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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
PHX PHX '4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4' non-polymer 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHX
#
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
PHX OAP O OC -0.500 0.000 0.000 0.000
PHX CAK C C 0.000 -1.144 -0.202 -0.464
PHX OAL O OC -0.500 -1.410 -1.003 -1.388
PHX CAJ C C1 0.000 -2.104 0.654 0.257
PHX HAJ H H 0.000 -1.761 1.310 1.039
PHX CAI C C1 0.000 -3.405 0.615 -0.064
PHX HAI H H 0.000 -3.720 -0.057 -0.845
PHX CAH C CH2 0.000 -4.440 1.457 0.609
PHX HAH1 H H 0.000 -4.931 2.093 -0.130
PHX HAH2 H H 0.000 -3.964 2.082 1.368
PHX NAG N NH1 0.000 -5.415 0.604 1.232
PHX HAG H H 0.000 -5.281 -0.397 1.185
PHX CAF C C1 0.000 -6.488 1.074 1.869
PHX HC1 H H 0.000 -6.632 2.141 1.918
PHX CAE C CR5 0.000 -7.392 0.281 2.448
PHX NAD N NRD5 0.000 -7.379 -1.084 2.488
PHX CAT C CR5 0.000 -8.580 0.811 3.152
PHX OAU O O -0.500 -8.935 1.997 3.326
PHX OAS O O2 -0.500 -9.157 -0.229 3.540
PHX CAO C CR5 0.000 -8.452 -1.368 3.152
PHX CAN C CR6 0.000 -8.972 -2.664 3.513
PHX CAC C CR16 0.000 -8.291 -3.830 3.139
PHX HAC H H 0.000 -7.369 -3.757 2.574
PHX CAR C CR16 0.000 -10.162 -2.774 4.242
PHX HAR H H 0.000 -10.697 -1.880 4.537
PHX CAQ C CR16 0.000 -10.664 -4.028 4.592
PHX HAQ H H 0.000 -11.585 -4.105 5.156
PHX CAM C CR16 0.000 -9.979 -5.183 4.215
PHX HAM H H 0.000 -10.369 -6.156 4.486
PHX CAB C CR16 0.000 -8.792 -5.084 3.488
PHX HAB H H 0.000 -8.261 -5.981 3.195
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
PHX OAP n/a CAK START
PHX CAK OAP CAJ .
PHX OAL CAK . .
PHX CAJ CAK CAI .
PHX HAJ CAJ . .
PHX CAI CAJ CAH .
PHX HAI CAI . .
PHX CAH CAI NAG .
PHX HAH1 CAH . .
PHX HAH2 CAH . .
PHX NAG CAH CAF .
PHX HAG NAG . .
PHX CAF NAG CAE .
PHX HC1 CAF . .
PHX CAE CAF CAT .
PHX NAD CAE . .
PHX CAT CAE OAS .
PHX OAU CAT . .
PHX OAS CAT CAO .
PHX CAO OAS CAN .
PHX CAN CAO CAR .
PHX CAC CAN HAC .
PHX HAC CAC . .
PHX CAR CAN CAQ .
PHX HAR CAR . .
PHX CAQ CAR CAM .
PHX HAQ CAQ . .
PHX CAM CAQ CAB .
PHX HAM CAM . .
PHX CAB CAM HAB .
PHX HAB CAB . END
PHX CAC CAB . ADD
PHX CAO NAD . 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
PHX CAC CAB double 1.390 0.020
PHX CAC CAN single 1.390 0.020
PHX HAC CAC single 1.083 0.020
PHX CAB CAM single 1.390 0.020
PHX HAB CAB single 1.083 0.020
PHX CAM CAQ double 1.390 0.020
PHX HAM CAM single 1.083 0.020
PHX CAQ CAR single 1.390 0.020
PHX HAQ CAQ single 1.083 0.020
PHX CAR CAN double 1.390 0.020
PHX HAR CAR single 1.083 0.020
PHX CAN CAO single 1.490 0.020
PHX CAO NAD double 1.350 0.020
PHX CAO OAS single 1.370 0.020
PHX NAD CAE single 1.350 0.020
PHX OAS CAT deloc 1.370 0.020
PHX OAU CAT deloc 1.285 0.020
PHX CAT CAE single 1.490 0.020
PHX CAE CAF double 1.483 0.020
PHX CAF NAG single 1.330 0.020
PHX NAG CAH single 1.450 0.020
PHX HAG NAG single 1.010 0.020
PHX CAH CAI single 1.510 0.020
PHX HAH1 CAH single 1.092 0.020
PHX HAH2 CAH single 1.092 0.020
PHX CAI CAJ double 1.330 0.020
PHX HAI CAI single 1.077 0.020
PHX CAJ CAK single 1.475 0.020
PHX HAJ CAJ single 1.077 0.020
PHX OAL CAK deloc 1.250 0.020
PHX CAK OAP deloc 1.250 0.020
PHX HC1 CAF single 1.077 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
PHX OAP CAK OAL 123.000 3.000
