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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
WPF WPF '3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHY' non-polymer 51 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WPF
#
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
WPF CL1 CL CL 0.000 0.000 0.000 0.000
WPF CAI C CR6 0.000 -1.578 -0.606 0.394
WPF CAS C CR16 0.000 -1.732 -1.506 1.434
WPF HAS H H 0.000 -0.866 -1.829 2.000
WPF CAT C CR16 0.000 -2.983 -1.994 1.754
WPF HAT H H 0.000 -3.100 -2.698 2.568
WPF CAJ C CR16 0.000 -2.680 -0.187 -0.335
WPF HAJ H H 0.000 -2.556 0.517 -1.148
WPF CAK C CR66 0.000 -3.932 -0.667 -0.023
WPF CAU C CR66 0.000 -4.096 -1.576 1.024
WPF NAV N NRD6 0.000 -5.344 -2.052 1.329
WPF CAW C CR6 0.000 -6.337 -1.916 0.499
WPF CAX C CH3 0.000 -7.696 -2.452 0.865
WPF HAX3 H H 0.000 -7.785 -2.501 1.920
WPF HAX2 H H 0.000 -8.445 -1.811 0.478
WPF HAX1 H H 0.000 -7.816 -3.421 0.456
WPF CAL C CH1 0.000 -5.143 -0.224 -0.802
WPF HAL H H 0.000 -4.870 -0.064 -1.855
WPF CAF C CR6 0.000 -5.685 1.052 -0.214
WPF CAE C CR16 0.000 -6.452 1.013 0.935
WPF HAE H H 0.000 -6.666 0.064 1.411
WPF CAB C CR16 0.000 -6.947 2.185 1.477
WPF HAB H H 0.000 -7.543 2.155 2.380
WPF CAC C CR6 0.000 -6.680 3.395 0.864
WPF CAA C CH3 0.000 -7.222 4.673 1.453
WPF HAA3 H H 0.000 -7.307 4.569 2.503
WPF HAA2 H H 0.000 -6.564 5.472 1.229
WPF HAA1 H H 0.000 -8.176 4.875 1.040
WPF CAD C CR16 0.000 -5.917 3.434 -0.288
WPF HAD H H 0.000 -5.709 4.382 -0.768
WPF CAG C CR16 0.000 -5.420 2.263 -0.827
WPF HAG H H 0.000 -4.823 2.293 -1.730
WPF NAM N NR6 0.000 -6.155 -1.288 -0.706
WPF CAN C CH2 0.000 -6.950 -1.672 -1.875
WPF HAN1 H H 0.000 -7.016 -0.826 -2.563
WPF HAN2 H H 0.000 -7.954 -1.957 -1.554
WPF CAO C CH2 0.000 -6.282 -2.855 -2.579
WPF HAO1 H H 0.000 -6.225 -3.702 -1.892
WPF HAO2 H H 0.000 -5.274 -2.571 -2.890
WPF CAP C CH2 0.000 -7.105 -3.247 -3.808
WPF HAP1 H H 0.000 -7.162 -2.399 -4.493
WPF HAP2 H H 0.000 -8.112 -3.530 -3.495
WPF NAQ N NT 0.000 -6.463 -4.383 -4.485
WPF CAY C CH3 0.000 -5.162 -3.996 -5.044
WPF HAY3 H H 0.000 -4.552 -3.598 -4.275
WPF HAY2 H H 0.000 -4.690 -4.846 -5.464
WPF HAY1 H H 0.000 -5.304 -3.264 -5.796
WPF CAR C CH3 0.000 -7.340 -4.940 -5.523
WPF HAR3 H H 0.000 -8.243 -5.274 -5.081
WPF HAR2 H H 0.000 -7.555 -4.193 -6.242
WPF HAR1 H H 0.000 -6.855 -5.755 -5.995
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
WPF CL1 n/a CAI START
WPF CAI CL1 CAJ .
WPF CAS CAI CAT .
WPF HAS CAS . .
WPF CAT CAS HAT .
WPF HAT CAT . .
WPF CAJ CAI CAK .
WPF HAJ CAJ . .
WPF CAK CAJ CAL .
WPF CAU CAK NAV .
WPF NAV CAU CAW .
WPF CAW NAV CAX .
