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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
DXR DXR '3-(3-bromobenzyl)-1-tert-butyl-1H-py' non-polymer 40 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXR
#
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
DXR BRAV BR BR 0.000 0.000 0.000 0.000
DXR CAR C CR6 0.000 -1.636 0.947 0.026
DXR CAQ C CR16 0.000 -2.682 0.544 -0.785
DXR HAQ H H 0.000 -2.564 -0.314 -1.435
DXR CAS C CR16 0.000 -1.788 2.043 0.856
DXR HAS H H 0.000 -0.970 2.359 1.491
DXR CAT C CR16 0.000 -2.985 2.735 0.875
DXR HAT H H 0.000 -3.105 3.590 1.528
DXR CAU C CR16 0.000 -4.027 2.336 0.060
DXR HAU H H 0.000 -4.961 2.883 0.069
DXR CAP C CR6 0.000 -3.878 1.237 -0.766
DXR CAO C CH2 0.000 -5.017 0.798 -1.650
DXR HAO H H 0.000 -4.618 0.336 -2.555
DXR HAOA H H 0.000 -5.621 1.666 -1.922
DXR CAH C CR5 0.000 -5.872 -0.198 -0.910
DXR NAI N NRD5 0.000 -5.649 -1.478 -0.826
DXR NAJ N NR5 0.000 -6.653 -2.083 -0.060
DXR CAK C CT 0.000 -6.748 -3.509 0.260
DXR CAN C CH3 0.000 -6.707 -3.697 1.778
DXR HANB H H 0.000 -6.776 -4.729 2.009
DXR HANA H H 0.000 -5.797 -3.311 2.158
DXR HAN H H 0.000 -7.521 -3.182 2.221
DXR CAM C CH3 0.000 -5.574 -4.254 -0.378
DXR HAMB H H 0.000 -5.642 -5.286 -0.148
DXR HAMA H H 0.000 -5.601 -4.125 -1.429
DXR HAM H H 0.000 -4.662 -3.869 0.001
DXR CAL C CH3 0.000 -8.063 -4.068 -0.287
DXR HALB H H 0.000 -8.133 -5.100 -0.057
DXR HALA H H 0.000 -8.878 -3.554 0.153
DXR HAL H H 0.000 -8.093 -3.940 -1.339
DXR C6 C CR56 0.000 -7.527 -1.116 0.340
DXR N1 N NRD6 0.000 -8.642 -1.104 1.070
DXR C5 C CR56 0.000 -7.050 0.099 -0.191
DXR C4 C CR6 0.000 -7.778 1.275 0.076
DXR NAG N NH2 0.000 -7.359 2.494 -0.419
DXR HNAA H H 0.000 -6.475 2.573 -0.912
DXR HNAG H H 0.000 -7.930 3.324 -0.295
DXR N3 N NRD6 0.000 -8.878 1.183 0.815
DXR C2 C CR16 0.000 -9.286 0.020 1.291
DXR H2 H H 0.000 -10.189 -0.009 1.889
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
DXR BRAV n/a CAR START
DXR CAR BRAV CAS .
DXR CAQ CAR HAQ .
DXR HAQ CAQ . .
DXR CAS CAR CAT .
DXR HAS CAS . .
DXR CAT CAS CAU .
DXR HAT CAT . .
DXR CAU CAT CAP .
DXR HAU CAU . .
DXR CAP CAU CAO .
DXR CAO CAP CAH .
DXR HAO CAO . .
DXR HAOA CAO . .
DXR CAH CAO C5 .
DXR NAI CAH NAJ .
DXR NAJ NAI C6 .
DXR CAK NAJ CAL .
DXR CAN CAK HAN .
DXR HANB CAN . .
DXR HANA CAN . .
DXR HAN CAN . .
DXR CAM CAK HAM .
DXR HAMB CAM . .
DXR HAMA CAM . .
DXR HAM CAM . .
DXR CAL CAK HAL .
DXR HALB CAL . .
DXR HALA CAL . .
DXR HAL CAL . .
DXR C6 NAJ N1 .
DXR N1 C6 . .
DXR C5 CAH C4 .
DXR C4 C5 N3 .
DXR NAG C4 HNAG .
DXR HNAA NAG . .
DXR HNAG NAG . .
DXR N3 C4 C2 .
DXR C2 N3 H2 .
