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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
DRN DRN 'BISINDOLYLMALEIMIDE IX ' non-polymer 56 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRN
#
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
DRN OAX O O 0.000 0.000 0.000 0.000
DRN CAV C CR5 0.000 0.039 0.509 1.129
DRN NAU N NR15 0.000 -0.751 0.144 2.142
DRN HAU H H 0.000 -1.486 -0.591 2.106
DRN CAT C CR5 0.000 -0.435 0.883 3.209
DRN OAZ O O 0.000 -0.997 0.791 4.299
DRN CAJ C CR5 0.000 0.887 1.536 1.552
DRN CAI C CR5 0.000 0.581 1.788 2.895
DRN CAG C CR5 0.000 1.136 2.717 3.809
DRN CAW C CR15 0.000 1.300 2.531 5.129
DRN HAW H H 0.000 1.027 1.639 5.678
DRN CAD C CR56 0.000 1.604 4.009 3.512
DRN CAC C CR16 0.000 1.683 4.776 2.344
DRN HAC H H 0.000 1.324 4.369 1.406
DRN CAB C CR16 0.000 2.220 6.062 2.379
DRN HAB H H 0.000 2.289 6.649 1.471
DRN CAA C CR16 0.000 2.669 6.591 3.594
DRN HAA H H 0.000 3.084 7.591 3.625
DRN CAF C CR16 0.000 2.587 5.842 4.764
DRN HAF H H 0.000 2.931 6.256 5.703
DRN CAE C CR56 0.000 2.055 4.549 4.716
DRN NAH N NR5 0.000 1.855 3.625 5.655
DRN CAY C CH3 0.000 2.195 3.803 7.110
DRN HAY3 H H 0.000 1.304 3.858 7.681
DRN HAY2 H H 0.000 2.775 2.980 7.445
DRN HAY1 H H 0.000 2.750 4.697 7.240
DRN CAK C CR5 0.000 1.847 2.186 0.768
DRN CAL C CR15 0.000 3.109 2.450 1.085
DRN HAL H H 0.000 3.604 2.179 2.010
DRN NAO N NR5 0.000 3.655 3.103 0.069
DRN CAN C CR56 0.000 2.790 3.267 -0.933
DRN CAS C CR16 0.000 2.852 3.865 -2.185
DRN HAS H H 0.000 3.778 4.323 -2.513
DRN CAR C CR16 0.000 1.742 3.885 -3.026
DRN HAR H H 0.000 1.807 4.353 -4.001
DRN CAQ C CR16 0.000 0.553 3.304 -2.611
DRN HAQ H H 0.000 -0.313 3.312 -3.261
DRN CAP C CR16 0.000 0.480 2.709 -1.354
DRN HAP H H 0.000 -0.448 2.257 -1.026
DRN CAM C CR56 0.000 1.597 2.692 -0.513
DRN CA0 C CH2 0.000 5.060 3.526 0.080
DRN HA01 H H 0.000 5.408 3.603 -0.953
DRN HA02 H H 0.000 5.647 2.768 0.604
DRN CBF C CH2 0.000 5.225 4.858 0.769
DRN HBF1 H H 0.000 4.417 4.997 1.491
DRN HBF2 H H 0.000 5.190 5.658 0.027
DRN CBE C CH2 0.000 6.561 4.891 1.490
DRN HBE1 H H 0.000 7.353 4.798 0.743
DRN HBE2 H H 0.000 6.602 4.037 2.169
DRN SAT S S2 0.000 6.793 6.440 2.439
DRN CBD C C 0.000 8.042 7.202 1.436
DRN NAB N NH2 0.000 7.981 7.141 0.098
DRN HAB2 H H 0.000 7.216 6.656 -0.354
DRN HAB1 H H 0.000 8.698 7.579 -0.465
DRN NBC N N 0.000 9.055 7.845 2.029
DRN HBC H H 0.000 9.122 7.904 2.993
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
DRN OAX n/a CAV START
DRN CAV OAX CAJ .