PHX OAP CAK CAJ 120.000 3.000
PHX OAL CAK CAJ 120.000 3.000
PHX CAK CAJ HAJ 120.000 3.000
PHX CAK CAJ CAI 120.000 3.000
PHX HAJ CAJ CAI 120.000 3.000
PHX CAJ CAI HAI 120.000 3.000
PHX CAJ CAI CAH 120.000 3.000
PHX HAI CAI CAH 120.000 3.000
PHX CAI CAH HAH1 109.470 3.000
PHX CAI CAH HAH2 109.470 3.000
PHX CAI CAH NAG 111.600 3.000
PHX HAH1 CAH HAH2 107.900 3.000
PHX HAH1 CAH NAG 109.470 3.000
PHX HAH2 CAH NAG 109.470 3.000
PHX CAH NAG HAG 118.500 3.000
PHX CAH NAG CAF 120.000 3.000
PHX HAG NAG CAF 120.000 3.000
PHX NAG CAF HC1 120.000 3.000
PHX NAG CAF CAE 120.000 3.000
PHX HC1 CAF CAE 120.000 3.000
PHX CAF CAE NAD 108.000 3.000
PHX CAF CAE CAT 117.000 3.000
PHX NAD CAE CAT 108.000 3.000
PHX CAE NAD CAO 108.000 3.000
PHX CAE CAT OAU 108.000 3.000
PHX CAE CAT OAS 108.000 3.000
PHX OAU CAT OAS 108.000 3.000
PHX CAT OAS CAO 108.000 3.000
PHX OAS CAO CAN 126.000 3.000
PHX OAS CAO NAD 108.000 3.000
PHX CAN CAO NAD 126.000 3.000
PHX CAO CAN CAC 120.000 3.000
PHX CAO CAN CAR 120.000 3.000
PHX CAC CAN CAR 120.000 3.000
PHX CAN CAC HAC 120.000 3.000
PHX CAN CAC CAB 120.000 3.000
PHX HAC CAC CAB 120.000 3.000
PHX CAN CAR HAR 120.000 3.000
PHX CAN CAR CAQ 120.000 3.000
PHX HAR CAR CAQ 120.000 3.000
PHX CAR CAQ HAQ 120.000 3.000
PHX CAR CAQ CAM 120.000 3.000
PHX HAQ CAQ CAM 120.000 3.000
PHX CAQ CAM HAM 120.000 3.000
PHX CAQ CAM CAB 120.000 3.000
PHX HAM CAM CAB 120.000 3.000
PHX CAM CAB HAB 120.000 3.000
PHX CAM CAB CAC 120.000 3.000
PHX HAB CAB CAC 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
PHX var_1 OAP CAK CAJ CAI -179.963 20.000 1
PHX CONST_1 CAK CAJ CAI CAH -179.517 0.000 0
PHX var_2 CAJ CAI CAH NAG -119.686 20.000 1
PHX var_3 CAI CAH NAG CAF -177.463 20.000 3
PHX var_4 CAH NAG CAF CAE -179.931 20.000 1
PHX CONST_2 NAG CAF CAE CAT -179.962 0.000 0
PHX CONST_3 CAF CAE NAD CAO 180.000 0.000 0
PHX CONST_4 CAF CAE CAT OAS 180.000 0.000 0
PHX CONST_5 CAE CAT OAS CAO 0.000 0.000 0
PHX CONST_6 CAT OAS CAO CAN 180.000 0.000 0
PHX CONST_7 OAS CAO NAD CAE 0.000 0.000 0
PHX var_5 OAS CAO CAN CAR -0.135 20.000 1
PHX CONST_8 CAO CAN CAC CAB 180.000 0.000 0
PHX CONST_9 CAN CAC CAB CAM 0.000 0.000 0
PHX CONST_10 CAO CAN CAR CAQ 180.000 0.000 0
PHX CONST_11 CAN CAR CAQ CAM 0.000 0.000 0
PHX CONST_12 CAR CAQ CAM CAB 0.000 0.000 0
PHX CONST_13 CAQ CAM CAB CAC 0.000 0.000 0
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
PHX plan-1 CAC 0.020
PHX plan-1 CAB 0.020
PHX plan-1 CAN 0.020
PHX plan-1 HAC 0.020
PHX plan-1 CAM 0.020
PHX plan-1 CAQ 0.020
PHX plan-1 CAR 0.020
PHX plan-1 HAB 0.020
PHX plan-1 HAM 0.020
PHX plan-1 HAQ 0.020
PHX plan-1 HAR 0.020
PHX plan-1 CAO 0.020
PHX plan-2 CAO 0.020
PHX plan-2 CAN 0.020
PHX plan-2 NAD 0.020
PHX plan-2 OAS 0.020
PHX plan-2 CAT 0.020
PHX plan-2 CAE 0.020
PHX plan-2 OAU 0.020
PHX plan-2 CAF 0.020
PHX plan-2 NAG 0.020
PHX plan-2 HC1 0.020
PHX plan-2 HAG 0.020
PHX plan-3 NAG 0.020
PHX plan-3 CAF 0.020
PHX plan-3 CAH 0.020
PHX plan-3 HAG 0.020
PHX plan-3 HC1 0.020
PHX plan-4 CAI 0.020
PHX plan-4 CAH 0.020
PHX plan-4 CAJ 0.020
PHX plan-4 HAI 0.020
PHX plan-4 CAK 0.020
PHX plan-4 HAJ 0.020
PHX plan-5 CAK 0.020
PHX plan-5 CAJ 0.020
PHX plan-5 OAL 0.020
PHX plan-5 OAP 0.020
PHX plan-5 HAJ 0.020
# ------------------------------------------------------
|
