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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
24P 24P '(2R)-2-[(4-benzylphenoxy)methyl]pyrr' non-polymer 41 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24P
#
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
24P HNAT H H 0.000 0.065 0.537 -0.731
24P NAT N NH1 0.000 0.518 0.859 0.113
24P CAS C CH2 0.000 1.914 0.585 0.541
24P HAS H H 0.000 2.581 1.428 0.351
24P HASA H H 0.000 2.324 -0.314 0.076
24P CAR C CH2 0.000 1.780 0.364 2.069
24P HAR H H 0.000 2.707 0.574 2.606
24P HARA H H 0.000 1.435 -0.641 2.319
24P CAQ C CH2 0.000 0.702 1.396 2.474
24P HAQA H H 0.000 1.150 2.317 2.854
24P HAQ H H 0.000 0.018 0.990 3.222
24P CAP C CH1 0.000 -0.072 1.698 1.178
24P HAP H H 0.000 0.031 2.761 0.918
24P CAO C CH2 0.000 -1.551 1.346 1.359
24P HAO H H 0.000 -1.945 1.872 2.232
24P HAOA H H 0.000 -1.652 0.269 1.509
24P OAN O O2 0.000 -2.280 1.737 0.195
24P CAK C CR6 0.000 -3.618 1.494 0.194
24P CAL C CR16 0.000 -4.387 1.848 -0.904
24P HAL H H 0.000 -3.923 2.318 -1.762
24P CAM C CR16 0.000 -5.746 1.600 -0.902
24P HAM H H 0.000 -6.348 1.877 -1.759
24P CAJ C CR16 0.000 -4.215 0.896 1.294
24P HAJ H H 0.000 -3.617 0.623 2.154
24P CAI C CR16 0.000 -5.574 0.648 1.290
24P HAI H H 0.000 -6.041 0.180 2.147
24P CAH C CR6 0.000 -6.338 0.997 0.192
24P CAG C CH2 0.000 -7.821 0.726 0.191
24P HAG H H 0.000 -8.328 1.481 -0.415
24P HAGA H H 0.000 -8.199 0.769 1.214
24P CAC C CR6 0.000 -8.082 -0.641 -0.386
24P CAB C CR16 0.000 -8.115 -1.746 0.444
24P HAB H H 0.000 -7.953 -1.630 1.509
24P CAD C CR16 0.000 -8.290 -0.790 -1.744
24P HAD H H 0.000 -8.267 0.076 -2.393
24P CAE C CR16 0.000 -8.529 -2.044 -2.273
24P HAE H H 0.000 -8.691 -2.161 -3.338
24P CAF C CR16 0.000 -8.561 -3.150 -1.443
24P HAF H H 0.000 -8.747 -4.133 -1.858
24P CAA C CR16 0.000 -8.355 -3.000 -0.085
24P HAA H H 0.000 -8.381 -3.866 0.566
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
24P HNAT n/a NAT START
24P NAT HNAT CAP .
24P CAS NAT CAR .
24P HAS CAS . .
24P HASA CAS . .
24P CAR CAS CAQ .
24P HAR CAR . .
24P HARA CAR . .
24P CAQ CAR HAQ .
24P HAQA CAQ . .
24P HAQ CAQ . .
24P CAP NAT CAO .
24P HAP CAP . .
24P CAO CAP OAN .
24P HAO CAO . .
24P HAOA CAO . .
24P OAN CAO CAK .
24P CAK OAN CAJ .
24P CAL CAK CAM .
24P HAL CAL . .
24P CAM CAL HAM .
24P HAM CAM . .
24P CAJ CAK CAI .
24P HAJ CAJ . .
24P CAI CAJ CAH .
24P HAI CAI . .
24P CAH CAI CAG .
24P CAG CAH CAC .
24P HAG CAG . .
24P HAGA CAG . .
24P CAC CAG CAD .
24P CAB CAC HAB .
24P HAB CAB . .
24P CAD CAC CAE .
24P HAD CAD . .
24P CAE CAD CAF .
24P HAE CAE . .
24P CAF CAE CAA .
24P HAF CAF . .
24P CAA CAF HAA .
