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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
241 241 '"(2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-' non-polymer 61 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_241
#
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
241 OAF O OC -0.500 0.000 0.000 0.000
241 CAY C C 0.000 0.038 -1.041 0.692
241 OAD O OC -0.500 0.967 -1.213 1.513
241 CBJ C CH1 0.000 -1.035 -2.088 0.539
241 HBJ H H 0.000 -1.551 -2.228 1.499
241 CAC C CH3 0.000 -0.399 -3.411 0.104
241 HAC3 H H 0.000 -1.152 -4.148 -0.004
241 HAC2 H H 0.000 0.099 -3.277 -0.821
241 HAC1 H H 0.000 0.299 -3.726 0.837
241 OAW O O2 0.000 -1.976 -1.664 -0.450
241 CBD C CR6 0.000 -3.221 -2.202 -0.388
241 CAS C CR16 0.000 -4.167 -1.879 -1.350
241 HAS H H 0.000 -3.913 -1.197 -2.152
241 CAL C CR16 0.000 -3.550 -3.076 0.638
241 HAL H H 0.000 -2.812 -3.333 1.389
241 CAJ C CR16 0.000 -4.819 -3.619 0.702
241 HAJ H H 0.000 -5.077 -4.298 1.505
241 CAK C CR16 0.000 -5.759 -3.295 -0.259
241 HAK H H 0.000 -6.753 -3.723 -0.207
241 CBA C CR6 0.000 -5.433 -2.428 -1.284
241 CAU C CH2 0.000 -6.461 -2.076 -2.328
241 HAU1 H H 0.000 -7.147 -2.916 -2.460
241 HAU2 H H 0.000 -5.960 -1.865 -3.275
241 CBG C CR5 0.000 -7.233 -0.860 -1.884
241 CBB C CR5 0.000 -6.923 0.417 -2.143
241 CAB C CH3 0.000 -5.726 0.874 -2.937
241 HAB3 H H 0.000 -5.480 0.138 -3.658
241 HAB2 H H 0.000 -5.953 1.785 -3.426
241 HAB1 H H 0.000 -4.904 1.018 -2.285
241 CBH C CR56 0.000 -8.463 -0.853 -1.084
241 CAT C CR16 0.000 -9.255 -1.854 -0.521
241 HAT H H 0.000 -8.990 -2.896 -0.650
241 CBE C CR6 0.000 -10.381 -1.509 0.202
241 OAX O O2 0.000 -11.157 -2.479 0.753
241 CBL C CT 0.000 -12.306 -2.053 1.487
241 FAH F F 0.000 -12.985 -3.171 1.982
241 FAG F F 0.000 -13.155 -1.328 0.643
241 FAI F F 0.000 -11.904 -1.241 2.553
241 CAQ C CR16 0.000 -10.724 -0.170 0.366
241 HAQ H H 0.000 -11.609 0.092 0.934
241 CAR C CR16 0.000 -9.949 0.826 -0.188
241 HAR H H 0.000 -10.226 1.864 -0.055
241 CBI C CR56 0.000 -8.812 0.497 -0.917
241 NBK N NR5 0.000 -7.857 1.251 -1.576
241 CAZ C C 0.000 -7.841 2.596 -1.647
241 OAE O O 0.000 -8.487 3.167 -2.504
241 CBF C CR6 0.000 -7.043 3.376 -0.683
241 CAO C CR16 0.000 -6.936 4.763 -0.822
241 HAO H H 0.000 -7.439 5.267 -1.638
241 CAM C CR16 0.000 -6.189 5.487 0.079
241 HAM H H 0.000 -6.105 6.562 -0.028
241 CAP C CR16 0.000 -6.385 2.730 0.368
241 HAP H H 0.000 -6.461 1.655 0.475