DRN NAU CAV CAT .
DRN HAU NAU . .
DRN CAT NAU OAZ .
DRN OAZ CAT . .
DRN CAJ CAV CAK .
DRN CAI CAJ CAG .
DRN CAG CAI CAD .
DRN CAW CAG HAW .
DRN HAW CAW . .
DRN CAD CAG CAE .
DRN CAC CAD CAB .
DRN HAC CAC . .
DRN CAB CAC CAA .
DRN HAB CAB . .
DRN CAA CAB CAF .
DRN HAA CAA . .
DRN CAF CAA HAF .
DRN HAF CAF . .
DRN CAE CAD NAH .
DRN NAH CAE CAY .
DRN CAY NAH HAY1 .
DRN HAY3 CAY . .
DRN HAY2 CAY . .
DRN HAY1 CAY . .
DRN CAK CAJ CAL .
DRN CAL CAK NAO .
DRN HAL CAL . .
DRN NAO CAL CA0 .
DRN CAN NAO CAM .
DRN CAS CAN CAR .
DRN HAS CAS . .
DRN CAR CAS CAQ .
DRN HAR CAR . .
DRN CAQ CAR CAP .
DRN HAQ CAQ . .
DRN CAP CAQ HAP .
DRN HAP CAP . .
DRN CAM CAN . .
DRN CA0 NAO CBF .
DRN HA01 CA0 . .
DRN HA02 CA0 . .
DRN CBF CA0 CBE .
DRN HBF1 CBF . .
DRN HBF2 CBF . .
DRN CBE CBF SAT .
DRN HBE1 CBE . .
DRN HBE2 CBE . .
DRN SAT CBE CBD .
DRN CBD SAT NBC .
DRN NAB CBD HAB1 .
DRN HAB2 NAB . .
DRN HAB1 NAB . .
DRN NBC CBD HBC .
DRN HBC NBC . END
DRN NAH CAW . ADD
DRN CAE CAF . ADD
DRN CAI CAT . ADD
DRN CAK CAM . ADD
DRN CAM CAP . 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
DRN NBC CBD double 1.260 0.020
DRN CBD SAT single 1.665 0.020
DRN NAB CBD single 1.332 0.020
DRN CBE CBF single 1.524 0.020
DRN CBF CA0 single 1.524 0.020
DRN SAT CBE single 1.762 0.020
DRN CAY NAH single 1.485 0.020
DRN NAH CAW single 1.337 0.020
DRN NAH CAE single 1.337 0.020
DRN CAW CAG double 1.387 0.020
DRN CAE CAF single 1.390 0.020
DRN CAE CAD double 1.490 0.020
DRN CAF CAA double 1.390 0.020
DRN CAA CAB single 1.390 0.020
DRN CAB CAC double 1.390 0.020
DRN CAC CAD single 1.390 0.020
DRN CAD CAG single 1.490 0.020
DRN CAG CAI single 1.490 0.020
DRN CAI CAT single 1.490 0.020
DRN CAI CAJ double 1.490 0.020
DRN OAZ CAT double 1.285 0.020
DRN CAT NAU single 1.340 0.020
DRN NAU CAV single 1.340 0.020
DRN CAV OAX double 1.285 0.020
DRN CAJ CAV single 1.490 0.020
DRN CAK CAJ single 1.490 0.020
DRN CAK CAM single 1.490 0.020
DRN CAL CAK double 1.387 0.020
DRN CAM CAP single 1.390 0.020
DRN CAM CAN double 1.490 0.020
DRN CAP CAQ double 1.390 0.020
DRN CAQ CAR single 1.390 0.020
DRN CAR CAS double 1.390 0.020
DRN CAS CAN single 1.390 0.020
DRN CAN NAO single 1.337 0.020
DRN NAO CAL single 1.337 0.020
