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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
23N 23N '(2R)-2-benzyl-3-nitropropanoic acid ' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23N
#
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
23N OAB O O 0.000 0.000 0.000 0.000
23N NAO N N 1.000 -0.959 -0.185 0.730
23N OAC O O -1.000 -1.190 0.592 1.639
23N CAK C CH2 0.000 -1.831 -1.341 0.514
23N HAK1 H H 0.000 -1.647 -2.086 1.292
23N HAK2 H H 0.000 -1.620 -1.778 -0.464
23N CAN C CH1 0.000 -3.293 -0.894 0.570
23N HAN H H 0.000 -3.479 -0.367 1.516
23N CAL C C 0.000 -4.192 -2.101 0.483
23N OAA O OC -0.500 -4.688 -2.588 1.523
23N OAD O OC -0.500 -4.440 -2.616 -0.630
23N CAJ C CH2 0.000 -3.584 0.045 -0.602
23N HAJ1 H H 0.000 -3.484 -0.504 -1.541
23N HAJ2 H H 0.000 -2.873 0.874 -0.589
23N CAM C CR6 0.000 -4.988 0.582 -0.479
23N CAH C CR16 0.000 -5.220 1.754 0.216
23N HAH H H 0.000 -4.395 2.284 0.676
23N CAI C CR16 0.000 -6.041 -0.094 -1.068
23N HAI H H 0.000 -5.858 -1.011 -1.614
23N CAG C CR16 0.000 -7.326 0.402 -0.959
23N HAG H H 0.000 -8.151 -0.127 -1.419
23N CAE C CR16 0.000 -7.559 1.574 -0.263
23N HAE H H 0.000 -8.567 1.962 -0.178
23N CAF C CR16 0.000 -6.506 2.250 0.325
23N HAF H H 0.000 -6.688 3.167 0.870
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
23N OAB n/a NAO START
23N NAO OAB CAK .
23N OAC NAO . .
23N CAK NAO CAN .
23N HAK1 CAK . .
23N HAK2 CAK . .
23N CAN CAK CAJ .
23N HAN CAN . .
23N CAL CAN OAD .
23N OAA CAL . .
23N OAD CAL . .
23N CAJ CAN CAM .
23N HAJ1 CAJ . .
23N HAJ2 CAJ . .
23N CAM CAJ CAI .
23N CAH CAM HAH .
23N HAH CAH . .
23N CAI CAM CAG .
23N HAI CAI . .
23N CAG CAI CAE .
23N HAG CAG . .
23N CAE CAG CAF .
23N HAE CAE . .
23N CAF CAE HAF .
23N HAF CAF . END
23N CAH CAF . 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
23N CAH CAF double 1.390 0.020
23N CAF CAE single 1.390 0.020
23N CAH CAM single 1.390 0.020
23N NAO OAB double 1.220 0.020
23N CAE CAG double 1.390 0.020
23N CAK NAO single 1.455 0.020
23N CAN CAK single 1.524 0.020
23N CAM CAJ single 1.511 0.020
23N CAI CAM double 1.390 0.020
23N OAC NAO single 1.400 0.020
23N CAJ CAN single 1.524 0.020
23N CAG CAI single 1.390 0.020
23N CAL CAN single 1.500 0.020
23N OAD CAL deloc 1.250 0.020
23N OAA CAL deloc 1.250 0.020
23N HAH CAH single 1.083 0.020
23N HAF CAF single 1.083 0.020
23N HAE CAE single 1.083 0.020
23N HAG CAG single 1.083 0.020
23N HAI CAI single 1.083 0.020
23N HAJ1 CAJ single 1.092 0.020
23N HAJ2 CAJ single 1.092 0.020
23N HAN CAN single 1.099 0.020
23N HAK1 CAK single 1.092 0.020
23N HAK2 CAK 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
23N OAB NAO OAC 120.000 3.000
23N OAB NAO CAK 120.000 3.000
23N OAC NAO CAK 120.000 3.000
23N NAO CAK HAK1 109.470 3.000
23N NAO CAK HAK2 109.470 3.000
23N NAO CAK CAN 105.000 3.000
23N HAK1 CAK HAK2 107.900 3.000
23N HAK1 CAK CAN 109.470 3.000
23N HAK2 CAK CAN 109.470 3.000
23N CAK CAN HAN 108.340 3.000
23N CAK CAN CAL 109.470 3.000
23N CAK CAN CAJ 109.470 3.000
23N HAN CAN CAL 108.810 3.000
23N HAN CAN CAJ 108.340 3.000
23N CAL CAN CAJ 109.470 3.000
23N CAN CAL OAA 118.500 3.000
23N CAN CAL OAD 118.500 3.000
23N OAA CAL OAD 123.000 3.000
23N CAN CAJ HAJ1 109.470 3.000
23N CAN CAJ HAJ2 109.470 3.000
23N CAN CAJ CAM 109.470 3.000
23N HAJ1 CAJ HAJ2 107.900 3.000
23N HAJ1 CAJ CAM 109.470 3.000
23N HAJ2 CAJ CAM 109.470 3.000
23N CAJ CAM CAH 120.000 3.000
23N CAJ CAM CAI 120.000 3.000
23N CAH CAM CAI 120.000 3.000
23N CAM CAH HAH 120.000 3.000
23N CAM CAH CAF 120.000 3.000
23N HAH CAH CAF 120.000 3.000
23N CAM CAI HAI 120.000 3.000
23N CAM CAI CAG 120.000 3.000
23N HAI CAI CAG 120.000 3.000
23N CAI CAG HAG 120.000 3.000
23N CAI CAG CAE 120.000 3.000
23N HAG CAG CAE 120.000 3.000
23N CAG CAE HAE 120.000 3.000
23N CAG CAE CAF 120.000 3.000
23N HAE CAE CAF 120.000 3.000
23N CAE CAF HAF 120.000 3.000
23N CAE CAF CAH 120.000 3.000
23N HAF CAF CAH 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
23N var_1 OAB NAO CAK CAN -133.524 20.000 1
23N var_2 NAO CAK CAN CAJ 65.455 20.000 3
23N var_3 CAK CAN CAL OAD -80.887 20.000 3
23N var_4 CAK CAN CAJ CAM -174.998 20.000 3
23N var_5 CAN CAJ CAM CAI -90.316 20.000 2
23N CONST_1 CAJ CAM CAH CAF 180.000 0.000 0
23N CONST_2 CAM CAH CAF CAE 0.000 0.000 0
23N CONST_3 CAJ CAM CAI CAG 180.000 0.000 0
23N CONST_4 CAM CAI CAG CAE 0.000 0.000 0
23N CONST_5 CAI CAG CAE CAF 0.000 0.000 0
23N CONST_6 CAG CAE CAF CAH 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
23N chir_01 CAN CAJ CAL CAK 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
23N plan-1 CAH 0.020
23N plan-1 CAF 0.020
23N plan-1 CAM 0.020
23N plan-1 HAH 0.020
23N plan-1 CAE 0.020
23N plan-1 CAG 0.020
23N plan-1 CAI 0.020
23N plan-1 HAF 0.020
23N plan-1 HAE 0.020
23N plan-1 HAG 0.020
23N plan-1 HAI 0.020
23N plan-1 CAJ 0.020
23N plan-2 CAL 0.020
23N plan-2 CAN 0.020
23N plan-2 OAD 0.020
23N plan-2 OAA 0.020
23N plan-3 NAO 0.020
23N plan-3 CAK 0.020
23N plan-3 OAC 0.020
23N plan-3 OAB 0.020
# ------------------------------------------------------
|
