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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
25P 25P '4-[(2S)-2-{[4-(4-chlorophenoxy)pheno' non-polymer 50 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_25P
#
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
25P OAZ O OC -0.500 0.000 0.000 0.000
25P CAY C C 0.000 -0.592 1.087 -0.184
25P OBA O OC -0.500 0.057 2.107 -0.504
25P CAX C CH2 0.000 -2.088 1.166 -0.020
25P HAX H H 0.000 -2.357 0.887 1.001
25P HAXA H H 0.000 -2.568 0.480 -0.721
25P CAW C CH2 0.000 -2.557 2.595 -0.300
25P HAW H H 0.000 -2.286 2.873 -1.321
25P HAWA H H 0.000 -2.076 3.280 0.401
25P CAV C CH2 0.000 -4.075 2.676 -0.134
25P HAV H H 0.000 -4.344 2.397 0.887
25P HAVA H H 0.000 -4.555 1.990 -0.835
25P NAU N NT 0.000 -4.525 4.049 -0.403
25P CAT C CH2 0.000 -4.322 4.403 -1.823
25P HAT H H 0.000 -4.359 3.523 -2.469
25P HATA H H 0.000 -3.377 4.927 -1.978
25P CAS C CH2 0.000 -5.500 5.347 -2.168
25P HAS H H 0.000 -5.756 5.348 -3.230
25P HASA H H 0.000 -5.341 6.374 -1.833
25P CAR C CH2 0.000 -6.659 4.711 -1.355
25P HARA H H 0.000 -7.120 3.867 -1.873
25P HAR H H 0.000 -7.430 5.436 -1.087
25P CAQ C CH1 0.000 -5.954 4.210 -0.078
25P HAQ H H 0.000 -6.074 4.945 0.730
25P CAP C CH2 0.000 -6.545 2.865 0.349
25P HAP H H 0.000 -6.080 2.544 1.284
25P HAPA H H 0.000 -6.352 2.120 -0.426
25P OAO O O2 0.000 -7.955 3.002 0.538
25P CAL C CR6 0.000 -8.637 1.891 0.922
25P CAM C CR16 0.000 -10.009 1.955 1.123
25P HAM H H 0.000 -10.535 2.890 0.974
25P CAN C CR16 0.000 -10.703 0.826 1.512
25P HAN H H 0.000 -11.773 0.876 1.669
25P CAK C CR16 0.000 -7.963 0.695 1.117
25P HAK H H 0.000 -6.892 0.646 0.964
25P CAJ C CR16 0.000 -8.657 -0.433 1.506
25P HAJ H H 0.000 -8.131 -1.367 1.659
25P CAI C CR6 0.000 -10.029 -0.371 1.702
25P OAH O O2 0.000 -10.712 -1.482 2.086
25P CAE C CR6 0.000 -11.407 -2.164 1.137
25P CAD C CR16 0.000 -11.464 -1.681 -0.162
25P HAD H H 0.000 -10.955 -0.761 -0.422
25P CAF C CR16 0.000 -12.058 -3.344 1.467
25P HAF H H 0.000 -12.014 -3.721 2.481
25P CAA C CR16 0.000 -12.762 -4.036 0.502
25P HAA H H 0.000 -13.270 -4.957 0.758
25P CAB C CR6 0.000 -12.819 -3.552 -0.794
25P CLAG CL CL 0.000 -13.706 -4.424 -2.006
25P CAC C CR16 0.000 -12.170 -2.376 -1.125
25P HAC H H 0.000 -12.216 -2.000 -2.139
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
25P OAZ n/a CAY START
25P CAY OAZ CAX .
25P OBA CAY . .
25P CAX CAY CAW .
25P HAX CAX . .
25P HAXA CAX . .
25P CAW CAX CAV .
25P HAW CAW . .
25P HAWA CAW . .
25P CAV CAW NAU .
25P HAV CAV . .