DRN CA0 NAO single 1.462 0.020
DRN HBC NBC single 0.954 0.020
DRN HAB1 NAB single 1.010 0.020
DRN HAB2 NAB single 1.010 0.020
DRN HBF1 CBF single 1.092 0.020
DRN HBF2 CBF single 1.092 0.020
DRN HBE1 CBE single 1.092 0.020
DRN HBE2 CBE single 1.092 0.020
DRN HA01 CA0 single 1.092 0.020
DRN HA02 CA0 single 1.092 0.020
DRN HAY1 CAY single 1.059 0.020
DRN HAY2 CAY single 1.059 0.020
DRN HAY3 CAY single 1.059 0.020
DRN HAW CAW single 1.083 0.020
DRN HAF CAF single 1.083 0.020
DRN HAA CAA single 1.083 0.020
DRN HAB CAB single 1.083 0.020
DRN HAC CAC single 1.083 0.020
DRN HAU NAU single 1.040 0.020
DRN HAL CAL single 1.083 0.020
DRN HAP CAP single 1.083 0.020
DRN HAQ CAQ single 1.083 0.020
DRN HAR CAR single 1.083 0.020
DRN HAS CAS 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
DRN OAX CAV NAU 108.000 3.000
DRN OAX CAV CAJ 108.000 3.000
DRN NAU CAV CAJ 108.000 3.000
DRN CAV NAU HAU 126.000 3.000
DRN CAV NAU CAT 108.000 3.000
DRN HAU NAU CAT 126.000 3.000
DRN NAU CAT OAZ 108.000 3.000
DRN NAU CAT CAI 108.000 3.000
DRN OAZ CAT CAI 108.000 3.000
DRN CAV CAJ CAI 108.000 3.000
DRN CAV CAJ CAK 108.000 3.000
DRN CAI CAJ CAK 108.000 3.000
DRN CAJ CAI CAG 108.000 3.000
DRN CAJ CAI CAT 108.000 3.000
DRN CAG CAI CAT 108.000 3.000
DRN CAI CAG CAW 108.000 3.000
DRN CAI CAG CAD 108.000 3.000
DRN CAW CAG CAD 108.000 3.000
DRN CAG CAW HAW 126.000 3.000
DRN CAG CAW NAH 108.000 3.000
DRN HAW CAW NAH 126.000 3.000
DRN CAG CAD CAC 126.000 3.000
DRN CAG CAD CAE 108.000 3.000
DRN CAC CAD CAE 120.000 3.000
DRN CAD CAC HAC 120.000 3.000
DRN CAD CAC CAB 120.000 3.000
DRN HAC CAC CAB 120.000 3.000
DRN CAC CAB HAB 120.000 3.000
DRN CAC CAB CAA 120.000 3.000
DRN HAB CAB CAA 120.000 3.000
DRN CAB CAA HAA 120.000 3.000
DRN CAB CAA CAF 120.000 3.000
DRN HAA CAA CAF 120.000 3.000
DRN CAA CAF HAF 120.000 3.000
DRN CAA CAF CAE 120.000 3.000
DRN HAF CAF CAE 120.000 3.000
DRN CAD CAE NAH 108.000 3.000
DRN CAD CAE CAF 120.000 3.000
DRN NAH CAE CAF 132.000 3.000
DRN CAE NAH CAY 126.000 3.000
DRN CAE NAH CAW 108.000 3.000
DRN CAY NAH CAW 126.000 3.000
DRN NAH CAY HAY3 109.470 3.000
DRN NAH CAY HAY2 109.470 3.000
DRN NAH CAY HAY1 109.470 3.000
DRN HAY3 CAY HAY2 109.470 3.000
DRN HAY3 CAY HAY1 109.470 3.000