241 CAN C CR16 0.000 -5.641 3.462 1.266
241 HAN H H 0.000 -5.133 2.962 2.081
241 CBC C CR6 0.000 -5.542 4.842 1.127
241 OAV O O2 0.000 -4.807 5.559 2.014
241 CAA C CH3 0.000 -4.748 6.974 1.813
241 HAA3 H H 0.000 -5.726 7.379 1.861
241 HAA2 H H 0.000 -4.148 7.413 2.567
241 HAA1 H H 0.000 -4.327 7.179 0.863
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
241 OAF n/a CAY START
241 CAY OAF CBJ .
241 OAD CAY . .
241 CBJ CAY OAW .
241 HBJ CBJ . .
241 CAC CBJ HAC1 .
241 HAC3 CAC . .
241 HAC2 CAC . .
241 HAC1 CAC . .
241 OAW CBJ CBD .
241 CBD OAW CAL .
241 CAS CBD HAS .
241 HAS CAS . .
241 CAL CBD CAJ .
241 HAL CAL . .
241 CAJ CAL CAK .
241 HAJ CAJ . .
241 CAK CAJ CBA .
241 HAK CAK . .
241 CBA CAK CAU .
241 CAU CBA CBG .
241 HAU1 CAU . .
241 HAU2 CAU . .
241 CBG CAU CBH .
241 CBB CBG CAB .
241 CAB CBB HAB1 .
241 HAB3 CAB . .
241 HAB2 CAB . .
241 HAB1 CAB . .
241 CBH CBG CBI .
241 CAT CBH CBE .
241 HAT CAT . .
241 CBE CAT CAQ .
241 OAX CBE CBL .
241 CBL OAX FAI .
241 FAH CBL . .
241 FAG CBL . .
241 FAI CBL . .
241 CAQ CBE CAR .
241 HAQ CAQ . .
241 CAR CAQ HAR .
241 HAR CAR . .
241 CBI CBH NBK .
241 NBK CBI CAZ .
241 CAZ NBK CBF .
241 OAE CAZ . .
241 CBF CAZ CAP .
241 CAO CBF CAM .
241 HAO CAO . .
241 CAM CAO HAM .
241 HAM CAM . .
241 CAP CBF CAN .
241 HAP CAP . .
241 CAN CAP CBC .
241 HAN CAN . .
241 CBC CAN OAV .
241 OAV CBC CAA .
241 CAA OAV HAA1 .
241 HAA3 CAA . .
241 HAA2 CAA . .
241 HAA1 CAA . END
241 CBC CAM . ADD
241 NBK CBB . ADD
241 CBI CAR . ADD
241 CBA CAS . 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
241 CAA OAV single 1.426 0.020
241 HAA1 CAA single 1.059 0.020
241 HAA2 CAA single 1.059 0.020
241 HAA3 CAA single 1.059 0.020
241 OAV CBC single 1.370 0.020
241 CBC CAN double 1.390 0.020
241 CBC CAM single 1.390 0.020
241 CAM CAO double 1.390 0.020
241 HAM CAM single 1.083 0.020
241 CAO CBF single 1.390 0.020
241 HAO CAO single 1.083 0.020
241 CAN CAP single 1.390 0.020
241 HAN CAN single 1.083 0.020
241 CAP CBF double 1.390 0.020
241 HAP CAP single 1.083 0.020
241 CBF CAZ single 1.500 0.020
241 OAE CAZ double 1.220 0.020
241 CAZ NBK single 1.365 0.020
241 NBK CBB single 1.337 0.020
241 NBK CBI single 1.337 0.020
241 CAB CBB single 1.506 0.020
241 CBB CBG double 1.490 0.020
241 HAB1 CAB single 1.059 0.020
241 HAB2 CAB single 1.059 0.020
241 HAB3 CAB single 1.059 0.020
241 CBI CBH double 1.490 0.020
241 CBI CAR single 1.390 0.020
241 CAR CAQ double 1.390 0.020
