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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
OLP OLP '2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROA' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OLP
#
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
OLP CL CL CL 0.000 0.000 0.000 0.000
OLP CAQ C CR6 0.000 -1.204 1.066 -0.654
OLP CAF C CR16 0.000 -0.920 1.823 -1.777
OLP HAF H H 0.000 0.054 1.749 -2.245
OLP CAE C CR16 0.000 -1.874 2.675 -2.305
OLP HAE H H 0.000 -1.644 3.265 -3.184
OLP CAG C CR16 0.000 -3.116 2.776 -1.716
OLP HAG H H 0.000 -3.861 3.443 -2.131
OLP CAR C CR6 0.000 -3.412 2.013 -0.581
OLP CAH C CR16 0.000 -2.442 1.160 -0.050
OLP HAH H H 0.000 -2.660 0.574 0.835
OLP N6 N N 0.000 -4.640 2.108 0.007
OLP C6 C CR6 0.000 -5.284 1.008 0.378
OLP C5 C CR56 0.000 -6.611 1.090 1.006
OLP C4 C CR56 0.000 -7.235 -0.094 1.372
OLP N9 N NR5 0.000 -8.432 0.256 1.919
OLP CAW C CH1 0.000 -9.443 -0.661 2.451
OLP HAW H H 0.000 -9.093 -1.696 2.339
OLP CAA C CH3 0.000 -10.753 -0.479 1.679
OLP HAA3 H H 0.000 -11.485 -1.141 2.063
OLP HAA2 H H 0.000 -11.091 0.520 1.786
OLP HAA1 H H 0.000 -10.592 -0.688 0.653
OLP CAB C CH3 0.000 -9.677 -0.359 3.931
OLP HAB3 H H 0.000 -8.771 -0.485 4.466
OLP HAB2 H H 0.000 -10.015 0.639 4.040
OLP HAB1 H H 0.000 -10.408 -1.022 4.316
OLP C8 C CR15 0.000 -8.515 1.617 1.886
OLP H8 H H 0.000 -9.350 2.201 2.253
OLP N7 N NRD5 0.000 -7.435 2.106 1.346
OLP N3 N NR16 0.000 -6.594 -1.285 1.131
OLP H3 H H 0.000 -7.051 -2.180 1.401
OLP C2 C CR6 0.000 -5.367 -1.304 0.543
OLP N1 N NRD6 0.000 -4.740 -0.209 0.181
OLP N2 N NH1 0.000 -4.762 -2.514 0.321
OLP H2 H H 0.000 -5.227 -3.368 0.593
OLP CAK C CH2 0.000 -3.441 -2.568 -0.309
OLP HAK1 H H 0.000 -2.722 -2.021 0.305
OLP HAK2 H H 0.000 -3.492 -2.112 -1.300
OLP CAJ C CH2 0.000 -2.996 -4.026 -0.440
OLP HAJ1 H H 0.000 -3.030 -4.505 0.541
OLP HAJ2 H H 0.000 -1.976 -4.062 -0.826
OLP OAC O OH1 0.000 -3.872 -4.712 -1.337
OLP HAC H H 0.000 -3.591 -5.633 -1.419
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
OLP CL n/a CAQ START
OLP CAQ CL CAF .
OLP CAF CAQ CAE .
OLP HAF CAF . .
OLP CAE CAF CAG .
OLP HAE CAE . .
OLP CAG CAE CAR .
OLP HAG CAG . .
OLP CAR CAG N6 .
OLP CAH CAR HAH .
OLP HAH CAH . .
OLP N6 CAR C6 .
OLP C6 N6 C5 .
OLP C5 C6 C4 .
OLP C4 C5 N3 .
OLP N9 C4 C8 .
OLP CAW N9 CAB .
OLP HAW CAW . .
OLP CAA CAW HAA1 .
OLP HAA3 CAA . .
OLP HAA2 CAA . .
OLP HAA1 CAA . .
OLP CAB CAW HAB1 .
OLP HAB3 CAB . .
OLP HAB2 CAB . .
OLP HAB1 CAB . .
OLP C8 N9 N7 .
OLP H8 C8 . .
OLP N7 C8 . .
OLP N3 C4 C2 .
OLP H3 N3 . .
OLP C2 N3 N2 .
OLP N1 C2 . .
OLP N2 C2 CAK .
OLP H2 N2 . .
OLP CAK N2 CAJ .
OLP HAK1 CAK . .
OLP HAK2 CAK . .
OLP CAJ CAK OAC .
OLP HAJ1 CAJ . .
OLP HAJ2 CAJ . .
OLP OAC CAJ HAC .