DXR H2 C2 . END
DXR N1 C2 . ADD
DXR C5 C6 . ADD
DXR CAP 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
DXR N1 C2 double 1.337 0.020
DXR N1 C6 single 1.355 0.020
DXR C2 N3 single 1.337 0.020
DXR H2 C2 single 1.083 0.020
DXR N3 C4 double 1.350 0.020
DXR NAG C4 single 1.355 0.020
DXR C4 C5 single 1.490 0.020
DXR C5 C6 double 1.490 0.020
DXR C5 CAH single 1.490 0.020
DXR C6 NAJ single 1.337 0.020
DXR HNAG NAG single 1.010 0.020
DXR HNAA NAG single 1.010 0.020
DXR CAH CAO single 1.510 0.020
DXR NAI CAH double 1.350 0.020
DXR NAJ NAI single 1.402 0.020
DXR CAK NAJ single 1.485 0.020
DXR CAM CAK single 1.524 0.020
DXR CAL CAK single 1.524 0.020
DXR CAN CAK single 1.524 0.020
DXR HAL CAL single 1.059 0.020
DXR HALA CAL single 1.059 0.020
DXR HALB CAL single 1.059 0.020
DXR HAM CAM single 1.059 0.020
DXR HAMA CAM single 1.059 0.020
DXR HAMB CAM single 1.059 0.020
DXR HAN CAN single 1.059 0.020
DXR HANA CAN single 1.059 0.020
DXR HANB CAN single 1.059 0.020
DXR CAO CAP single 1.511 0.020
DXR HAO CAO single 1.092 0.020
DXR HAOA CAO single 1.092 0.020
DXR CAP CAU double 1.390 0.020
DXR CAP CAQ single 1.390 0.020
DXR CAQ CAR double 1.390 0.020
DXR HAQ CAQ single 1.083 0.020
DXR CAS CAR single 1.390 0.020
DXR CAR BRAV single 1.890 0.020
DXR CAT CAS double 1.390 0.020
DXR HAS CAS single 1.083 0.020
DXR CAU CAT single 1.390 0.020
DXR HAT CAT single 1.083 0.020
DXR HAU CAU 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
DXR BRAV CAR CAQ 120.000 3.000
DXR BRAV CAR CAS 120.000 3.000
DXR CAQ CAR CAS 120.000 3.000
DXR CAR CAQ HAQ 120.000 3.000
DXR CAR CAQ CAP 120.000 3.000
DXR HAQ CAQ CAP 120.000 3.000
DXR CAR CAS HAS 120.000 3.000
DXR CAR CAS CAT 120.000 3.000
DXR HAS CAS CAT 120.000 3.000
DXR CAS CAT HAT 120.000 3.000
DXR CAS CAT CAU 120.000 3.000
DXR HAT CAT CAU 120.000 3.000
DXR CAT CAU HAU 120.000 3.000
DXR CAT CAU CAP 120.000 3.000
DXR HAU CAU CAP 120.000 3.000
DXR CAU CAP CAO 120.000 3.000
DXR CAU CAP CAQ 120.000 3.000
DXR CAO CAP CAQ 120.000 3.000
DXR CAP CAO HAO 109.470 3.000
DXR CAP CAO HAOA 109.470 3.000
DXR CAP CAO CAH 109.500 3.000
DXR HAO CAO HAOA 107.900 3.000
DXR HAO CAO CAH 109.470 3.000
DXR HAOA CAO CAH 109.470 3.000
DXR CAO CAH NAI 126.000 3.000
DXR CAO CAH C5 126.000 3.000
DXR NAI CAH C5 108.000 3.000
DXR CAH NAI NAJ 108.000 3.000
DXR NAI NAJ CAK 108.000 3.000
DXR NAI NAJ C6 108.000 3.000
DXR CAK NAJ C6 108.000 3.000
DXR NAJ CAK CAN 109.500 3.000
DXR NAJ CAK CAM 109.500 3.000
DXR NAJ CAK CAL 109.500 3.000
DXR CAN CAK CAM 111.000 3.000
DXR CAN CAK CAL 111.000 3.000
DXR CAM CAK CAL 111.000 3.000
DXR CAK CAN HANB 109.470 3.000
DXR CAK CAN HANA 109.470 3.000
DXR CAK CAN HAN 109.470 3.000
DXR HANB CAN HANA 109.470 3.000
DXR HANB CAN HAN 109.470 3.000