241 HAR CAR single 1.083 0.020
241 CAQ CBE single 1.390 0.020
241 HAQ CAQ single 1.083 0.020
241 CBE CAT double 1.390 0.020
241 OAX CBE single 1.370 0.020
241 CBL OAX single 1.426 0.020
241 FAG CBL single 1.320 0.020
241 FAI CBL single 1.320 0.020
241 FAH CBL single 1.320 0.020
241 CAT CBH single 1.390 0.020
241 HAT CAT single 1.083 0.020
241 CBH CBG single 1.490 0.020
241 CBG CAU single 1.510 0.020
241 CAU CBA single 1.511 0.020
241 HAU1 CAU single 1.092 0.020
241 HAU2 CAU single 1.092 0.020
241 CBA CAK double 1.390 0.020
241 CBA CAS single 1.390 0.020
241 CAS CBD double 1.390 0.020
241 HAS CAS single 1.083 0.020
241 CAK CAJ single 1.390 0.020
241 HAK CAK single 1.083 0.020
241 CAJ CAL double 1.390 0.020
241 HAJ CAJ single 1.083 0.020
241 CAL CBD single 1.390 0.020
241 HAL CAL single 1.083 0.020
241 CBD OAW single 1.370 0.020
241 OAW CBJ single 1.426 0.020
241 CAC CBJ single 1.524 0.020
241 CBJ CAY single 1.500 0.020
241 HBJ CBJ single 1.099 0.020
241 HAC1 CAC single 1.059 0.020
241 HAC2 CAC single 1.059 0.020
241 HAC3 CAC single 1.059 0.020
241 CAY OAF deloc 1.250 0.020
241 OAD CAY 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
241 OAF CAY OAD 123.000 3.000
241 OAF CAY CBJ 118.500 3.000
241 OAD CAY CBJ 118.500 3.000
241 CAY CBJ HBJ 108.810 3.000
241 CAY CBJ CAC 109.470 3.000
241 CAY CBJ OAW 109.470 3.000
241 HBJ CBJ CAC 108.340 3.000
241 HBJ CBJ OAW 109.470 3.000
241 CAC CBJ OAW 109.470 3.000
241 CBJ CAC HAC3 109.470 3.000
241 CBJ CAC HAC2 109.470 3.000
241 CBJ CAC HAC1 109.470 3.000
241 HAC3 CAC HAC2 109.470 3.000
241 HAC3 CAC HAC1 109.470 3.000
241 HAC2 CAC HAC1 109.470 3.000
241 CBJ OAW CBD 120.000 3.000
241 OAW CBD CAS 120.000 3.000
241 OAW CBD CAL 120.000 3.000
241 CAS CBD CAL 120.000 3.000
241 CBD CAS HAS 120.000 3.000
241 CBD CAS CBA 120.000 3.000
241 HAS CAS CBA 120.000 3.000
241 CBD CAL HAL 120.000 3.000
241 CBD CAL CAJ 120.000 3.000
241 HAL CAL CAJ 120.000 3.000
241 CAL CAJ HAJ 120.000 3.000
241 CAL CAJ CAK 120.000 3.000
241 HAJ CAJ CAK 120.000 3.000
241 CAJ CAK HAK 120.000 3.000
241 CAJ CAK CBA 120.000 3.000
241 HAK CAK CBA 120.000 3.000
241 CAK CBA CAU 120.000 3.000
241 CAK CBA CAS 120.000 3.000
241 CAU CBA CAS 120.000 3.000
241 CBA CAU HAU1 109.470 3.000
241 CBA CAU HAU2 109.470 3.000
241 CBA CAU CBG 109.500 3.000
241 HAU1 CAU HAU2 107.900 3.000
241 HAU1 CAU CBG 109.470 3.000
241 HAU2 CAU CBG 109.470 3.000
241 CAU CBG CBB 126.000 3.000
