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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
240 240 '"(2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-' non-polymer 61 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_240
#
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
240 OAE O O 0.000 0.000 0.000 0.000
240 CAZ C C 0.000 -1.133 -0.190 0.397
240 CBD C CR6 0.000 -1.399 -0.293 1.843
240 CAP C CR16 0.000 -0.340 -0.289 2.754
240 HAP H H 0.000 0.680 -0.211 2.399
240 CAL C CR16 0.000 -0.593 -0.387 4.104
240 HAL H H 0.000 0.228 -0.385 4.810
240 CBB C CR6 0.000 -1.902 -0.486 4.561
240 OAV O O2 0.000 -2.148 -0.581 5.892
240 CAA C CH3 0.000 -1.015 -0.565 6.764
240 HAA3 H H 0.000 -0.380 -1.380 6.533
240 HAA2 H H 0.000 -0.484 0.343 6.637
240 HAA1 H H 0.000 -1.341 -0.645 7.769
240 CAM C CR16 0.000 -2.959 -0.497 3.659
240 HAM H H 0.000 -3.977 -0.580 4.019
240 CAQ C CR16 0.000 -2.714 -0.400 2.307
240 HAQ H H 0.000 -3.538 -0.407 1.605
240 NBK N NR5 0.000 -2.145 -0.306 -0.485
240 CBA C CR5 0.000 -2.638 -1.493 -0.972
240 CAB C CH3 0.000 -2.127 -2.860 -0.598
240 HAB3 H H 0.000 -1.749 -2.838 0.391
240 HAB2 H H 0.000 -2.918 -3.562 -0.658
240 HAB1 H H 0.000 -1.354 -3.143 -1.265
240 CBI C CR56 0.000 -2.843 0.752 -1.042
240 CAS C CR16 0.000 -2.755 2.131 -0.901
240 HAS H H 0.000 -2.016 2.562 -0.237
240 CAR C CR16 0.000 -3.608 2.952 -1.607
240 HAR H H 0.000 -3.535 4.026 -1.495
240 CBC C CR6 0.000 -4.563 2.410 -2.463
240 OAX O O2 0.000 -5.397 3.234 -3.154
240 CBL C CT 0.000 -5.238 4.639 -2.949
240 FAH F F 0.000 -3.944 5.020 -3.321
240 FAI F F 0.000 -5.443 4.940 -1.599
240 FAG F F 0.000 -6.169 5.332 -3.729
240 CAT C CR16 0.000 -4.666 1.042 -2.616
240 HAT H H 0.000 -5.409 0.622 -3.283
240 CBH C CR56 0.000 -3.806 0.202 -1.906
240 CBG C CR5 0.000 -3.641 -1.253 -1.828
240 CAU C CH2 0.000 -4.444 -2.285 -2.577
240 HAU1 H H 0.000 -3.822 -3.163 -2.765
240 HAU2 H H 0.000 -4.778 -1.866 -3.528
240 CBE C CR6 0.000 -5.642 -2.684 -1.753
240 CAN C CR16 0.000 -5.579 -3.796 -0.935
240 HAN H H 0.000 -4.668 -4.377 -0.881
240 CAJ C CR16 0.000 -6.680 -4.166 -0.184
240 HAJ H H 0.000 -6.631 -5.041 0.452
240 CAK C CR16 0.000 -7.843 -3.420 -0.245
240 HAK H H 0.000 -8.704 -3.712 0.344
240 CAO C CR16 0.000 -7.908 -2.304 -1.055
240 HAO H H 0.000 -8.819 -1.720 -1.101
240 CBF C CR6 0.000 -6.805 -1.931 -1.811
240 OAW O O2 0.000 -6.867 -0.833 -2.608
240 CBJ C CH1 0.000 -8.133 -0.181 -2.718