OLP HAC OAC . END
OLP CAH CAQ . ADD
OLP C6 N1 . ADD
OLP C5 N7 . 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
OLP CAH CAQ double 1.390 0.020
OLP CAH CAR single 1.390 0.020
OLP HAH CAH single 1.083 0.020
OLP CAQ CL single 1.795 0.020
OLP CAF CAQ single 1.390 0.020
OLP CAE CAF double 1.390 0.020
OLP HAF CAF single 1.083 0.020
OLP CAG CAE single 1.390 0.020
OLP HAE CAE single 1.083 0.020
OLP CAR CAG double 1.390 0.020
OLP HAG CAG single 1.083 0.020
OLP N6 CAR single 1.400 0.020
OLP C6 N6 double 1.355 0.020
OLP C6 N1 single 1.350 0.020
OLP C5 C6 single 1.490 0.020
OLP N1 C2 double 1.350 0.020
OLP C5 N7 single 1.350 0.020
OLP C4 C5 double 1.490 0.020
OLP N7 C8 double 1.350 0.020
OLP C8 N9 single 1.337 0.020
OLP H8 C8 single 1.083 0.020
OLP CAW N9 single 1.485 0.020
OLP N9 C4 single 1.337 0.020
OLP CAB CAW single 1.524 0.020
OLP CAA CAW single 1.524 0.020
OLP HAW CAW single 1.099 0.020
OLP HAB1 CAB single 1.059 0.020
OLP HAB2 CAB single 1.059 0.020
OLP HAB3 CAB single 1.059 0.020
OLP HAA1 CAA single 1.059 0.020
OLP HAA2 CAA single 1.059 0.020
OLP HAA3 CAA single 1.059 0.020
OLP N3 C4 single 1.337 0.020
OLP C2 N3 single 1.337 0.020
OLP H3 N3 single 1.040 0.020
OLP N2 C2 single 1.350 0.020
OLP CAK N2 single 1.450 0.020
OLP H2 N2 single 1.010 0.020
OLP CAJ CAK single 1.524 0.020
OLP HAK1 CAK single 1.092 0.020
OLP HAK2 CAK single 1.092 0.020
OLP OAC CAJ single 1.432 0.020
OLP HAJ1 CAJ single 1.092 0.020
OLP HAJ2 CAJ single 1.092 0.020
OLP HAC OAC single 0.967 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
OLP CL CAQ CAF 120.000 3.000
OLP CL CAQ CAH 120.000 3.000
OLP CAF CAQ CAH 120.000 3.000
OLP CAQ CAF HAF 120.000 3.000
OLP CAQ CAF CAE 120.000 3.000
OLP HAF CAF CAE 120.000 3.000
OLP CAF CAE HAE 120.000 3.000
OLP CAF CAE CAG 120.000 3.000
OLP HAE CAE CAG 120.000 3.000
OLP CAE CAG HAG 120.000 3.000
OLP CAE CAG CAR 120.000 3.000
OLP HAG CAG CAR 120.000 3.000
OLP CAG CAR CAH 120.000 3.000
OLP CAG CAR N6 120.000 3.000
OLP CAH CAR N6 120.000 3.000
OLP CAR CAH HAH 120.000 3.000
OLP CAR CAH CAQ 120.000 3.000
OLP HAH CAH CAQ 120.000 3.000
OLP CAR N6 C6 120.000 3.000
OLP N6 C6 C5 120.000 3.000
OLP N6 C6 N1 120.000 3.000
OLP C5 C6 N1 120.000 3.000
OLP C6 C5 C4 120.000 3.000
OLP C6 C5 N7 132.000 3.000
OLP C4 C5 N7 108.000 3.000
OLP C5 C4 N9 108.000 3.000
OLP C5 C4 N3 120.000 3.000
OLP N9 C4 N3 132.000 3.000
OLP C4 N9 CAW 126.000 3.000
OLP C4 N9 C8 108.000 3.000
OLP CAW N9 C8 126.000 3.000
OLP N9 CAW HAW 109.470 3.000
OLP N9 CAW CAA 109.500 3.000
OLP N9 CAW CAB 109.500 3.000
OLP HAW CAW CAA 108.340 3.000
OLP HAW CAW CAB 108.340 3.000
OLP CAA CAW CAB 111.000 3.000
OLP CAW CAA HAA3 109.470 3.000
OLP CAW CAA HAA2 109.470 3.000
OLP CAW CAA HAA1 109.470 3.000
OLP HAA3 CAA HAA2 109.470 3.000
OLP HAA3 CAA HAA1 109.470 3.000
OLP HAA2 CAA HAA1 109.470 3.000
OLP CAW CAB HAB3 109.470 3.000