DXR HANA CAN HAN 109.470 3.000
DXR CAK CAM HAMB 109.470 3.000
DXR CAK CAM HAMA 109.470 3.000
DXR CAK CAM HAM 109.470 3.000
DXR HAMB CAM HAMA 109.470 3.000
DXR HAMB CAM HAM 109.470 3.000
DXR HAMA CAM HAM 109.470 3.000
DXR CAK CAL HALB 109.470 3.000
DXR CAK CAL HALA 109.470 3.000
DXR CAK CAL HAL 109.470 3.000
DXR HALB CAL HALA 109.470 3.000
DXR HALB CAL HAL 109.470 3.000
DXR HALA CAL HAL 109.470 3.000
DXR NAJ C6 N1 132.000 3.000
DXR NAJ C6 C5 108.000 3.000
DXR N1 C6 C5 120.000 3.000
DXR C6 N1 C2 120.000 3.000
DXR CAH C5 C4 132.000 3.000
DXR CAH C5 C6 108.000 3.000
DXR C4 C5 C6 120.000 3.000
DXR C5 C4 NAG 120.000 3.000
DXR C5 C4 N3 120.000 3.000
DXR NAG C4 N3 120.000 3.000
DXR C4 NAG HNAA 120.000 3.000
DXR C4 NAG HNAG 120.000 3.000
DXR HNAA NAG HNAG 120.000 3.000
DXR C4 N3 C2 120.000 3.000
DXR N3 C2 H2 120.000 3.000
DXR N3 C2 N1 120.000 3.000
DXR H2 C2 N1 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
DXR CONST_1 BRAV CAR CAQ CAP 180.000 0.000 0
DXR CONST_2 BRAV CAR CAS CAT 180.000 0.000 0
DXR CONST_3 CAR CAS CAT CAU 0.000 0.000 0
DXR CONST_4 CAS CAT CAU CAP 0.000 0.000 0
DXR CONST_5 CAT CAU CAP CAO 180.000 0.000 0
DXR CONST_6 CAU CAP CAQ CAR 0.000 0.000 0
DXR var_1 CAU CAP CAO CAH -90.276 20.000 2
DXR var_2 CAP CAO CAH C5 95.721 20.000 2
DXR CONST_7 CAO CAH NAI NAJ 180.000 0.000 0
DXR CONST_8 CAH NAI NAJ C6 0.000 0.000 0
DXR var_3 NAI NAJ CAK CAL -120.099 20.000 1
DXR var_4 NAJ CAK CAN HAN 59.995 20.000 1
DXR var_5 NAJ CAK CAM HAM 60.037 20.000 1
DXR var_6 NAJ CAK CAL HAL 59.987 20.000 1
DXR CONST_9 NAI NAJ C6 N1 180.000 0.000 0
DXR CONST_10 NAJ C6 N1 C2 180.000 0.000 0
DXR CONST_11 C6 N1 C2 N3 0.000 0.000 0
DXR CONST_12 CAO CAH C5 C4 0.000 0.000 0
DXR CONST_13 CAH C5 C6 NAJ 0.000 0.000 0
DXR CONST_14 CAH C5 C4 N3 180.000 0.000 0
DXR CONST_15 C5 C4 NAG HNAG 174.476 0.000 0
DXR CONST_16 C5 C4 N3 C2 0.000 0.000 0
DXR CONST_17 C4 N3 C2 N1 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
DXR chir_01 CAK NAJ CAL CAM 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
DXR plan-1 N1 0.020
DXR plan-1 C2 0.020
DXR plan-1 C6 0.020
DXR plan-1 N3 0.020
DXR plan-1 C4 0.020
DXR plan-1 H2 0.020
DXR plan-1 C5 0.020
DXR plan-1 NAG 0.020
DXR plan-1 CAH 0.020
DXR plan-1 NAI 0.020
DXR plan-1 NAJ 0.020
DXR plan-1 CAO 0.020
DXR plan-1 CAK 0.020
DXR plan-1 HNAA 0.020
DXR plan-1 HNAG 0.020
DXR plan-2 NAG 0.020
DXR plan-2 C4 0.020
DXR plan-2 HNAG 0.020
DXR plan-2 HNAA 0.020
DXR plan-3 CAP 0.020
DXR plan-3 CAO 0.020
DXR plan-3 CAQ 0.020
DXR plan-3 CAU 0.020
DXR plan-3 CAR 0.020
DXR plan-3 CAS 0.020
DXR plan-3 CAT 0.020
DXR plan-3 HAQ 0.020
DXR plan-3 BRAV 0.020
DXR plan-3 HAS 0.020
DXR plan-3 HAT 0.020
DXR plan-3 HAU 0.020
# ------------------------------------------------------
|