DRN HAY2 CAY HAY1 109.470 3.000
DRN CAJ CAK CAL 108.000 3.000
DRN CAJ CAK CAM 108.000 3.000
DRN CAL CAK CAM 108.000 3.000
DRN CAK CAL HAL 126.000 3.000
DRN CAK CAL NAO 108.000 3.000
DRN HAL CAL NAO 126.000 3.000
DRN CAL NAO CAN 108.000 3.000
DRN CAL NAO CA0 126.000 3.000
DRN CAN NAO CA0 126.000 3.000
DRN NAO CAN CAS 132.000 3.000
DRN NAO CAN CAM 108.000 3.000
DRN CAS CAN CAM 120.000 3.000
DRN CAN CAS HAS 120.000 3.000
DRN CAN CAS CAR 120.000 3.000
DRN HAS CAS CAR 120.000 3.000
DRN CAS CAR HAR 120.000 3.000
DRN CAS CAR CAQ 120.000 3.000
DRN HAR CAR CAQ 120.000 3.000
DRN CAR CAQ HAQ 120.000 3.000
DRN CAR CAQ CAP 120.000 3.000
DRN HAQ CAQ CAP 120.000 3.000
DRN CAQ CAP HAP 120.000 3.000
DRN CAQ CAP CAM 120.000 3.000
DRN HAP CAP CAM 120.000 3.000
DRN CAN CAM CAK 108.000 3.000
DRN CAN CAM CAP 120.000 3.000
DRN CAK CAM CAP 126.000 3.000
DRN NAO CA0 HA01 109.500 3.000
DRN NAO CA0 HA02 109.500 3.000
DRN NAO CA0 CBF 109.500 3.000
DRN HA01 CA0 HA02 107.900 3.000
DRN HA01 CA0 CBF 109.470 3.000
DRN HA02 CA0 CBF 109.470 3.000
DRN CA0 CBF HBF1 109.470 3.000
DRN CA0 CBF HBF2 109.470 3.000
DRN CA0 CBF CBE 111.000 3.000
DRN HBF1 CBF HBF2 107.900 3.000
DRN HBF1 CBF CBE 109.470 3.000
DRN HBF2 CBF CBE 109.470 3.000
DRN CBF CBE HBE1 109.470 3.000
DRN CBF CBE HBE2 109.470 3.000
DRN CBF CBE SAT 109.500 3.000
DRN HBE1 CBE HBE2 107.900 3.000
DRN HBE1 CBE SAT 109.500 3.000
DRN HBE2 CBE SAT 109.500 3.000
DRN CBE SAT CBD 99.191 3.000
DRN SAT CBD NAB 120.000 3.000
DRN SAT CBD NBC 120.000 3.000
DRN NAB CBD NBC 120.000 3.000
DRN CBD NAB HAB2 120.000 3.000
DRN CBD NAB HAB1 120.000 3.000
DRN HAB2 NAB HAB1 120.000 3.000
DRN CBD NBC HBC 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
DRN CONST_1 OAX CAV NAU CAT 180.000 0.000 0
DRN CONST_2 CAV NAU CAT OAZ 180.000 0.000 0
DRN CONST_3 OAX CAV CAJ CAK 0.000 0.000 0
DRN CONST_4 CAV CAJ CAI CAG 180.000 0.000 0
DRN CONST_5 CAJ CAI CAT NAU 0.000 0.000 0
DRN CONST_6 CAJ CAI CAG CAD 0.000 0.000 0
DRN CONST_7 CAI CAG CAW NAH 180.000 0.000 0
DRN CONST_8 CAI CAG CAD CAE 180.000 0.000 0
DRN CONST_9 CAG CAD CAC CAB 180.000 0.000 0
DRN CONST_10 CAD CAC CAB CAA 0.000 0.000 0
DRN CONST_11 CAC CAB CAA CAF 0.000 0.000 0
DRN CONST_12 CAB CAA CAF CAE 0.000 0.000 0