25P HAVA CAV . .
25P NAU CAV CAQ .
25P CAT NAU CAS .
25P HAT CAT . .
25P HATA CAT . .
25P CAS CAT CAR .
25P HAS CAS . .
25P HASA CAS . .
25P CAR CAS HAR .
25P HARA CAR . .
25P HAR CAR . .
25P CAQ NAU CAP .
25P HAQ CAQ . .
25P CAP CAQ OAO .
25P HAP CAP . .
25P HAPA CAP . .
25P OAO CAP CAL .
25P CAL OAO CAK .
25P CAM CAL CAN .
25P HAM CAM . .
25P CAN CAM HAN .
25P HAN CAN . .
25P CAK CAL CAJ .
25P HAK CAK . .
25P CAJ CAK CAI .
25P HAJ CAJ . .
25P CAI CAJ OAH .
25P OAH CAI CAE .
25P CAE OAH CAF .
25P CAD CAE HAD .
25P HAD CAD . .
25P CAF CAE CAA .
25P HAF CAF . .
25P CAA CAF CAB .
25P HAA CAA . .
25P CAB CAA CAC .
25P CLAG CAB . .
25P CAC CAB HAC .
25P HAC CAC . END
25P CAD CAC . ADD
25P CAI CAN . ADD
25P CAQ CAR . 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
25P CAD CAC double 1.390 0.020
25P CAD CAE single 1.390 0.020
25P CAC CAB single 1.390 0.020
25P CLAG CAB single 1.795 0.020
25P CAB CAA double 1.390 0.020
25P CAA CAF single 1.390 0.020
25P CAF CAE double 1.390 0.020
25P CAE OAH single 1.370 0.020
25P OAH CAI single 1.370 0.020
25P CAI CAN double 1.390 0.020
25P CAI CAJ single 1.390 0.020
25P CAN CAM single 1.390 0.020
25P CAM CAL double 1.390 0.020
25P CAJ CAK double 1.390 0.020
25P CAK CAL single 1.390 0.020
25P CAL OAO single 1.370 0.020
25P OAO CAP single 1.426 0.020
25P CAP CAQ single 1.524 0.020
25P CAQ CAR single 1.524 0.020
25P CAQ NAU single 1.469 0.020
25P CAR CAS single 1.524 0.020
25P CAS CAT single 1.524 0.020
25P CAT NAU single 1.469 0.020
25P NAU CAV single 1.469 0.020
25P CAV CAW single 1.524 0.020
25P CAW CAX single 1.524 0.020
25P CAX CAY single 1.510 0.020
25P OBA CAY deloc 1.250 0.020
25P CAY OAZ deloc 1.250 0.020
25P HAD CAD single 1.083 0.020
25P HAC CAC single 1.083 0.020
25P HAA CAA single 1.083 0.020
25P HAF CAF single 1.083 0.020
25P HAN CAN single 1.083 0.020
25P HAM CAM single 1.083 0.020
25P HAJ CAJ single 1.083 0.020
25P HAK CAK single 1.083 0.020
25P HAP CAP single 1.092 0.020
25P HAPA CAP single 1.092 0.020
25P HAQ CAQ single 1.099 0.020
25P HAR CAR single 1.092 0.020
25P HARA CAR single 1.092 0.020
25P HAS CAS single 1.092 0.020
25P HASA CAS single 1.092 0.020
25P HAT CAT single 1.092 0.020
25P HATA CAT single 1.092 0.020
25P HAV CAV single 1.092 0.020
25P HAVA CAV single 1.092 0.020
25P HAW CAW single 1.092 0.020
25P HAWA CAW single 1.092 0.020
25P HAX CAX single 1.092 0.020
