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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
QL2 QL2 '6-[(3,5-difluorophenyl)amino]-9-ethy' non-polymer 32 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QL2
#
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
QL2 FAF F F 0.000 0.000 0.000 0.000
QL2 CAU C CR6 0.000 -1.224 -0.392 -0.414
QL2 CAI C CR16 0.000 -1.388 -1.628 -1.018
QL2 HAI H H 0.000 -0.533 -2.279 -1.157
QL2 CAK C CR16 0.000 -2.315 0.441 -0.235
QL2 HAK H H 0.000 -2.188 1.407 0.237
QL2 CAV C CR6 0.000 -3.574 0.036 -0.662
QL2 CAJ C CR16 0.000 -3.734 -1.203 -1.267
QL2 HAJ H H 0.000 -4.715 -1.520 -1.601
QL2 CAT C CR6 0.000 -2.641 -2.033 -1.445
QL2 FAE F F 0.000 -2.797 -3.239 -2.033
QL2 N6 N NH1 0.000 -4.676 0.876 -0.482
QL2 HN6 H H 0.000 -4.568 1.877 -0.563
QL2 C6 C CR6 0.000 -5.919 0.335 -0.194
QL2 N1 N NRD6 0.000 -6.057 -0.965 0.026
QL2 C5 C CR56 0.000 -7.061 1.153 -0.128
QL2 N7 N NRD5 0.000 -7.293 2.476 -0.291
QL2 C8 C CR15 0.000 -8.561 2.719 -0.119
QL2 H8 H H 0.000 -9.021 3.697 -0.192
QL2 N9 N NR5 0.000 -9.223 1.565 0.167
QL2 CAL C CH2 0.000 -10.660 1.429 0.424
QL2 HAL H H 0.000 -11.014 0.478 0.021
QL2 HALA H H 0.000 -11.195 2.250 -0.059
QL2 CAA C CH3 0.000 -10.913 1.471 1.933
QL2 HAAB H H 0.000 -10.395 0.675 2.404
QL2 HAAA H H 0.000 -10.570 2.394 2.327
QL2 HAA H H 0.000 -11.951 1.374 2.123
QL2 C4 C CR56 0.000 -8.298 0.549 0.167
QL2 N3 N NRD6 0.000 -8.346 -0.759 0.374
QL2 C2 C CR6 0.000 -7.246 -1.493 0.303
QL2 CAS C CSP 0.000 -7.339 -2.903 0.533
QL2 N2 N NS 0.000 -7.414 -4.023 0.715
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
QL2 FAF n/a CAU START
QL2 CAU FAF CAK .
QL2 CAI CAU HAI .
QL2 HAI CAI . .
QL2 CAK CAU CAV .
QL2 HAK CAK . .
QL2 CAV CAK N6 .
QL2 CAJ CAV CAT .
QL2 HAJ CAJ . .
QL2 CAT CAJ FAE .
QL2 FAE CAT . .
QL2 N6 CAV C6 .
QL2 HN6 N6 . .
QL2 C6 N6 C5 .
QL2 N1 C6 . .
QL2 C5 C6 N7 .
QL2 N7 C5 C8 .
QL2 C8 N7 N9 .
QL2 H8 C8 . .
QL2 N9 C8 C4 .
QL2 CAL N9 CAA .
QL2 HAL CAL . .
QL2 HALA CAL . .
QL2 CAA CAL HAA .
QL2 HAAB CAA . .
QL2 HAAA CAA . .
QL2 HAA CAA . .
QL2 C4 N9 N3 .
QL2 N3 C4 C2 .
QL2 C2 N3 CAS .
QL2 CAS C2 N2 .
QL2 N2 CAS . END
QL2 N1 C2 . ADD
QL2 C4 C5 . ADD
QL2 CAI CAT . 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
QL2 N1 C2 double 1.350 0.020
QL2 N1 C6 single 1.350 0.020
QL2 C2 N3 single 1.350 0.020
QL2 CAS C2 single 1.285 0.020
QL2 N2 CAS triple 1.158 0.020
QL2 N3 C4 double 1.355 0.020
QL2 C4 C5 single 1.490 0.020
QL2 C4 N9 single 1.337 0.020
QL2 C5 C6 double 1.490 0.020
QL2 N7 C5 single 1.350 0.020
QL2 C6 N6 single 1.350 0.020
QL2 N6 CAV single 1.350 0.020
QL2 HN6 N6 single 1.010 0.020
QL2 C8 N7 double 1.350 0.020
QL2 N9 C8 single 1.337 0.020
QL2 H8 C8 single 1.083 0.020
QL2 CAL N9 single 1.462 0.020
QL2 CAA CAL single 1.513 0.020
QL2 HAA CAA single 1.059 0.020
QL2 HAAA CAA single 1.059 0.020
QL2 HAAB CAA single 1.059 0.020
QL2 FAE CAT single 1.345 0.020
QL2 CAU FAF single 1.345 0.020
QL2 CAI CAT double 1.390 0.020
QL2 CAI CAU single 1.390 0.020
QL2 HAI CAI single 1.083 0.020
QL2 CAT CAJ single 1.390 0.020
QL2 CAJ CAV double 1.390 0.020
QL2 HAJ CAJ single 1.083 0.020
QL2 CAK CAU double 1.390 0.020
QL2 CAV CAK single 1.390 0.020
QL2 HAK CAK single 1.083 0.020
QL2 HAL CAL single 1.092 0.020
QL2 HALA CAL single 1.092 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