241 CAU CBG CBH 126.000 3.000
241 CBB CBG CBH 108.000 3.000
241 CBG CBB CAB 126.000 3.000
241 CBG CBB NBK 108.000 3.000
241 CAB CBB NBK 126.000 3.000
241 CBB CAB HAB3 109.470 3.000
241 CBB CAB HAB2 109.470 3.000
241 CBB CAB HAB1 109.470 3.000
241 HAB3 CAB HAB2 109.470 3.000
241 HAB3 CAB HAB1 109.470 3.000
241 HAB2 CAB HAB1 109.470 3.000
241 CBG CBH CAT 126.000 3.000
241 CBG CBH CBI 108.000 3.000
241 CAT CBH CBI 120.000 3.000
241 CBH CAT HAT 120.000 3.000
241 CBH CAT CBE 120.000 3.000
241 HAT CAT CBE 120.000 3.000
241 CAT CBE OAX 120.000 3.000
241 CAT CBE CAQ 120.000 3.000
241 OAX CBE CAQ 120.000 3.000
241 CBE OAX CBL 120.000 3.000
241 OAX CBL FAH 109.500 3.000
241 OAX CBL FAG 109.500 3.000
241 OAX CBL FAI 109.500 3.000
241 FAH CBL FAG 109.470 3.000
241 FAH CBL FAI 109.470 3.000
241 FAG CBL FAI 109.470 3.000
241 CBE CAQ HAQ 120.000 3.000
241 CBE CAQ CAR 120.000 3.000
241 HAQ CAQ CAR 120.000 3.000
241 CAQ CAR HAR 120.000 3.000
241 CAQ CAR CBI 120.000 3.000
241 HAR CAR CBI 120.000 3.000
241 CBH CBI NBK 108.000 3.000
241 CBH CBI CAR 120.000 3.000
241 NBK CBI CAR 132.000 3.000
241 CBI NBK CAZ 108.000 3.000
241 CBI NBK CBB 108.000 3.000
241 CAZ NBK CBB 108.000 3.000
241 NBK CAZ OAE 120.000 3.000
241 NBK CAZ CBF 120.000 3.000
241 OAE CAZ CBF 120.500 3.000
241 CAZ CBF CAO 120.000 3.000
241 CAZ CBF CAP 120.000 3.000
241 CAO CBF CAP 120.000 3.000
241 CBF CAO HAO 120.000 3.000
241 CBF CAO CAM 120.000 3.000
241 HAO CAO CAM 120.000 3.000
241 CAO CAM HAM 120.000 3.000
241 CAO CAM CBC 120.000 3.000
241 HAM CAM CBC 120.000 3.000
241 CBF CAP HAP 120.000 3.000
241 CBF CAP CAN 120.000 3.000
241 HAP CAP CAN 120.000 3.000
241 CAP CAN HAN 120.000 3.000
241 CAP CAN CBC 120.000 3.000
241 HAN CAN CBC 120.000 3.000
241 CAN CBC OAV 120.000 3.000
241 CAN CBC CAM 120.000 3.000
241 OAV CBC CAM 120.000 3.000
241 CBC OAV CAA 120.000 3.000
241 OAV CAA HAA3 109.470 3.000
241 OAV CAA HAA2 109.470 3.000
241 OAV CAA HAA1 109.470 3.000
241 HAA3 CAA HAA2 109.470 3.000
241 HAA3 CAA HAA1 109.470 3.000
241 HAA2 CAA HAA1 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
241 var_1 OAF CAY CBJ OAW -0.003 20.000 3
241 var_2 CAY CBJ CAC HAC1 60.022 20.000 3
241 var_3 CAY CBJ OAW CBD -156.827 20.000 1
241 var_4 CBJ OAW CBD CAL 2.749 20.000 1
241 CONST_1 OAW CBD CAS CBA 180.000 0.000 0
241 CONST_2 OAW CBD CAL CAJ 180.000 0.000 0
241 CONST_3 CBD CAL CAJ CAK 0.000 0.000 0
241 CONST_4 CAL CAJ CAK CBA 0.000 0.000 0