OLP CAW CAB HAB2 109.470 3.000
OLP CAW CAB HAB1 109.470 3.000
OLP HAB3 CAB HAB2 109.470 3.000
OLP HAB3 CAB HAB1 109.470 3.000
OLP HAB2 CAB HAB1 109.470 3.000
OLP N9 C8 H8 126.000 3.000
OLP N9 C8 N7 108.000 3.000
OLP H8 C8 N7 126.000 3.000
OLP C8 N7 C5 108.000 3.000
OLP C4 N3 H3 120.000 3.000
OLP C4 N3 C2 120.000 3.000
OLP H3 N3 C2 120.000 3.000
OLP N3 C2 N1 120.000 3.000
OLP N3 C2 N2 120.000 3.000
OLP N1 C2 N2 120.000 3.000
OLP C2 N1 C6 120.000 3.000
OLP C2 N2 H2 120.000 3.000
OLP C2 N2 CAK 120.000 3.000
OLP H2 N2 CAK 118.500 3.000
OLP N2 CAK HAK1 109.470 3.000
OLP N2 CAK HAK2 109.470 3.000
OLP N2 CAK CAJ 112.000 3.000
OLP HAK1 CAK HAK2 107.900 3.000
OLP HAK1 CAK CAJ 109.470 3.000
OLP HAK2 CAK CAJ 109.470 3.000
OLP CAK CAJ HAJ1 109.470 3.000
OLP CAK CAJ HAJ2 109.470 3.000
OLP CAK CAJ OAC 109.470 3.000
OLP HAJ1 CAJ HAJ2 107.900 3.000
OLP HAJ1 CAJ OAC 109.470 3.000
OLP HAJ2 CAJ OAC 109.470 3.000
OLP CAJ OAC HAC 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
OLP CONST_1 CL CAQ CAF CAE 180.000 0.000 0
OLP CONST_2 CAQ CAF CAE CAG 0.000 0.000 0
OLP CONST_3 CAF CAE CAG CAR 0.000 0.000 0
OLP CONST_4 CAE CAG CAR N6 180.000 0.000 0
OLP CONST_5 CAG CAR CAH CAQ 0.000 0.000 0
OLP CONST_6 CAR CAH CAQ CL 180.000 0.000 0
OLP var_1 CAG CAR N6 C6 135.008 20.000 1
OLP CONST_7 CAR N6 C6 C5 -179.664 0.000 0
OLP CONST_8 N6 C6 N1 C2 180.000 0.000 0
OLP CONST_9 N6 C6 C5 C4 180.000 0.000 0
OLP CONST_10 C6 C5 N7 C8 180.000 0.000 0
OLP CONST_11 C6 C5 C4 N3 0.000 0.000 0
OLP CONST_12 C5 C4 N9 C8 0.000 0.000 0
OLP var_2 C4 N9 CAW CAB 119.711 20.000 1
OLP var_3 N9 CAW CAA HAA1 60.022 20.000 3
OLP var_4 N9 CAW CAB HAB1 -179.993 20.000 3
OLP CONST_13 C4 N9 C8 N7 0.000 0.000 0
OLP CONST_14 N9 C8 N7 C5 0.000 0.000 0
OLP CONST_15 C5 C4 N3 C2 0.000 0.000 0
OLP CONST_16 C4 N3 C2 N2 180.000 0.000 0
OLP CONST_17 N3 C2 N1 C6 0.000 0.000 0
OLP var_5 N3 C2 N2 CAK -179.982 20.000 1
OLP var_6 C2 N2 CAK CAJ 179.978 20.000 3
OLP var_7 N2 CAK CAJ OAC 65.008 20.000 3
OLP var_8 CAK CAJ OAC HAC 179.984 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
OLP chir_01 CAW N9 CAB CAA 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
OLP plan-1 CAH 0.020
OLP plan-1 CAQ 0.020
OLP plan-1 CAR 0.020
OLP plan-1 HAH 0.020
OLP plan-1 CAF 0.020
OLP plan-1 CAE 0.020
OLP plan-1 CAG 0.020
OLP plan-1 CL 0.020
OLP plan-1 HAF 0.020
OLP plan-1 HAE 0.020
OLP plan-1 HAG 0.020
OLP plan-1 N6 0.020
OLP plan-2 N6 0.020
OLP plan-2 CAR 0.020
OLP plan-2 C6 0.020
OLP plan-2 N1 0.020
OLP plan-2 C5 0.020
OLP plan-2 N3 0.020
OLP plan-2 C2 0.020
OLP plan-2 N7 0.020
OLP plan-2 C4 0.020
OLP plan-2 C8 0.020
OLP plan-2 N9 0.020
OLP plan-2 H8 0.020
OLP plan-2 CAW 0.020
OLP plan-2 H3 0.020
OLP plan-2 N2 0.020
OLP plan-2 H2 0.020
OLP plan-3 N2 0.020
OLP plan-3 C2 0.020
OLP plan-3 CAK 0.020
OLP plan-3 H2 0.020
# ------------------------------------------------------
|