QL2 FAF CAU CAI 120.000 3.000
QL2 FAF CAU CAK 120.000 3.000
QL2 CAI CAU CAK 120.000 3.000
QL2 CAU CAI HAI 120.000 3.000
QL2 CAU CAI CAT 120.000 3.000
QL2 HAI CAI CAT 120.000 3.000
QL2 CAU CAK HAK 120.000 3.000
QL2 CAU CAK CAV 120.000 3.000
QL2 HAK CAK CAV 120.000 3.000
QL2 CAK CAV CAJ 120.000 3.000
QL2 CAK CAV N6 120.000 3.000
QL2 CAJ CAV N6 120.000 3.000
QL2 CAV CAJ HAJ 120.000 3.000
QL2 CAV CAJ CAT 120.000 3.000
QL2 HAJ CAJ CAT 120.000 3.000
QL2 CAJ CAT FAE 120.000 3.000
QL2 CAJ CAT CAI 120.000 3.000
QL2 FAE CAT CAI 120.000 3.000
QL2 CAV N6 HN6 120.000 3.000
QL2 CAV N6 C6 120.000 3.000
QL2 HN6 N6 C6 120.000 3.000
QL2 N6 C6 N1 120.000 3.000
QL2 N6 C6 C5 120.000 3.000
QL2 N1 C6 C5 120.000 3.000
QL2 C6 N1 C2 120.000 3.000
QL2 C6 C5 N7 132.000 3.000
QL2 C6 C5 C4 120.000 3.000
QL2 N7 C5 C4 108.000 3.000
QL2 C5 N7 C8 108.000 3.000
QL2 N7 C8 H8 126.000 3.000
QL2 N7 C8 N9 108.000 3.000
QL2 H8 C8 N9 126.000 3.000
QL2 C8 N9 CAL 126.000 3.000
QL2 C8 N9 C4 108.000 3.000
QL2 CAL N9 C4 126.000 3.000
QL2 N9 CAL HAL 109.500 3.000
QL2 N9 CAL HALA 109.500 3.000
QL2 N9 CAL CAA 109.500 3.000
QL2 HAL CAL HALA 107.900 3.000
QL2 HAL CAL CAA 109.470 3.000
QL2 HALA CAL CAA 109.470 3.000
QL2 CAL CAA HAAB 109.470 3.000
QL2 CAL CAA HAAA 109.470 3.000
QL2 CAL CAA HAA 109.470 3.000
QL2 HAAB CAA HAAA 109.470 3.000
QL2 HAAB CAA HAA 109.470 3.000
QL2 HAAA CAA HAA 109.470 3.000
QL2 N9 C4 N3 132.000 3.000
QL2 N9 C4 C5 108.000 3.000
QL2 N3 C4 C5 120.000 3.000
QL2 C4 N3 C2 120.000 3.000
QL2 N3 C2 CAS 120.000 3.000
QL2 N3 C2 N1 120.000 3.000
QL2 CAS C2 N1 120.000 3.000
QL2 C2 CAS N2 180.000 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
QL2 CONST_1 FAF CAU CAI CAT 180.000 0.000 0
QL2 CONST_2 CAU CAI CAT CAJ 0.000 0.000 0
QL2 CONST_3 FAF CAU CAK CAV 180.000 0.000 0
QL2 CONST_4 CAU CAK CAV N6 180.000 0.000 0
QL2 CONST_5 CAK CAV CAJ CAT 0.000 0.000 0
QL2 CONST_6 CAV CAJ CAT FAE 180.000 0.000 0
QL2 var_1 CAK CAV N6 C6 -144.716 20.000 1
QL2 var_2 CAV N6 C6 C5 -174.274 20.000 1
QL2 CONST_7 N6 C6 N1 C2 180.000 0.000 0
QL2 CONST_8 C6 N1 C2 N3 0.000 0.000 0
QL2 CONST_9 N6 C6 C5 N7 0.000 0.000 0
QL2 CONST_10 C6 C5 N7 C8 180.000 0.000 0
QL2 CONST_11 C5 N7 C8 N9 0.000 0.000 0
QL2 CONST_12 N7 C8 N9 C4 0.000 0.000 0
QL2 var_3 C8 N9 CAL CAA -95.065 20.000 1
QL2 var_4 N9 CAL CAA HAA 179.976 20.000 3
QL2 CONST_13 C8 N9 C4 N3 180.000 0.000 0
QL2 CONST_14 N9 C4 C5 C6 180.000 0.000 0
QL2 CONST_15 N9 C4 N3 C2 180.000 0.000 0
QL2 CONST_16 C4 N3 C2 CAS 180.000 0.000 0
QL2 var_5 N3 C2 CAS N2 60.840 20.000 1
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
QL2 plan-1 N1 0.020
QL2 plan-1 C2 0.020
QL2 plan-1 C6 0.020
QL2 plan-1 N3 0.020
QL2 plan-1 CAS 0.020
QL2 plan-1 C4 0.020
QL2 plan-1 C5 0.020
QL2 plan-1 N9 0.020
QL2 plan-1 N7 0.020
QL2 plan-1 C8 0.020
QL2 plan-1 N6 0.020
QL2 plan-1 H8 0.020
QL2 plan-1 CAL 0.020
QL2 plan-1 HN6 0.020
QL2 plan-2 N6 0.020
QL2 plan-2 C6 0.020
QL2 plan-2 CAV 0.020
QL2 plan-2 HN6 0.020
QL2 plan-3 CAI 0.020
QL2 plan-3 CAT 0.020
QL2 plan-3 CAU 0.020
QL2 plan-3 HAI 0.020
QL2 plan-3 CAJ 0.020
QL2 plan-3 CAK 0.020
QL2 plan-3 CAV 0.020
QL2 plan-3 HAJ 0.020
QL2 plan-3 HAK 0.020
QL2 plan-3 FAE 0.020
QL2 plan-3 FAF 0.020
QL2 plan-3 N6 0.020
QL2 plan-3 HN6 0.020
# ------------------------------------------------------
|