240 HBJ H H 0.000 -8.935 -0.932 -2.690
240 CAC C CH3 0.000 -8.307 0.795 -1.554
240 HAC3 H H 0.000 -8.262 0.264 -0.637
240 HAC2 H H 0.000 -7.534 1.519 -1.580
240 HAC1 H H 0.000 -9.246 1.279 -1.634
240 CAY C C 0.000 -8.199 0.575 -4.020
240 OAD O OC -0.500 -9.259 1.144 -4.362
240 OAF O OC -0.500 -7.192 0.634 -4.760
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
240 OAE n/a CAZ START
240 CAZ OAE NBK .
240 CBD CAZ CAP .
240 CAP CBD CAL .
240 HAP CAP . .
240 CAL CAP CBB .
240 HAL CAL . .
240 CBB CAL CAM .
240 OAV CBB CAA .
240 CAA OAV HAA1 .
240 HAA3 CAA . .
240 HAA2 CAA . .
240 HAA1 CAA . .
240 CAM CBB CAQ .
240 HAM CAM . .
240 CAQ CAM HAQ .
240 HAQ CAQ . .
240 NBK CAZ CBI .
240 CBA NBK CAB .
240 CAB CBA HAB1 .
240 HAB3 CAB . .
240 HAB2 CAB . .
240 HAB1 CAB . .
240 CBI NBK CBH .
240 CAS CBI CAR .
240 HAS CAS . .
240 CAR CAS CBC .
240 HAR CAR . .
240 CBC CAR CAT .
240 OAX CBC CBL .
240 CBL OAX FAG .
240 FAH CBL . .
240 FAI CBL . .
240 FAG CBL . .
240 CAT CBC HAT .
240 HAT CAT . .
240 CBH CBI CBG .
240 CBG CBH CAU .
240 CAU CBG CBE .
240 HAU1 CAU . .
240 HAU2 CAU . .
240 CBE CAU CBF .
240 CAN CBE CAJ .
240 HAN CAN . .
240 CAJ CAN CAK .
240 HAJ CAJ . .
240 CAK CAJ CAO .
240 HAK CAK . .
240 CAO CAK HAO .
240 HAO CAO . .
240 CBF CBE OAW .
240 OAW CBF CBJ .
240 CBJ OAW CAY .
240 HBJ CBJ . .
240 CAC CBJ HAC1 .
240 HAC3 CAC . .
240 HAC2 CAC . .
240 HAC1 CAC . .
240 CAY CBJ OAF .
240 OAD CAY . .
240 OAF CAY . END
240 CBF CAO . ADD
240 CBG CBA . ADD
240 CBH CAT . ADD
240 CBD CAQ . 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
240 OAD CAY deloc 1.250 0.020
240 OAF CAY deloc 1.250 0.020
240 CAY CBJ single 1.500 0.020
240 CAC CBJ single 1.524 0.020
240 CBJ OAW single 1.426 0.020
240 HBJ CBJ single 1.099 0.020
240 HAC1 CAC single 1.059 0.020
240 HAC2 CAC single 1.059 0.020
240 HAC3 CAC single 1.059 0.020
240 OAW CBF single 1.370 0.020
240 CBF CAO single 1.390 0.020
240 CBF CBE double 1.487 0.020
240 CAO CAK double 1.390 0.020
240 HAO CAO single 1.083 0.020
240 CAK CAJ single 1.390 0.020
240 HAK CAK single 1.083 0.020
240 CAJ CAN double 1.390 0.020
240 HAJ CAJ single 1.083 0.020
240 CAN CBE single 1.390 0.020
240 HAN CAN single 1.083 0.020
240 CBE CAU single 1.511 0.020
240 CAU CBG single 1.510 0.020
240 HAU1 CAU single 1.092 0.020
240 HAU2 CAU single 1.092 0.020
240 CBG CBA double 1.490 0.020
240 CBG CBH single 1.490 0.020
240 CAB CBA single 1.506 0.020
240 CBA NBK single 1.337 0.020
