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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
28P 28P 'N-[3-(4-benzylphenoxy)propyl]-N-meth' non-polymer 48 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_28P
#
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
28P OAE O OC -0.500 0.000 0.000 0.000
28P CAD C C 0.000 -1.161 -0.128 -0.447
28P OAF O OC -0.500 -1.393 -0.948 -1.362
28P CAC C CH2 0.000 -2.282 0.708 0.117
28P HAC H H 0.000 -2.055 1.766 -0.031
28P HACA H H 0.000 -2.385 0.504 1.184
28P CAB C CH2 0.000 -3.588 0.359 -0.600
28P HAB H H 0.000 -3.812 -0.699 -0.452
28P HABA H H 0.000 -3.482 0.562 -1.667
28P N1 N NT 0.000 -4.680 1.174 -0.050
28P CAX C CH3 0.000 -4.481 2.598 -0.358
28P HAXB H H 0.000 -3.536 2.909 0.004
28P HAXA H H 0.000 -4.522 2.741 -1.407
28P HAX H H 0.000 -5.243 3.169 0.106
28P CAG C CH2 0.000 -5.984 0.707 -0.539
28P HAG H H 0.000 -6.061 -0.373 -0.395
28P HAGA H H 0.000 -6.078 0.938 -1.602
28P CAH C CH2 0.000 -7.101 1.407 0.237
28P HAH H H 0.000 -7.022 2.486 0.092
28P HAHA H H 0.000 -7.005 1.175 1.299
28P CAI C CH2 0.000 -8.459 0.920 -0.273
28P HAI H H 0.000 -8.535 -0.160 -0.129
28P HAIA H H 0.000 -8.552 1.152 -1.336
28P OAJ O O2 0.000 -9.503 1.573 0.452
28P CAK C CR6 0.000 -10.780 1.250 0.120
28P CAW C CR16 0.000 -11.024 0.329 -0.888
28P HAW H H 0.000 -10.197 -0.135 -1.410
28P CAV C CR16 0.000 -12.324 0.004 -1.224
28P HAV H H 0.000 -12.516 -0.714 -2.011
28P CAL C CR16 0.000 -11.842 1.847 0.784
28P HAL H H 0.000 -11.653 2.571 1.567
28P CAM C CR16 0.000 -13.140 1.518 0.445
28P HAM H H 0.000 -13.970 1.982 0.963
28P CAN C CR6 0.000 -13.380 0.595 -0.557
28P CAO C CH2 0.000 -14.798 0.239 -0.926
28P HAO H H 0.000 -14.842 -0.027 -1.984
28P HAOA H H 0.000 -15.448 1.096 -0.740
28P CAP C CR6 0.000 -15.255 -0.931 -0.093
28P CAQ C CR16 0.000 -15.872 -0.713 1.125
28P HAQ H H 0.000 -16.024 0.298 1.481
28P CAU C CR16 0.000 -15.063 -2.221 -0.549
28P HAU H H 0.000 -14.581 -2.392 -1.504
28P CAT C CR16 0.000 -15.486 -3.295 0.213
28P HAT H H 0.000 -15.333 -4.306 -0.144
28P CAS C CR16 0.000 -16.103 -3.077 1.430
28P HAS H H 0.000 -16.435 -3.917 2.026
28P CAR C CR16 0.000 -16.296 -1.786 1.887
28P HAR H H 0.000 -16.778 -1.616 2.841
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
28P OAE n/a CAD START
28P CAD OAE CAC .
28P OAF CAD . .
28P CAC CAD CAB .
28P HAC CAC . .
28P HACA CAC . .
28P CAB CAC N1 .
28P HAB CAB . .
28P HABA CAB . .
28P N1 CAB CAG .
28P CAX N1 HAX .
28P HAXB CAX . .
28P HAXA CAX . .
28P HAX CAX . .
28P CAG N1 CAH .
28P HAG CAG . .
28P HAGA CAG . .
28P CAH CAG CAI .
28P HAH CAH . .
28P HAHA CAH . .
28P CAI CAH OAJ .
28P HAI CAI . .
28P HAIA CAI . .
28P OAJ CAI CAK .
28P CAK OAJ CAL .
28P CAW CAK CAV .
28P HAW CAW . .
28P CAV CAW HAV .
28P HAV CAV . .
28P CAL CAK CAM .
28P HAL CAL . .
28P CAM CAL CAN .
28P HAM CAM . .
28P CAN CAM CAO .
28P CAO CAN CAP .
28P HAO CAO . .
28P HAOA CAO . .
28P CAP CAO CAU .
28P CAQ CAP HAQ .
28P HAQ CAQ . .
28P CAU CAP CAT .
28P HAU CAU . .
28P CAT CAU CAS .
28P HAT CAT . .
28P CAS CAT CAR .
28P HAS CAS . .
