
745 H28 C28 single 1.083 0.020
745 C29 C30 single 1.390 0.020
745 H29 C29 single 1.083 0.020
745 H30 C30 single 1.083 0.020
745 H71 C7 single 1.092 0.020
745 H72 C7 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
745 H18 N18 C17 120.000 3.000
745 N18 C17 N19 120.000 3.000
745 N18 C17 C12 120.000 3.000
745 N19 C17 C12 120.000 3.000
745 C17 N19 H192 120.000 3.000
745 C17 N19 H191 120.000 3.000
745 H192 N19 H191 120.000 3.000
745 C17 C12 C11 120.000 3.000
745 C17 C12 C13 120.000 3.000
745 C11 C12 C13 120.000 3.000
745 C12 C11 H11 120.000 3.000
745 C12 C11 C10 120.000 3.000
745 H11 C11 C10 120.000 3.000
745 C11 C10 H10 120.000 3.000
745 C11 C10 C3 120.000 3.000
745 H10 C10 C3 120.000 3.000
745 C10 C3 C2 120.000 3.000
745 C10 C3 C4 120.000 3.000
745 C2 C3 C4 120.000 3.000
745 C3 C2 H2 120.000 3.000
745 C3 C2 C1 120.000 3.000
745 H2 C2 C1 120.000 3.000
745 C12 C13 H13 120.000 3.000
745 C12 C13 C4 120.000 3.000
745 H13 C13 C4 120.000 3.000
745 C13 C4 C5 120.000 3.000
745 C13 C4 C3 120.000 3.000
745 C5 C4 C3 120.000 3.000
745 C4 C5 H5 120.000 3.000
745 C4 C5 C6 120.000 3.000
745 H5 C5 C6 120.000 3.000
745 C5 C6 H6 120.000 3.000
745 C5 C6 C1 120.000 3.000
745 H6 C6 C1 120.000 3.000
745 C6 C1 C23 120.000 3.000
745 C6 C1 C2 120.000 3.000
745 C23 C1 C2 120.000 3.000
745 C1 C23 H23 109.470 3.000
745 C1 C23 C7 109.470 3.000
745 C1 C23 C24 109.470 3.000
745 H23 C23 C7 108.340 3.000
745 H23 C23 C24 108.340 3.000
745 C7 C23 C24 60.000 3.000
745 C23 C7 H71 109.470 3.000
745 C23 C7 H72 109.470 3.000
745 C23 C7 C24 60.000 3.000
745 H71 C7 H72 107.900 3.000
745 H71 C7 C24 109.470 3.000
745 H72 C7 C24 109.470 3.000
745 C7 C24 H24 108.340 3.000
745 C7 C24 C25 109.470 3.000
745 C7 C24 C23 60.000 3.000
745 H24 C24 C25 109.470 3.000
745 H24 C24 C23 108.340 3.000
745 C25 C24 C23 109.470 3.000
745 C24 C25 C30 120.000 3.000
745 C24 C25 C26 120.000 3.000
745 C30 C25 C26 120.000 3.000
745 C25 C30 H30 120.000 3.000
745 C25 C30 C29 120.000 3.000
745 H30 C30 C29 120.000 3.000
745 C30 C29 H29 120.000 3.000
745 C30 C29 C28 120.000 3.000
745 H29 C29 C28 120.000 3.000
745 C29 C28 H28 120.000 3.000
745 C29 C28 C27 120.000 3.000
745 H28 C28 C27 120.000 3.000
745 C28 C27 H27 120.000 3.000
745 C28 C27 C26 120.000 3.000
745 H27 C27 C26 120.000 3.000
745 C27 C26 H26 120.000 3.000
745 C27 C26 C25 120.000 3.000
745 H26 C26 C25 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
745 CONST_1 H18 N18 C17 C12 0.000 0.000 0
745 CONST_2 N18 C17 N19 H191 0.000 0.000 0
745 var_1 N18 C17 C12 C13 -0.161 20.000 1
745 CONST_3 C17 C12 C11 C10 180.000 0.000 0
745 CONST_4 C12 C11 C10 C3 0.000 0.000 0
745 CONST_5 C11 C10 C3 C2 180.000 0.000 0
745 CONST_6 C10 C3 C4 C13 0.000 0.000 0
745 CONST_7 C10 C3 C2 C1 180.000 0.000 0
745 CONST_8 C17 C12 C13 C4 180.000 0.000 0
745 CONST_9 C12 C13 C4 C5 180.000 0.000 0
745 CONST_10 C13 C4 C5 C6 180.000 0.000 0
745 CONST_11 C4 C5 C6 C1 0.000 0.000 0
745 CONST_12 C5 C6 C1 C23 180.000 0.000 0
745 CONST_13 C6 C1 C2 C3 0.000 0.000 0
745 var_2 C6 C1 C23 C7 8.709 20.000 1
745 var_3 C1 C23 C24 C7 107.523 20.000 3
745 var_4 C1 C23 C7 C24 -107.494 20.000 3
745 var_5 C23 C7 C24 C25 -107.523 20.000 3
745 var_6 C7 C24 C25 C30 -171.384 20.000 1
745 CONST_14 C24 C25 C26 C27 180.000 0.000 0
745 CONST_15 C24 C25 C30 C29 180.000 0.000 0
745 CONST_16 C25 C30 C29 C28 0.000 0.000 0
745 CONST_17 C30 C29 C28 C27 0.000 0.000 0
745 CONST_18 C29 C28 C27 C26 0.000 0.000 0
745 CONST_19 C28 C27 C26 C25 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
745 chir_01 C23 C1 C24 C7 negativ
745 chir_02 C24 C23 C25 C7 positiv
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
745 plan-1 C1 0.020
745 plan-1 C2 0.020
745 plan-1 C6 0.020
745 plan-1 C23 0.020
745 plan-1 C5 0.020
745 plan-1 C3 0.020
745 plan-1 H2 0.020
745 plan-1 C4 0.020
745 plan-1 C10 0.020
745 plan-1 C11 0.020
745 plan-1 C12 0.020
745 plan-1 C13 0.020
745 plan-1 H5 0.020
745 plan-1 H6 0.020
745 plan-1 H10 0.020
745 plan-1 H11 0.020
745 plan-1 C17 0.020
745 plan-1 H13 0.020
745 plan-2 C17 0.020
745 plan-2 C12 0.020
745 plan-2 N18 0.020
745 plan-2 N19 0.020
745 plan-2 H18 0.020
745 plan-2 H192 0.020
745 plan-2 H191 0.020
745 plan-3 N19 0.020
745 plan-3 C17 0.020
745 plan-3 H191 0.020
745 plan-3 H192 0.020
745 plan-4 C25 0.020
745 plan-4 C24 0.020
745 plan-4 C26 0.020
745 plan-4 C30 0.020
745 plan-4 C27 0.020
745 plan-4 C28 0.020
745 plan-4 C29 0.020
745 plan-4 H26 0.020
745 plan-4 H27 0.020
745 plan-4 H28 0.020
745 plan-4 H29 0.020
745 plan-4 H30 0.020
# ------------------------------------------------------
|