240 HAB1 CAB single 1.059 0.020
240 HAB2 CAB single 1.059 0.020
240 HAB3 CAB single 1.059 0.020
240 CBH CBI double 1.490 0.020
240 CBH CAT single 1.390 0.020
240 CAT CBC double 1.390 0.020
240 HAT CAT single 1.083 0.020
240 CBC CAR single 1.390 0.020
240 OAX CBC single 1.370 0.020
240 CBL OAX single 1.426 0.020
240 FAH CBL single 1.320 0.020
240 FAI CBL single 1.320 0.020
240 FAG CBL single 1.320 0.020
240 CAR CAS double 1.390 0.020
240 HAR CAR single 1.083 0.020
240 CAS CBI single 1.390 0.020
240 HAS CAS single 1.083 0.020
240 CBI NBK single 1.337 0.020
240 NBK CAZ single 1.365 0.020
240 CBD CAZ single 1.500 0.020
240 CAZ OAE double 1.220 0.020
240 CAP CBD double 1.390 0.020
240 CBD CAQ single 1.390 0.020
240 CAQ CAM double 1.390 0.020
240 HAQ CAQ single 1.083 0.020
240 CAM CBB single 1.390 0.020
240 HAM CAM single 1.083 0.020
240 CAL CAP single 1.390 0.020
240 HAP CAP single 1.083 0.020
240 CBB CAL double 1.390 0.020
240 HAL CAL single 1.083 0.020
240 OAV CBB single 1.370 0.020
240 CAA OAV single 1.426 0.020
240 HAA1 CAA single 1.059 0.020
240 HAA2 CAA single 1.059 0.020
240 HAA3 CAA single 1.059 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
240 OAE CAZ CBD 120.500 3.000
240 OAE CAZ NBK 120.000 3.000
240 CBD CAZ NBK 120.000 3.000
240 CAZ CBD CAP 120.000 3.000
240 CAZ CBD CAQ 120.000 3.000
240 CAP CBD CAQ 120.000 3.000
240 CBD CAP HAP 120.000 3.000
240 CBD CAP CAL 120.000 3.000
240 HAP CAP CAL 120.000 3.000
240 CAP CAL HAL 120.000 3.000
240 CAP CAL CBB 120.000 3.000
240 HAL CAL CBB 120.000 3.000
240 CAL CBB OAV 120.000 3.000
240 CAL CBB CAM 120.000 3.000
240 OAV CBB CAM 120.000 3.000
240 CBB OAV CAA 120.000 3.000
240 OAV CAA HAA3 109.470 3.000
240 OAV CAA HAA2 109.470 3.000
240 OAV CAA HAA1 109.470 3.000
240 HAA3 CAA HAA2 109.470 3.000
240 HAA3 CAA HAA1 109.470 3.000
240 HAA2 CAA HAA1 109.470 3.000
240 CBB CAM HAM 120.000 3.000
240 CBB CAM CAQ 120.000 3.000
240 HAM CAM CAQ 120.000 3.000
240 CAM CAQ HAQ 120.000 3.000
240 CAM CAQ CBD 120.000 3.000
240 HAQ CAQ CBD 120.000 3.000
240 CAZ NBK CBA 108.000 3.000
240 CAZ NBK CBI 108.000 3.000
240 CBA NBK CBI 108.000 3.000
240 NBK CBA CAB 126.000 3.000
240 NBK CBA CBG 108.000 3.000
240 CAB CBA CBG 126.000 3.000
240 CBA CAB HAB3 109.470 3.000
240 CBA CAB HAB2 109.470 3.000
240 CBA CAB HAB1 109.470 3.000
240 HAB3 CAB HAB2 109.470 3.000
240 HAB3 CAB HAB1 109.470 3.000
240 HAB2 CAB HAB1 109.470 3.000
240 NBK CBI CAS 132.000 3.000