24P HAA CAA . END
24P CAB CAA . ADD
24P CAH CAM . ADD
24P CAP CAQ . 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
24P CAB CAA double 1.390 0.020
24P CAB CAC single 1.390 0.020
24P CAA CAF single 1.390 0.020
24P CAF CAE double 1.390 0.020
24P CAE CAD single 1.390 0.020
24P CAD CAC double 1.390 0.020
24P CAC CAG single 1.511 0.020
24P CAG CAH single 1.511 0.020
24P CAH CAM double 1.390 0.020
24P CAH CAI single 1.390 0.020
24P CAM CAL single 1.390 0.020
24P CAL CAK double 1.390 0.020
24P CAI CAJ double 1.390 0.020
24P CAJ CAK single 1.390 0.020
24P CAK OAN single 1.370 0.020
24P OAN CAO single 1.426 0.020
24P CAO CAP single 1.524 0.020
24P CAP CAQ single 1.524 0.020
24P CAP NAT single 1.450 0.020
24P CAQ CAR single 1.524 0.020
24P CAR CAS single 1.524 0.020
24P CAS NAT single 1.450 0.020
24P HAB CAB single 1.083 0.020
24P HAA CAA single 1.083 0.020
24P HAF CAF single 1.083 0.020
24P HAE CAE single 1.083 0.020
24P HAD CAD single 1.083 0.020
24P HAG CAG single 1.092 0.020
24P HAGA CAG single 1.092 0.020
24P HAM CAM single 1.083 0.020
24P HAL CAL single 1.083 0.020
24P HAI CAI single 1.083 0.020
24P HAJ CAJ single 1.083 0.020
24P HAO CAO single 1.092 0.020
24P HAOA CAO single 1.092 0.020
24P HAP CAP single 1.099 0.020
24P HAQ CAQ single 1.092 0.020
24P HAQA CAQ single 1.092 0.020
24P HAR CAR single 1.092 0.020
24P HARA CAR single 1.092 0.020
24P HAS CAS single 1.092 0.020
24P HASA CAS single 1.092 0.020
24P NAT HNAT single 1.010 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
24P HNAT NAT CAS 118.500 3.000
24P HNAT NAT CAP 118.500 3.000
24P CAS NAT CAP 120.000 3.000
24P NAT CAS HAS 109.470 3.000
24P NAT CAS HASA 109.470 3.000
24P NAT CAS CAR 112.000 3.000
24P HAS CAS HASA 107.900 3.000
24P HAS CAS CAR 109.470 3.000
24P HASA CAS CAR 109.470 3.000
24P CAS CAR HAR 109.470 3.000
24P CAS CAR HARA 109.470 3.000
24P CAS CAR CAQ 111.000 3.000
24P HAR CAR HARA 107.900 3.000
24P HAR CAR CAQ 109.470 3.000
24P HARA CAR CAQ 109.470 3.000
24P CAR CAQ HAQA 109.470 3.000
24P CAR CAQ HAQ 109.470 3.000
24P CAR CAQ CAP 111.000 3.000
24P HAQA CAQ HAQ 107.900 3.000
24P HAQA CAQ CAP 109.470 3.000
24P HAQ CAQ CAP 109.470 3.000
24P NAT CAP HAP 108.550 3.000
24P NAT CAP CAO 110.000 3.000
24P NAT CAP CAQ 110.000 3.000
24P HAP CAP CAO 108.340 3.000
24P HAP CAP CAQ 108.340 3.000
24P CAO CAP CAQ 109.470 3.000
24P CAP CAO HAO 109.470 3.000
24P CAP CAO HAOA 109.470 3.000
24P CAP CAO OAN 109.470 3.000
24P HAO CAO HAOA 107.900 3.000
24P HAO CAO OAN 109.470 3.000
24P HAOA CAO OAN 109.470 3.000
24P CAO OAN CAK 120.000 3.000
24P OAN CAK CAL 120.000 3.000
24P OAN CAK CAJ 120.000 3.000
24P CAL CAK CAJ 120.000 3.000
24P CAK CAL HAL 120.000 3.000
24P CAK CAL CAM 120.000 3.000
24P HAL CAL CAM 120.000 3.000
24P CAL CAM HAM 120.000 3.000
24P CAL CAM CAH 120.000 3.000