WPF CAX CAW HAX1 .
WPF HAX3 CAX . .
WPF HAX2 CAX . .
WPF HAX1 CAX . .
WPF CAL CAK NAM .
WPF HAL CAL . .
WPF CAF CAL CAE .
WPF CAE CAF CAB .
WPF HAE CAE . .
WPF CAB CAE CAC .
WPF HAB CAB . .
WPF CAC CAB CAD .
WPF CAA CAC HAA1 .
WPF HAA3 CAA . .
WPF HAA2 CAA . .
WPF HAA1 CAA . .
WPF CAD CAC CAG .
WPF HAD CAD . .
WPF CAG CAD HAG .
WPF HAG CAG . .
WPF NAM CAL CAN .
WPF CAN NAM CAO .
WPF HAN1 CAN . .
WPF HAN2 CAN . .
WPF CAO CAN CAP .
WPF HAO1 CAO . .
WPF HAO2 CAO . .
WPF CAP CAO NAQ .
WPF HAP1 CAP . .
WPF HAP2 CAP . .
WPF NAQ CAP CAR .
WPF CAY NAQ HAY1 .
WPF HAY3 CAY . .
WPF HAY2 CAY . .
WPF HAY1 CAY . .
WPF CAR NAQ HAR1 .
WPF HAR3 CAR . .
WPF HAR2 CAR . .
WPF HAR1 CAR . END
WPF NAM CAW . ADD
WPF CAU CAT . ADD
WPF CAF CAG . 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
WPF CAR NAQ single 1.469 0.020
WPF CAY NAQ single 1.469 0.020
WPF NAQ CAP single 1.469 0.020
WPF CAP CAO single 1.524 0.020
WPF CAO CAN single 1.524 0.020
WPF CAN NAM single 1.465 0.020
WPF NAM CAW single 1.410 0.020
WPF NAM CAL single 1.465 0.020
WPF CAX CAW single 1.506 0.020
WPF CAW NAV double 1.350 0.020
WPF NAV CAU single 1.350 0.020
WPF CAU CAT single 1.390 0.020
WPF CAU CAK double 1.490 0.020
WPF CAT CAS double 1.390 0.020
WPF CAS CAI single 1.390 0.020
WPF CAI CL1 single 1.795 0.020
WPF CAJ CAI double 1.390 0.020
WPF CAK CAJ single 1.390 0.020
WPF CAL CAK single 1.460 0.020
WPF CAF CAL single 1.480 0.020
WPF CAF CAG single 1.390 0.020
WPF CAE CAF double 1.390 0.020
WPF CAG CAD double 1.390 0.020
WPF CAD CAC single 1.390 0.020
WPF CAA CAC single 1.506 0.020
WPF CAC CAB double 1.390 0.020
WPF CAB CAE single 1.390 0.020
WPF HAR1 CAR single 1.059 0.020
WPF HAR2 CAR single 1.059 0.020
WPF HAR3 CAR single 1.059 0.020
WPF HAY1 CAY single 1.059 0.020
WPF HAY2 CAY single 1.059 0.020
WPF HAY3 CAY single 1.059 0.020
WPF HAP1 CAP single 1.092 0.020
WPF HAP2 CAP single 1.092 0.020
WPF HAO1 CAO single 1.092 0.020
WPF HAO2 CAO single 1.092 0.020
WPF HAN1 CAN single 1.092 0.020
WPF HAN2 CAN single 1.092 0.020
WPF HAL CAL single 1.099 0.020
WPF HAX1 CAX single 1.059 0.020
WPF HAX2 CAX single 1.059 0.020
WPF HAX3 CAX single 1.059 0.020
WPF HAT CAT single 1.083 0.020
WPF HAS CAS single 1.083 0.020
WPF HAJ CAJ single 1.083 0.020
WPF HAG CAG single 1.083 0.020
WPF HAE CAE single 1.083 0.020
WPF HAD CAD single 1.083 0.020
WPF HAA1 CAA single 1.059 0.020
WPF HAA2 CAA single 1.059 0.020
WPF HAA3 CAA single 1.059 0.020
WPF HAB CAB single 1.083 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