240 NBK CBI CBH 108.000 3.000
240 CAS CBI CBH 120.000 3.000
240 CBI CAS HAS 120.000 3.000
240 CBI CAS CAR 120.000 3.000
240 HAS CAS CAR 120.000 3.000
240 CAS CAR HAR 120.000 3.000
240 CAS CAR CBC 120.000 3.000
240 HAR CAR CBC 120.000 3.000
240 CAR CBC OAX 120.000 3.000
240 CAR CBC CAT 120.000 3.000
240 OAX CBC CAT 120.000 3.000
240 CBC OAX CBL 120.000 3.000
240 OAX CBL FAH 109.500 3.000
240 OAX CBL FAI 109.500 3.000
240 OAX CBL FAG 109.500 3.000
240 FAH CBL FAI 109.470 3.000
240 FAH CBL FAG 109.470 3.000
240 FAI CBL FAG 109.470 3.000
240 CBC CAT HAT 120.000 3.000
240 CBC CAT CBH 120.000 3.000
240 HAT CAT CBH 120.000 3.000
240 CBI CBH CBG 108.000 3.000
240 CBI CBH CAT 120.000 3.000
240 CBG CBH CAT 126.000 3.000
240 CBH CBG CAU 126.000 3.000
240 CBH CBG CBA 108.000 3.000
240 CAU CBG CBA 126.000 3.000
240 CBG CAU HAU1 109.470 3.000
240 CBG CAU HAU2 109.470 3.000
240 CBG CAU CBE 109.500 3.000
240 HAU1 CAU HAU2 107.900 3.000
240 HAU1 CAU CBE 109.470 3.000
240 HAU2 CAU CBE 109.470 3.000
240 CAU CBE CAN 120.000 3.000
240 CAU CBE CBF 120.000 3.000
240 CAN CBE CBF 120.000 3.000
240 CBE CAN HAN 120.000 3.000
240 CBE CAN CAJ 120.000 3.000
240 HAN CAN CAJ 120.000 3.000
240 CAN CAJ HAJ 120.000 3.000
240 CAN CAJ CAK 120.000 3.000
240 HAJ CAJ CAK 120.000 3.000
240 CAJ CAK HAK 120.000 3.000
240 CAJ CAK CAO 120.000 3.000
240 HAK CAK CAO 120.000 3.000
240 CAK CAO HAO 120.000 3.000
240 CAK CAO CBF 120.000 3.000
240 HAO CAO CBF 120.000 3.000
240 CBE CBF OAW 120.000 3.000
240 CBE CBF CAO 120.000 3.000
240 OAW CBF CAO 120.000 3.000
240 CBF OAW CBJ 120.000 3.000
240 OAW CBJ HBJ 109.470 3.000
240 OAW CBJ CAC 109.470 3.000
240 OAW CBJ CAY 109.470 3.000
240 HBJ CBJ CAC 108.340 3.000
240 HBJ CBJ CAY 108.810 3.000
240 CAC CBJ CAY 109.470 3.000
240 CBJ CAC HAC3 109.470 3.000
240 CBJ CAC HAC2 109.470 3.000
240 CBJ CAC HAC1 109.470 3.000
240 HAC3 CAC HAC2 109.470 3.000
240 HAC3 CAC HAC1 109.470 3.000
240 HAC2 CAC HAC1 109.470 3.000
240 CBJ CAY OAD 118.500 3.000
240 CBJ CAY OAF 118.500 3.000
240 OAD CAY OAF 123.000 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
240 var_1 OAE CAZ CBD CAP -5.608 20.000 1
240 CONST_1 CAZ CBD CAQ CAM 180.000 0.000 0
240 CONST_2 CAZ CBD CAP CAL 180.000 0.000 0
240 CONST_3 CBD CAP CAL CBB 0.000 0.000 0
240 CONST_4 CAP CAL CBB CAM 0.000 0.000 0
240 var_2 CAL CBB OAV CAA 0.326 20.000 1
240 var_3 CBB OAV CAA HAA1 -179.999 20.000 1
240 CONST_5 CAL CBB CAM CAQ 0.000 0.000 0