25P HAXA CAX 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
25P OAZ CAY OBA 123.000 3.000
25P OAZ CAY CAX 118.500 3.000
25P OBA CAY CAX 118.500 3.000
25P CAY CAX HAX 109.470 3.000
25P CAY CAX HAXA 109.470 3.000
25P CAY CAX CAW 109.470 3.000
25P HAX CAX HAXA 107.900 3.000
25P HAX CAX CAW 109.470 3.000
25P HAXA CAX CAW 109.470 3.000
25P CAX CAW HAW 109.470 3.000
25P CAX CAW HAWA 109.470 3.000
25P CAX CAW CAV 111.000 3.000
25P HAW CAW HAWA 107.900 3.000
25P HAW CAW CAV 109.470 3.000
25P HAWA CAW CAV 109.470 3.000
25P CAW CAV HAV 109.470 3.000
25P CAW CAV HAVA 109.470 3.000
25P CAW CAV NAU 109.470 3.000
25P HAV CAV HAVA 107.900 3.000
25P HAV CAV NAU 109.470 3.000
25P HAVA CAV NAU 109.470 3.000
25P CAV NAU CAT 109.470 3.000
25P CAV NAU CAQ 109.470 3.000
25P CAT NAU CAQ 109.470 3.000
25P NAU CAT HAT 109.470 3.000
25P NAU CAT HATA 109.470 3.000
25P NAU CAT CAS 109.470 3.000
25P HAT CAT HATA 107.900 3.000
25P HAT CAT CAS 109.470 3.000
25P HATA CAT CAS 109.470 3.000
25P CAT CAS HAS 109.470 3.000
25P CAT CAS HASA 109.470 3.000
25P CAT CAS CAR 111.000 3.000
25P HAS CAS HASA 107.900 3.000
25P HAS CAS CAR 109.470 3.000
25P HASA CAS CAR 109.470 3.000
25P CAS CAR HARA 109.470 3.000
25P CAS CAR HAR 109.470 3.000
25P CAS CAR CAQ 111.000 3.000
25P HARA CAR HAR 107.900 3.000
25P HARA CAR CAQ 109.470 3.000
25P HAR CAR CAQ 109.470 3.000
25P NAU CAQ HAQ 109.500 3.000
25P NAU CAQ CAP 109.500 3.000
25P NAU CAQ CAR 109.500 3.000
25P HAQ CAQ CAP 108.340 3.000
25P HAQ CAQ CAR 108.340 3.000
25P CAP CAQ CAR 109.470 3.000
25P CAQ CAP HAP 109.470 3.000
25P CAQ CAP HAPA 109.470 3.000
25P CAQ CAP OAO 109.470 3.000
25P HAP CAP HAPA 107.900 3.000
25P HAP CAP OAO 109.470 3.000
25P HAPA CAP OAO 109.470 3.000
25P CAP OAO CAL 120.000 3.000
25P OAO CAL CAM 120.000 3.000
25P OAO CAL CAK 120.000 3.000
25P CAM CAL CAK 120.000 3.000
25P CAL CAM HAM 120.000 3.000
25P CAL CAM CAN 120.000 3.000
25P HAM CAM CAN 120.000 3.000
25P CAM CAN HAN 120.000 3.000
25P CAM CAN CAI 120.000 3.000
25P HAN CAN CAI 120.000 3.000
25P CAL CAK HAK 120.000 3.000
25P CAL CAK CAJ 120.000 3.000
25P HAK CAK CAJ 120.000 3.000
25P CAK CAJ HAJ 120.000 3.000
25P CAK CAJ CAI 120.000 3.000
25P HAJ CAJ CAI 120.000 3.000
25P CAJ CAI OAH 120.000 3.000
25P CAJ CAI CAN 120.000 3.000
25P OAH CAI CAN 120.000 3.000
25P CAI OAH CAE 120.000 3.000
25P OAH CAE CAD 120.000 3.000
25P OAH CAE CAF 120.000 3.000
25P CAD CAE CAF 120.000 3.000
25P CAE CAD HAD 120.000 3.000