DRN CONST_13 CAG CAD CAE NAH 0.000 0.000 0
DRN CONST_14 CAD CAE CAF CAA 0.000 0.000 0
DRN CONST_15 CAD CAE NAH CAY 180.000 0.000 0
DRN CONST_16 CAE NAH CAW CAG 0.000 0.000 0
DRN var_1 CAE NAH CAY HAY1 -8.927 20.000 1
DRN CONST_17 CAV CAJ CAK CAL 180.000 0.000 0
DRN CONST_18 CAJ CAK CAM CAN 180.000 0.000 0
DRN CONST_19 CAJ CAK CAL NAO 180.000 0.000 0
DRN CONST_20 CAK CAL NAO CA0 180.000 0.000 0
DRN CONST_21 CAL NAO CAN CAM 0.000 0.000 0
DRN CONST_22 NAO CAN CAS CAR 180.000 0.000 0
DRN CONST_23 CAN CAS CAR CAQ 0.000 0.000 0
DRN CONST_24 CAS CAR CAQ CAP 0.000 0.000 0
DRN CONST_25 CAR CAQ CAP CAM 0.000 0.000 0
DRN CONST_26 NAO CAN CAM CAK 0.000 0.000 0
DRN CONST_27 CAN CAM CAP CAQ 0.000 0.000 0
DRN var_2 CAL NAO CA0 CBF -85.479 20.000 1
DRN var_3 NAO CA0 CBF CBE 146.375 20.000 3
DRN var_4 CA0 CBF CBE SAT -176.507 20.000 3
DRN var_5 CBF CBE SAT CBD -109.204 20.000 1
DRN var_6 CBE SAT CBD NBC -139.376 20.000 1
DRN CONST_28 SAT CBD NAB HAB1 180.000 0.000 0
DRN CONST_29 SAT CBD NBC HBC 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
DRN plan-1 CBD 0.020
DRN plan-1 NBC 0.020
DRN plan-1 SAT 0.020
DRN plan-1 NAB 0.020
DRN plan-1 HBC 0.020
DRN plan-1 HAB2 0.020
DRN plan-1 HAB1 0.020
DRN plan-2 NAH 0.020
DRN plan-2 CAY 0.020
DRN plan-2 CAW 0.020
DRN plan-2 CAE 0.020
DRN plan-2 CAG 0.020
DRN plan-2 HAW 0.020
DRN plan-2 CAF 0.020
DRN plan-2 CAD 0.020
DRN plan-2 CAA 0.020
DRN plan-2 CAB 0.020
DRN plan-2 CAC 0.020
DRN plan-2 HAF 0.020
DRN plan-2 HAA 0.020
DRN plan-2 HAB 0.020
DRN plan-2 HAC 0.020
DRN plan-2 CAI 0.020
DRN plan-3 CAI 0.020
DRN plan-3 CAG 0.020
DRN plan-3 CAT 0.020
DRN plan-3 CAJ 0.020
DRN plan-3 NAU 0.020
DRN plan-3 CAV 0.020
DRN plan-3 OAZ 0.020
DRN plan-3 HAU 0.020
DRN plan-3 OAX 0.020
DRN plan-3 CAK 0.020
DRN plan-4 CAK 0.020
DRN plan-4 CAJ 0.020
DRN plan-4 CAM 0.020
DRN plan-4 CAL 0.020
DRN plan-4 NAO 0.020
DRN plan-4 CAP 0.020
DRN plan-4 CAN 0.020
DRN plan-4 CAQ 0.020
DRN plan-4 CAR 0.020
DRN plan-4 CAS 0.020
DRN plan-4 HAP 0.020
DRN plan-4 HAQ 0.020
DRN plan-4 HAR 0.020
DRN plan-4 HAS 0.020
DRN plan-4 CA0 0.020
DRN plan-4 HAL 0.020
DRN plan-5 NAB 0.020
DRN plan-5 CBD 0.020
DRN plan-5 HAB1 0.020
DRN plan-5 HAB2 0.020
# ------------------------------------------------------
|