240 CONST_6 CBB CAM CAQ CBD 0.000 0.000 0
240 var_4 OAE CAZ NBK CBI -84.424 20.000 1
240 CONST_7 CAZ NBK CBA CAB 0.000 0.000 0
240 var_5 NBK CBA CAB HAB1 -90.041 20.000 1
240 CONST_8 CAZ NBK CBI CBH 180.000 0.000 0
240 CONST_9 NBK CBI CAS CAR 180.000 0.000 0
240 CONST_10 CBI CAS CAR CBC 0.000 0.000 0
240 CONST_11 CAS CAR CBC CAT 0.000 0.000 0
240 var_6 CAR CBC OAX CBL -0.096 20.000 1
240 var_7 CBC OAX CBL FAG -179.949 20.000 1
240 CONST_12 CAR CBC CAT CBH 0.000 0.000 0
240 CONST_13 NBK CBI CBH CBG 0.000 0.000 0
240 CONST_14 CBI CBH CAT CBC 0.000 0.000 0
240 CONST_15 CBI CBH CBG CAU 180.000 0.000 0
240 CONST_16 CBH CBG CBA NBK 0.000 0.000 0
240 var_8 CBH CBG CAU CBE -90.316 20.000 2
240 var_9 CBG CAU CBE CBF 84.972 20.000 2
240 CONST_17 CAU CBE CAN CAJ 180.000 0.000 0
240 CONST_18 CBE CAN CAJ CAK 0.000 0.000 0
240 CONST_19 CAN CAJ CAK CAO 0.000 0.000 0
240 CONST_20 CAJ CAK CAO CBF 0.000 0.000 0
240 CONST_21 CAU CBE CBF OAW 0.000 0.000 0
240 CONST_22 CBE CBF CAO CAK 0.000 0.000 0
240 var_10 CBE CBF OAW CBJ 174.072 20.000 1
240 var_11 CBF OAW CBJ CAY -155.321 20.000 1
240 var_12 OAW CBJ CAC HAC1 179.998 20.000 3
240 var_13 OAW CBJ CAY OAF -5.001 20.000 3
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
240 chir_01 CBJ CAY CAC OAW positiv
240 chir_02 CBL OAX FAG FAI 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
240 plan-1 CAY 0.020
240 plan-1 OAD 0.020
240 plan-1 OAF 0.020
240 plan-1 CBJ 0.020
240 plan-2 CBF 0.020
240 plan-2 OAW 0.020
240 plan-2 CAO 0.020
240 plan-2 CBE 0.020
240 plan-2 CAK 0.020
240 plan-2 CAJ 0.020
240 plan-2 CAN 0.020
240 plan-2 HAO 0.020
240 plan-2 HAK 0.020
240 plan-2 HAJ 0.020
240 plan-2 HAN 0.020
240 plan-2 CAU 0.020
240 plan-3 CBG 0.020
240 plan-3 CAU 0.020
240 plan-3 CBA 0.020
240 plan-3 CBH 0.020
240 plan-3 NBK 0.020
240 plan-3 CAB 0.020
240 plan-3 CAT 0.020
240 plan-3 CBI 0.020
240 plan-3 CBC 0.020
240 plan-3 CAR 0.020
240 plan-3 CAS 0.020
240 plan-3 HAT 0.020
240 plan-3 OAX 0.020
240 plan-3 HAR 0.020
240 plan-3 HAS 0.020
240 plan-3 CAZ 0.020
240 plan-4 CAZ 0.020
240 plan-4 NBK 0.020
240 plan-4 OAE 0.020
240 plan-4 CBD 0.020
240 plan-5 CBD 0.020
240 plan-5 CAZ 0.020
240 plan-5 CAQ 0.020
240 plan-5 CAP 0.020
240 plan-5 CAM 0.020
240 plan-5 CAL 0.020
240 plan-5 CBB 0.020
240 plan-5 HAQ 0.020
240 plan-5 HAM 0.020
240 plan-5 HAP 0.020
240 plan-5 HAL 0.020
240 plan-5 OAV 0.020
# ------------------------------------------------------
|