25P CAE CAD CAC 120.000 3.000
25P HAD CAD CAC 120.000 3.000
25P CAE CAF HAF 120.000 3.000
25P CAE CAF CAA 120.000 3.000
25P HAF CAF CAA 120.000 3.000
25P CAF CAA HAA 120.000 3.000
25P CAF CAA CAB 120.000 3.000
25P HAA CAA CAB 120.000 3.000
25P CAA CAB CLAG 120.000 3.000
25P CAA CAB CAC 120.000 3.000
25P CLAG CAB CAC 120.000 3.000
25P CAB CAC HAC 120.000 3.000
25P CAB CAC CAD 120.000 3.000
25P HAC CAC CAD 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
25P var_1 OAZ CAY CAX CAW -179.965 20.000 3
25P var_2 CAY CAX CAW CAV 179.996 20.000 3
25P var_3 CAX CAW CAV NAU 179.988 20.000 3
25P var_4 CAW CAV NAU CAQ -172.413 20.000 1
25P var_5 CAV NAU CAT CAS 150.000 20.000 1
25P var_6 NAU CAT CAS CAR -30.000 20.000 3
25P var_7 CAT CAS CAR CAQ 30.000 20.000 3
25P var_8 CAV NAU CAQ CAP 0.000 20.000 1
25P var_9 NAU CAQ CAR CAS -30.000 20.000 3
25P var_10 NAU CAQ CAP OAO -174.524 20.000 3
25P var_11 CAQ CAP OAO CAL -179.982 20.000 1
25P var_12 CAP OAO CAL CAK 0.229 20.000 1
25P CONST_1 OAO CAL CAM CAN 180.000 0.000 0
25P CONST_2 CAL CAM CAN CAI 0.000 0.000 0
25P CONST_3 OAO CAL CAK CAJ 180.000 0.000 0
25P CONST_4 CAL CAK CAJ CAI 0.000 0.000 0
25P CONST_5 CAK CAJ CAI OAH 180.000 0.000 0
25P CONST_6 CAJ CAI CAN CAM 0.000 0.000 0
25P var_13 CAJ CAI OAH CAE -101.298 20.000 1
25P var_14 CAI OAH CAE CAF 176.480 20.000 1
25P CONST_7 OAH CAE CAD CAC 180.000 0.000 0
25P CONST_8 CAE CAD CAC CAB 0.000 0.000 0
25P CONST_9 OAH CAE CAF CAA 180.000 0.000 0
25P CONST_10 CAE CAF CAA CAB 0.000 0.000 0
25P CONST_11 CAF CAA CAB CAC 0.000 0.000 0
25P CONST_12 CAA CAB CAC CAD 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
25P chir_01 CAQ CAP CAR NAU positiv
25P chir_02 NAU CAQ CAT CAV 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
25P plan-1 CAD 0.020
25P plan-1 CAC 0.020
25P plan-1 CAE 0.020
25P plan-1 HAD 0.020
25P plan-1 CAB 0.020
25P plan-1 CAA 0.020
25P plan-1 CAF 0.020
25P plan-1 HAC 0.020
25P plan-1 CLAG 0.020
25P plan-1 HAA 0.020
25P plan-1 HAF 0.020
25P plan-1 OAH 0.020
25P plan-2 CAI 0.020
25P plan-2 OAH 0.020
25P plan-2 CAN 0.020
25P plan-2 CAJ 0.020
25P plan-2 CAM 0.020
25P plan-2 CAK 0.020
25P plan-2 CAL 0.020
25P plan-2 HAN 0.020
25P plan-2 HAM 0.020
25P plan-2 HAJ 0.020
25P plan-2 HAK 0.020
25P plan-2 OAO 0.020
25P plan-3 CAY 0.020
25P plan-3 CAX 0.020
25P plan-3 OBA 0.020
25P plan-3 OAZ 0.020
# ------------------------------------------------------
|
