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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
ZXB ZXB '(2S,3R,4S,5R)-2-benzylpiperidine-3,4' non-polymer 33 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZXB
#
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
ZXB OAC O OH1 0.000 0.000 0.000 0.000
ZXB HOAC H H 0.000 0.922 -0.092 0.277
ZXB CAO C CH1 0.000 -0.852 -0.084 1.145
ZXB HAO H H 0.000 -0.711 -1.057 1.636
ZXB CAN C CH1 0.000 -0.504 1.038 2.126
ZXB HAN H H 0.000 -1.131 0.950 3.024
ZXB OAB O OH1 0.000 0.874 0.941 2.494
ZXB HOAB H H 0.000 1.093 1.654 3.109
ZXB CAM C CH1 0.000 -0.759 2.391 1.453
ZXB HAM H H 0.000 -0.103 2.495 0.578
ZXB OAA O OH1 0.000 -0.490 3.443 2.381
ZXB HOAA H H 0.000 -0.654 4.296 1.956
ZXB CAI C CH2 0.000 -2.221 2.464 1.007
ZXB HAI H H 0.000 -2.402 3.423 0.516
ZXB HAIA H H 0.000 -2.871 2.375 1.880
ZXB NAK N NH1 0.000 -2.504 1.370 0.069
ZXB HNAK H H 0.000 -2.794 1.501 -0.889
ZXB CAP C CH1 0.000 -2.311 0.062 0.708
ZXB HAP H H 0.000 -2.966 -0.017 1.586
ZXB CAJ C CH2 0.000 -2.658 -1.047 -0.289
ZXB HAJ H H 0.000 -2.429 -2.018 0.154
ZXB HAJA H H 0.000 -2.069 -0.915 -1.199
ZXB CAL C CR6 0.000 -4.126 -0.979 -0.624
ZXB CAG C CR16 0.000 -4.556 -0.208 -1.687
ZXB HAG H H 0.000 -3.839 0.347 -2.278
ZXB CAH C CR16 0.000 -5.040 -1.691 0.129
ZXB HAH H H 0.000 -4.702 -2.298 0.960
ZXB CAF C CR16 0.000 -6.387 -1.628 -0.178
ZXB HAF H H 0.000 -7.104 -2.184 0.413
ZXB CAD C CR16 0.000 -6.818 -0.856 -1.241
ZXB HAD H H 0.000 -7.872 -0.807 -1.482
ZXB CAE C CR16 0.000 -5.903 -0.146 -1.996
ZXB HAE H H 0.000 -6.241 0.458 -2.828
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
ZXB OAC n/a CAO START
ZXB HOAC OAC . .
ZXB CAO OAC CAP .
ZXB HAO CAO . .
ZXB CAN CAO CAM .
ZXB HAN CAN . .
ZXB OAB CAN HOAB .
ZXB HOAB OAB . .
ZXB CAM CAN CAI .
ZXB HAM CAM . .
ZXB OAA CAM HOAA .
ZXB HOAA OAA . .
ZXB CAI CAM NAK .
ZXB HAI CAI . .
ZXB HAIA CAI . .
ZXB NAK CAI HNAK .
ZXB HNAK NAK . .
ZXB CAP CAO CAJ .
ZXB HAP CAP . .
ZXB CAJ CAP CAL .
ZXB HAJ CAJ . .
ZXB HAJA CAJ . .
ZXB CAL CAJ CAH .
ZXB CAG CAL HAG .
ZXB HAG CAG . .
ZXB CAH CAL CAF .
ZXB HAH CAH . .
ZXB CAF CAH CAD .
ZXB HAF CAF . .
ZXB CAD CAF CAE .
ZXB HAD CAD . .
ZXB CAE CAD HAE .
ZXB HAE CAE . END
ZXB CAG CAE . ADD
ZXB CAP NAK . 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
ZXB CAG CAE double 1.390 0.020
ZXB CAG CAL single 1.390 0.020
ZXB CAE CAD single 1.390 0.020
ZXB CAD CAF double 1.390 0.020
ZXB CAF CAH single 1.390 0.020
ZXB CAH CAL double 1.390 0.020
ZXB CAL CAJ single 1.511 0.020
ZXB CAJ CAP single 1.524 0.020
ZXB CAP NAK single 1.450 0.020
ZXB CAP CAO single 1.524 0.020
ZXB NAK CAI single 1.450 0.020
ZXB CAI CAM single 1.524 0.020
ZXB OAA CAM single 1.432 0.020
ZXB CAM CAN single 1.524 0.020
ZXB OAB CAN single 1.432 0.020
ZXB CAN CAO single 1.524 0.020
ZXB CAO OAC single 1.432 0.020
ZXB HAG CAG single 1.083 0.020
ZXB HAE CAE single 1.083 0.020
ZXB HAD CAD single 1.083 0.020
ZXB HAF CAF single 1.083 0.020
ZXB HAH CAH single 1.083 0.020
ZXB HAJ CAJ single 1.092 0.020
ZXB HAJA CAJ single 1.092 0.020
ZXB HAP CAP single 1.099 0.020
ZXB HNAK NAK single 1.010 0.020
ZXB HAI CAI single 1.092 0.020
ZXB HAIA CAI single 1.092 0.020
ZXB HAM CAM single 1.099 0.020
ZXB HOAA OAA single 0.967 0.020
ZXB HAN CAN single 1.099 0.020
ZXB HOAB OAB single 0.967 0.020