24P HAM CAM CAH 120.000 3.000
24P CAK CAJ HAJ 120.000 3.000
24P CAK CAJ CAI 120.000 3.000
24P HAJ CAJ CAI 120.000 3.000
24P CAJ CAI HAI 120.000 3.000
24P CAJ CAI CAH 120.000 3.000
24P HAI CAI CAH 120.000 3.000
24P CAI CAH CAG 120.000 3.000
24P CAI CAH CAM 120.000 3.000
24P CAG CAH CAM 120.000 3.000
24P CAH CAG HAG 109.470 3.000
24P CAH CAG HAGA 109.470 3.000
24P CAH CAG CAC 109.470 3.000
24P HAG CAG HAGA 107.900 3.000
24P HAG CAG CAC 109.470 3.000
24P HAGA CAG CAC 109.470 3.000
24P CAG CAC CAB 120.000 3.000
24P CAG CAC CAD 120.000 3.000
24P CAB CAC CAD 120.000 3.000
24P CAC CAB HAB 120.000 3.000
24P CAC CAB CAA 120.000 3.000
24P HAB CAB CAA 120.000 3.000
24P CAC CAD HAD 120.000 3.000
24P CAC CAD CAE 120.000 3.000
24P HAD CAD CAE 120.000 3.000
24P CAD CAE HAE 120.000 3.000
24P CAD CAE CAF 120.000 3.000
24P HAE CAE CAF 120.000 3.000
24P CAE CAF HAF 120.000 3.000
24P CAE CAF CAA 120.000 3.000
24P HAF CAF CAA 120.000 3.000
24P CAF CAA HAA 120.000 3.000
24P CAF CAA CAB 120.000 3.000
24P HAA CAA CAB 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
24P var_1 HNAT NAT CAS CAR -90.000 20.000 3
24P var_2 NAT CAS CAR CAQ -30.000 20.000 3
24P var_3 CAS CAR CAQ CAP 30.000 20.000 3
24P var_4 HNAT NAT CAP CAO -30.000 20.000 3
24P var_5 NAT CAP CAQ CAR 0.000 20.000 3
24P var_6 NAT CAP CAO OAN -67.379 20.000 3
24P var_7 CAP CAO OAN CAK -179.981 20.000 1
24P var_8 CAO OAN CAK CAJ 0.248 20.000 1
24P CONST_1 OAN CAK CAL CAM 180.000 0.000 0
24P CONST_2 CAK CAL CAM CAH 0.000 0.000 0
24P CONST_3 OAN CAK CAJ CAI 180.000 0.000 0
24P CONST_4 CAK CAJ CAI CAH 0.000 0.000 0
24P CONST_5 CAJ CAI CAH CAG 180.000 0.000 0
24P CONST_6 CAI CAH CAM CAL 0.000 0.000 0
24P var_9 CAI CAH CAG CAC -90.234 20.000 2
24P var_10 CAH CAG CAC CAD -90.159 20.000 2
24P CONST_7 CAG CAC CAB CAA 180.000 0.000 0
24P CONST_8 CAC CAB CAA CAF 0.000 0.000 0
24P CONST_9 CAG CAC CAD CAE 180.000 0.000 0
24P CONST_10 CAC CAD CAE CAF 0.000 0.000 0
24P CONST_11 CAD CAE CAF CAA 0.000 0.000 0
24P CONST_12 CAE CAF CAA CAB 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
24P chir_01 CAP CAO CAQ NAT 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
24P plan-1 CAB 0.020
24P plan-1 CAA 0.020
24P plan-1 CAC 0.020
24P plan-1 HAB 0.020
24P plan-1 CAF 0.020
24P plan-1 CAE 0.020
24P plan-1 CAD 0.020
24P plan-1 HAA 0.020
24P plan-1 HAF 0.020
24P plan-1 HAE 0.020
24P plan-1 HAD 0.020
24P plan-1 CAG 0.020
24P plan-2 CAH 0.020
24P plan-2 CAG 0.020
24P plan-2 CAM 0.020
24P plan-2 CAI 0.020
24P plan-2 CAL 0.020
24P plan-2 CAJ 0.020
24P plan-2 CAK 0.020
24P plan-2 HAM 0.020
24P plan-2 HAL 0.020
24P plan-2 HAI 0.020
24P plan-2 HAJ 0.020
24P plan-2 OAN 0.020
24P plan-3 NAT 0.020
24P plan-3 CAP 0.020
24P plan-3 CAS 0.020
24P plan-3 HNAT 0.020
# ------------------------------------------------------
|