WPF CL1 CAI CAS 120.000 3.000
WPF CL1 CAI CAJ 120.000 3.000
WPF CAS CAI CAJ 120.000 3.000
WPF CAI CAS HAS 120.000 3.000
WPF CAI CAS CAT 120.000 3.000
WPF HAS CAS CAT 120.000 3.000
WPF CAS CAT HAT 120.000 3.000
WPF CAS CAT CAU 120.000 3.000
WPF HAT CAT CAU 120.000 3.000
WPF CAI CAJ HAJ 120.000 3.000
WPF CAI CAJ CAK 120.000 3.000
WPF HAJ CAJ CAK 120.000 3.000
WPF CAJ CAK CAU 120.000 3.000
WPF CAJ CAK CAL 120.000 3.000
WPF CAU CAK CAL 120.000 3.000
WPF CAK CAU NAV 120.000 3.000
WPF CAK CAU CAT 120.000 3.000
WPF NAV CAU CAT 120.000 3.000
WPF CAU NAV CAW 120.000 3.000
WPF NAV CAW CAX 120.000 3.000
WPF NAV CAW NAM 120.000 3.000
WPF CAX CAW NAM 120.000 3.000
WPF CAW CAX HAX3 109.470 3.000
WPF CAW CAX HAX2 109.470 3.000
WPF CAW CAX HAX1 109.470 3.000
WPF HAX3 CAX HAX2 109.470 3.000
WPF HAX3 CAX HAX1 109.470 3.000
WPF HAX2 CAX HAX1 109.470 3.000
WPF CAK CAL HAL 109.500 3.000
WPF CAK CAL CAF 109.500 3.000
WPF CAK CAL NAM 109.500 3.000
WPF HAL CAL CAF 109.470 3.000
WPF HAL CAL NAM 109.470 3.000
WPF CAF CAL NAM 109.500 3.000
WPF CAL CAF CAE 120.000 3.000
WPF CAL CAF CAG 120.000 3.000
WPF CAE CAF CAG 120.000 3.000
WPF CAF CAE HAE 120.000 3.000
WPF CAF CAE CAB 120.000 3.000
WPF HAE CAE CAB 120.000 3.000
WPF CAE CAB HAB 120.000 3.000
WPF CAE CAB CAC 120.000 3.000
WPF HAB CAB CAC 120.000 3.000
WPF CAB CAC CAA 120.000 3.000
WPF CAB CAC CAD 120.000 3.000
WPF CAA CAC CAD 120.000 3.000
WPF CAC CAA HAA3 109.470 3.000
WPF CAC CAA HAA2 109.470 3.000
WPF CAC CAA HAA1 109.470 3.000
WPF HAA3 CAA HAA2 109.470 3.000
WPF HAA3 CAA HAA1 109.470 3.000
WPF HAA2 CAA HAA1 109.470 3.000
WPF CAC CAD HAD 120.000 3.000
WPF CAC CAD CAG 120.000 3.000
WPF HAD CAD CAG 120.000 3.000
WPF CAD CAG HAG 120.000 3.000
WPF CAD CAG CAF 120.000 3.000
WPF HAG CAG CAF 120.000 3.000
WPF CAL NAM CAN 120.000 3.000
WPF CAL NAM CAW 120.000 3.000
WPF CAN NAM CAW 120.000 3.000
WPF NAM CAN HAN1 109.470 3.000
WPF NAM CAN HAN2 109.470 3.000
WPF NAM CAN CAO 109.470 3.000
WPF HAN1 CAN HAN2 107.900 3.000
WPF HAN1 CAN CAO 109.470 3.000
WPF HAN2 CAN CAO 109.470 3.000
WPF CAN CAO HAO1 109.470 3.000
WPF CAN CAO HAO2 109.470 3.000
WPF CAN CAO CAP 111.000 3.000
WPF HAO1 CAO HAO2 107.900 3.000
WPF HAO1 CAO CAP 109.470 3.000
WPF HAO2 CAO CAP 109.470 3.000
WPF CAO CAP HAP1 109.470 3.000
WPF CAO CAP HAP2 109.470 3.000
WPF CAO CAP NAQ 109.470 3.000
WPF HAP1 CAP HAP2 107.900 3.000
WPF HAP1 CAP NAQ 109.470 3.000
WPF HAP2 CAP NAQ 109.470 3.000