ZXB HAO CAO single 1.099 0.020
ZXB HOAC OAC 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
ZXB HOAC OAC CAO 109.470 3.000
ZXB OAC CAO HAO 109.470 3.000
ZXB OAC CAO CAN 109.470 3.000
ZXB OAC CAO CAP 109.470 3.000
ZXB HAO CAO CAN 108.340 3.000
ZXB HAO CAO CAP 108.340 3.000
ZXB CAN CAO CAP 111.000 3.000
ZXB CAO CAN HAN 108.340 3.000
ZXB CAO CAN OAB 109.470 3.000
ZXB CAO CAN CAM 111.000 3.000
ZXB HAN CAN OAB 109.470 3.000
ZXB HAN CAN CAM 108.340 3.000
ZXB OAB CAN CAM 109.470 3.000
ZXB CAN OAB HOAB 109.470 3.000
ZXB CAN CAM HAM 108.340 3.000
ZXB CAN CAM OAA 109.470 3.000
ZXB CAN CAM CAI 111.000 3.000
ZXB HAM CAM OAA 109.470 3.000
ZXB HAM CAM CAI 108.340 3.000
ZXB OAA CAM CAI 109.470 3.000
ZXB CAM OAA HOAA 109.470 3.000
ZXB CAM CAI HAI 109.470 3.000
ZXB CAM CAI HAIA 109.470 3.000
ZXB CAM CAI NAK 110.000 3.000
ZXB HAI CAI HAIA 107.900 3.000
ZXB HAI CAI NAK 109.470 3.000
ZXB HAIA CAI NAK 109.470 3.000
ZXB CAI NAK HNAK 118.500 3.000
ZXB CAI NAK CAP 120.000 3.000
ZXB HNAK NAK CAP 118.500 3.000
ZXB CAO CAP HAP 108.340 3.000
ZXB CAO CAP CAJ 111.000 3.000
ZXB CAO CAP NAK 110.000 3.000
ZXB HAP CAP CAJ 108.340 3.000
ZXB HAP CAP NAK 108.550 3.000
ZXB CAJ CAP NAK 110.000 3.000
ZXB CAP CAJ HAJ 109.470 3.000
ZXB CAP CAJ HAJA 109.470 3.000
ZXB CAP CAJ CAL 109.470 3.000
ZXB HAJ CAJ HAJA 107.900 3.000
ZXB HAJ CAJ CAL 109.470 3.000
ZXB HAJA CAJ CAL 109.470 3.000
ZXB CAJ CAL CAG 120.000 3.000
ZXB CAJ CAL CAH 120.000 3.000
ZXB CAG CAL CAH 120.000 3.000
ZXB CAL CAG HAG 120.000 3.000
ZXB CAL CAG CAE 120.000 3.000
ZXB HAG CAG CAE 120.000 3.000
ZXB CAL CAH HAH 120.000 3.000
ZXB CAL CAH CAF 120.000 3.000
ZXB HAH CAH CAF 120.000 3.000
ZXB CAH CAF HAF 120.000 3.000
ZXB CAH CAF CAD 120.000 3.000
ZXB HAF CAF CAD 120.000 3.000
ZXB CAF CAD HAD 120.000 3.000
ZXB CAF CAD CAE 120.000 3.000
ZXB HAD CAD CAE 120.000 3.000
ZXB CAD CAE HAE 120.000 3.000
ZXB CAD CAE CAG 120.000 3.000
ZXB HAE CAE CAG 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
ZXB var_1 HOAC OAC CAO CAP 179.974 20.000 1
ZXB var_2 OAC CAO CAN CAM 60.000 20.000 3
ZXB var_3 CAO CAN OAB HOAB 179.664 20.000 1
ZXB var_4 CAO CAN CAM CAI 60.000 20.000 3
ZXB var_5 CAN CAM OAA HOAA -179.835 20.000 1
ZXB var_6 CAN CAM CAI NAK -60.000 20.000 3
ZXB var_7 CAM CAI NAK CAP 60.000 20.000 3
ZXB var_8 OAC CAO CAP CAJ 60.000 20.000 3
ZXB var_9 CAO CAP NAK CAI -60.000 20.000 3
ZXB var_10 CAO CAP CAJ CAL 174.927 20.000 3
ZXB var_11 CAP CAJ CAL CAH -90.090 20.000 2
ZXB CONST_1 CAJ CAL CAG CAE 180.000 0.000 0
ZXB CONST_2 CAL CAG CAE CAD 0.000 0.000 0
ZXB CONST_3 CAJ CAL CAH CAF 180.000 0.000 0
ZXB CONST_4 CAL CAH CAF CAD 0.000 0.000 0
ZXB CONST_5 CAH CAF CAD CAE 0.000 0.000 0
ZXB CONST_6 CAF CAD CAE CAG 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
ZXB chir_01 CAP CAJ NAK CAO positiv
ZXB chir_02 CAM CAI OAA CAN negativ
ZXB chir_03 CAN CAM OAB CAO positiv
ZXB chir_04 CAO CAP CAN OAC 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
ZXB plan-1 CAG 0.020
ZXB plan-1 CAE 0.020
ZXB plan-1 CAL 0.020
ZXB plan-1 HAG 0.020
ZXB plan-1 CAD 0.020
ZXB plan-1 CAF 0.020
ZXB plan-1 CAH 0.020
ZXB plan-1 HAE 0.020
ZXB plan-1 HAD 0.020
ZXB plan-1 HAF 0.020
ZXB plan-1 HAH 0.020
ZXB plan-1 CAJ 0.020
ZXB plan-2 NAK 0.020
ZXB plan-2 CAP 0.020
ZXB plan-2 CAI 0.020
ZXB plan-2 HNAK 0.020
# ------------------------------------------------------
|