28P CAR CAS HAR .
28P HAR CAR . END
28P CAQ CAR . ADD
28P CAN CAV . 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
28P CAQ CAR double 1.390 0.020
28P CAQ CAP single 1.390 0.020
28P HAQ CAQ single 1.083 0.020
28P CAR CAS single 1.390 0.020
28P HAR CAR single 1.083 0.020
28P CAS CAT double 1.390 0.020
28P HAS CAS single 1.083 0.020
28P CAT CAU single 1.390 0.020
28P HAT CAT single 1.083 0.020
28P CAU CAP double 1.390 0.020
28P HAU CAU single 1.083 0.020
28P CAP CAO single 1.511 0.020
28P CAO CAN single 1.511 0.020
28P HAO CAO single 1.092 0.020
28P HAOA CAO single 1.092 0.020
28P CAN CAM double 1.390 0.020
28P CAN CAV single 1.390 0.020
28P CAV CAW double 1.390 0.020
28P HAV CAV single 1.083 0.020
28P CAW CAK single 1.390 0.020
28P HAW CAW single 1.083 0.020
28P CAM CAL single 1.390 0.020
28P HAM CAM single 1.083 0.020
28P CAL CAK double 1.390 0.020
28P HAL CAL single 1.083 0.020
28P CAK OAJ single 1.370 0.020
28P OAJ CAI single 1.426 0.020
28P CAI CAH single 1.524 0.020
28P HAI CAI single 1.092 0.020
28P HAIA CAI single 1.092 0.020
28P CAH CAG single 1.524 0.020
28P HAH CAH single 1.092 0.020
28P HAHA CAH single 1.092 0.020
28P CAG N1 single 1.469 0.020
28P HAG CAG single 1.092 0.020
28P HAGA CAG single 1.092 0.020
28P N1 CAB single 1.469 0.020
28P CAX N1 single 1.469 0.020
28P HAX CAX single 1.059 0.020
28P HAXA CAX single 1.059 0.020
28P HAXB CAX single 1.059 0.020
28P CAB CAC single 1.524 0.020
28P HAB CAB single 1.092 0.020
28P HABA CAB single 1.092 0.020
28P CAC CAD single 1.510 0.020
28P HAC CAC single 1.092 0.020
28P HACA CAC single 1.092 0.020
28P OAF CAD deloc 1.250 0.020
28P CAD OAE deloc 1.250 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
28P OAE CAD OAF 123.000 3.000
28P OAE CAD CAC 118.500 3.000
28P OAF CAD CAC 118.500 3.000
28P CAD CAC HAC 109.470 3.000
28P CAD CAC HACA 109.470 3.000
28P CAD CAC CAB 109.470 3.000
28P HAC CAC HACA 107.900 3.000
28P HAC CAC CAB 109.470 3.000
28P HACA CAC CAB 109.470 3.000
28P CAC CAB HAB 109.470 3.000
28P CAC CAB HABA 109.470 3.000
28P CAC CAB N1 109.470 3.000
28P HAB CAB HABA 107.900 3.000
28P HAB CAB N1 109.470 3.000
28P HABA CAB N1 109.470 3.000
28P CAB N1 CAX 109.470 3.000
28P CAB N1 CAG 109.470 3.000
28P CAX N1 CAG 109.470 3.000
28P N1 CAX HAXB 109.470 3.000
28P N1 CAX HAXA 109.470 3.000
28P N1 CAX HAX 109.470 3.000
28P HAXB CAX HAXA 109.470 3.000
28P HAXB CAX HAX 109.470 3.000
28P HAXA CAX HAX 109.470 3.000
28P N1 CAG HAG 109.470 3.000
28P N1 CAG HAGA 109.470 3.000
28P N1 CAG CAH 109.470 3.000
28P HAG CAG HAGA 107.900 3.000
28P HAG CAG CAH 109.470 3.000
28P HAGA CAG CAH 109.470 3.000
28P CAG CAH HAH 109.470 3.000
28P CAG CAH HAHA 109.470 3.000
28P CAG CAH CAI 111.000 3.000
28P HAH CAH HAHA 107.900 3.000
28P HAH CAH CAI 109.470 3.000
28P HAHA CAH CAI 109.470 3.000
28P CAH CAI HAI 109.470 3.000
28P CAH CAI HAIA 109.470 3.000
28P CAH CAI OAJ 109.470 3.000
28P HAI CAI HAIA 107.900 3.000
28P HAI CAI OAJ 109.470 3.000
28P HAIA CAI OAJ 109.470 3.000
28P CAI OAJ CAK 120.000 3.000
28P OAJ CAK CAW 120.000 3.000