241 CONST_5 CAJ CAK CBA CAU 180.000 0.000 0
241 CONST_6 CAK CBA CAS CBD 0.000 0.000 0
241 var_5 CAK CBA CAU CBG 90.023 20.000 2
241 var_6 CBA CAU CBG CBH -89.785 20.000 2
241 CONST_7 CAU CBG CBB CAB 0.000 0.000 0
241 var_7 CBG CBB CAB HAB1 -89.933 20.000 1
241 CONST_8 CAU CBG CBH CBI 180.000 0.000 0
241 CONST_9 CBG CBH CAT CBE 180.000 0.000 0
241 CONST_10 CBH CAT CBE CAQ 0.000 0.000 0
241 var_8 CAT CBE OAX CBL -179.993 20.000 1
241 var_9 CBE OAX CBL FAI -59.923 20.000 1
241 CONST_11 CAT CBE CAQ CAR 0.000 0.000 0
241 CONST_12 CBE CAQ CAR CBI 0.000 0.000 0
241 CONST_13 CBG CBH CBI NBK 0.000 0.000 0
241 CONST_14 CBH CBI CAR CAQ 0.000 0.000 0
241 CONST_15 CBH CBI NBK CAZ 180.000 0.000 0
241 CONST_16 CBI NBK CBB CBG 0.000 0.000 0
241 var_10 CBI NBK CAZ CBF 95.045 20.000 1
241 var_11 NBK CAZ CBF CAP -4.998 20.000 1
241 CONST_17 CAZ CBF CAO CAM 180.000 0.000 0
241 CONST_18 CBF CAO CAM CBC 0.000 0.000 0
241 CONST_19 CAZ CBF CAP CAN 180.000 0.000 0
241 CONST_20 CBF CAP CAN CBC 0.000 0.000 0
241 CONST_21 CAP CAN CBC OAV 180.000 0.000 0
241 CONST_22 CAN CBC CAM CAO 0.000 0.000 0
241 var_12 CAN CBC OAV CAA -179.960 20.000 1
241 var_13 CBC OAV CAA HAA1 -60.030 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
241 chir_01 CBL OAX FAI FAG negativ
241 chir_02 CBJ OAW CAC CAY 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
241 plan-1 CBC 0.020
241 plan-1 OAV 0.020
241 plan-1 CAM 0.020
241 plan-1 CAN 0.020
241 plan-1 CAO 0.020
241 plan-1 CAP 0.020
241 plan-1 CBF 0.020
241 plan-1 HAM 0.020
241 plan-1 HAO 0.020
241 plan-1 HAN 0.020
241 plan-1 HAP 0.020
241 plan-1 CAZ 0.020
241 plan-2 CAZ 0.020
241 plan-2 CBF 0.020
241 plan-2 OAE 0.020
241 plan-2 NBK 0.020
241 plan-3 NBK 0.020
241 plan-3 CAZ 0.020
241 plan-3 CBB 0.020
241 plan-3 CBI 0.020
241 plan-3 CBG 0.020
241 plan-3 CAB 0.020
241 plan-3 CAR 0.020
241 plan-3 CBH 0.020
241 plan-3 CAQ 0.020
241 plan-3 CBE 0.020
241 plan-3 CAT 0.020
241 plan-3 HAR 0.020
241 plan-3 HAQ 0.020
241 plan-3 OAX 0.020
241 plan-3 HAT 0.020
241 plan-3 CAU 0.020
241 plan-4 CBA 0.020
241 plan-4 CAU 0.020
241 plan-4 CAS 0.020
241 plan-4 CAK 0.020
241 plan-4 CAJ 0.020
241 plan-4 CAL 0.020
241 plan-4 CBD 0.020
241 plan-4 HAS 0.020
241 plan-4 HAK 0.020
241 plan-4 HAJ 0.020
241 plan-4 HAL 0.020
241 plan-4 OAW 0.020
241 plan-5 CAY 0.020
241 plan-5 CBJ 0.020
241 plan-5 OAD 0.020
241 plan-5 OAF 0.020
# ------------------------------------------------------
|