WPF CAP NAQ CAY 109.470 3.000
WPF CAP NAQ CAR 109.470 3.000
WPF CAY NAQ CAR 109.470 3.000
WPF NAQ CAY HAY3 109.470 3.000
WPF NAQ CAY HAY2 109.470 3.000
WPF NAQ CAY HAY1 109.470 3.000
WPF HAY3 CAY HAY2 109.470 3.000
WPF HAY3 CAY HAY1 109.470 3.000
WPF HAY2 CAY HAY1 109.470 3.000
WPF NAQ CAR HAR3 109.470 3.000
WPF NAQ CAR HAR2 109.470 3.000
WPF NAQ CAR HAR1 109.470 3.000
WPF HAR3 CAR HAR2 109.470 3.000
WPF HAR3 CAR HAR1 109.470 3.000
WPF HAR2 CAR HAR1 109.470 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
WPF CONST_1 CL1 CAI CAS CAT 180.000 0.000 0
WPF CONST_2 CAI CAS CAT CAU 0.000 0.000 0
WPF CONST_3 CL1 CAI CAJ CAK 180.000 0.000 0
WPF CONST_4 CAI CAJ CAK CAL 180.000 0.000 0
WPF CONST_5 CAJ CAK CAU NAV 180.000 0.000 0
WPF CONST_6 CAK CAU CAT CAS 0.000 0.000 0
WPF CONST_7 CAK CAU NAV CAW 30.000 0.000 0
WPF CONST_8 CAU NAV CAW CAX 180.000 0.000 0
WPF var_1 NAV CAW CAX HAX1 -94.994 20.000 1
WPF CONST_9 CAJ CAK CAL NAM 150.000 0.000 0
WPF var_2 CAK CAL CAF CAE -78.674 20.000 1
WPF CONST_10 CAL CAF CAG CAD 180.000 0.000 0
WPF CONST_11 CAL CAF CAE CAB 180.000 0.000 0
WPF CONST_12 CAF CAE CAB CAC 0.000 0.000 0
WPF CONST_13 CAE CAB CAC CAD 0.000 0.000 0
WPF var_3 CAB CAC CAA HAA1 -89.989 20.000 1
WPF CONST_14 CAB CAC CAD CAG 0.000 0.000 0
WPF CONST_15 CAC CAD CAG CAF 0.000 0.000 0
WPF CONST_16 CAK CAL NAM CAN -150.000 0.000 0
WPF CONST_17 CAL NAM CAW NAV -30.000 0.000 0
WPF var_4 CAL NAM CAN CAO 94.138 20.000 1
WPF var_5 NAM CAN CAO CAP -179.457 20.000 3
WPF var_6 CAN CAO CAP NAQ 179.981 20.000 3
WPF var_7 CAO CAP NAQ CAR 169.945 20.000 1
WPF var_8 CAP NAQ CAY HAY1 -64.025 20.000 1
WPF var_9 CAP NAQ CAR HAR1 179.960 20.000 1
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
WPF chir_01 NAQ CAR CAY CAP negativ
WPF chir_02 CAL NAM CAK CAF 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
WPF plan-1 NAM 0.020
WPF plan-1 CAN 0.020
WPF plan-1 CAW 0.020
WPF plan-1 CAL 0.020
WPF plan-1 NAV 0.020
WPF plan-1 CAX 0.020
WPF plan-1 CAU 0.020
WPF plan-1 CAT 0.020
WPF plan-1 CAK 0.020
WPF plan-1 CAS 0.020
WPF plan-1 CAI 0.020
WPF plan-1 CAJ 0.020
WPF plan-1 HAT 0.020
WPF plan-1 HAS 0.020
WPF plan-1 CL1 0.020
WPF plan-1 HAJ 0.020
WPF plan-2 CAF 0.020
WPF plan-2 CAL 0.020
WPF plan-2 CAG 0.020
WPF plan-2 CAE 0.020
WPF plan-2 CAD 0.020
WPF plan-2 CAC 0.020
WPF plan-2 CAB 0.020
WPF plan-2 HAG 0.020
WPF plan-2 HAD 0.020
WPF plan-2 CAA 0.020
WPF plan-2 HAB 0.020
WPF plan-2 HAE 0.020
# ------------------------------------------------------
|