28P OAJ CAK CAL 120.000 3.000
28P CAW CAK CAL 120.000 3.000
28P CAK CAW HAW 120.000 3.000
28P CAK CAW CAV 120.000 3.000
28P HAW CAW CAV 120.000 3.000
28P CAW CAV HAV 120.000 3.000
28P CAW CAV CAN 120.000 3.000
28P HAV CAV CAN 120.000 3.000
28P CAK CAL HAL 120.000 3.000
28P CAK CAL CAM 120.000 3.000
28P HAL CAL CAM 120.000 3.000
28P CAL CAM HAM 120.000 3.000
28P CAL CAM CAN 120.000 3.000
28P HAM CAM CAN 120.000 3.000
28P CAM CAN CAO 120.000 3.000
28P CAM CAN CAV 120.000 3.000
28P CAO CAN CAV 120.000 3.000
28P CAN CAO HAO 109.470 3.000
28P CAN CAO HAOA 109.470 3.000
28P CAN CAO CAP 109.470 3.000
28P HAO CAO HAOA 107.900 3.000
28P HAO CAO CAP 109.470 3.000
28P HAOA CAO CAP 109.470 3.000
28P CAO CAP CAQ 120.000 3.000
28P CAO CAP CAU 120.000 3.000
28P CAQ CAP CAU 120.000 3.000
28P CAP CAQ HAQ 120.000 3.000
28P CAP CAQ CAR 120.000 3.000
28P HAQ CAQ CAR 120.000 3.000
28P CAP CAU HAU 120.000 3.000
28P CAP CAU CAT 120.000 3.000
28P HAU CAU CAT 120.000 3.000
28P CAU CAT HAT 120.000 3.000
28P CAU CAT CAS 120.000 3.000
28P HAT CAT CAS 120.000 3.000
28P CAT CAS HAS 120.000 3.000
28P CAT CAS CAR 120.000 3.000
28P HAS CAS CAR 120.000 3.000
28P CAS CAR HAR 120.000 3.000
28P CAS CAR CAQ 120.000 3.000
28P HAR CAR CAQ 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
28P var_1 OAE CAD CAC CAB -179.998 20.000 3
28P var_2 CAD CAC CAB N1 -179.986 20.000 3
28P var_3 CAC CAB N1 CAG -169.991 20.000 1
28P var_4 CAB N1 CAX HAX -176.014 20.000 1
28P var_5 CAB N1 CAG CAH 170.020 20.000 1
28P var_6 N1 CAG CAH CAI 179.997 20.000 3
28P var_7 CAG CAH CAI OAJ 179.981 20.000 3
28P var_8 CAH CAI OAJ CAK -179.958 20.000 1
28P var_9 CAI OAJ CAK CAL -179.984 20.000 1
28P CONST_1 OAJ CAK CAW CAV 180.000 0.000 0
28P CONST_2 CAK CAW CAV CAN 0.000 0.000 0
28P CONST_3 OAJ CAK CAL CAM 180.000 0.000 0
28P CONST_4 CAK CAL CAM CAN 0.000 0.000 0
28P CONST_5 CAL CAM CAN CAO 180.000 0.000 0
28P CONST_6 CAM CAN CAV CAW 0.000 0.000 0
28P var_10 CAM CAN CAO CAP -90.306 20.000 2
28P var_11 CAN CAO CAP CAU -90.303 20.000 2
28P CONST_7 CAO CAP CAQ CAR 180.000 0.000 0
28P CONST_8 CAP CAQ CAR CAS 0.000 0.000 0
28P CONST_9 CAO CAP CAU CAT 180.000 0.000 0
28P CONST_10 CAP CAU CAT CAS 0.000 0.000 0
28P CONST_11 CAU CAT CAS CAR 0.000 0.000 0
28P CONST_12 CAT CAS CAR CAQ 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
28P chir_01 N1 CAG CAX CAB 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
28P plan-1 CAQ 0.020
28P plan-1 CAR 0.020
28P plan-1 CAP 0.020
28P plan-1 HAQ 0.020
28P plan-1 CAS 0.020
28P plan-1 CAT 0.020
28P plan-1 CAU 0.020
28P plan-1 HAR 0.020
28P plan-1 HAS 0.020
28P plan-1 HAT 0.020
28P plan-1 HAU 0.020
28P plan-1 CAO 0.020
28P plan-2 CAN 0.020
28P plan-2 CAO 0.020
28P plan-2 CAV 0.020
28P plan-2 CAM 0.020
28P plan-2 CAW 0.020
28P plan-2 CAL 0.020
28P plan-2 CAK 0.020
28P plan-2 HAV 0.020
28P plan-2 HAW 0.020
28P plan-2 HAM 0.020
28P plan-2 HAL 0.020
28P plan-2 OAJ 0.020
28P plan-3 CAD 0.020
28P plan-3 CAC 0.020
28P plan-3 OAF 0.020
28P plan-3 OAE 0.020
# ------------------------------------------------------
|
