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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
QMS QMS 'N-(QUINOLIN-8-YL)METHANESULFONAMIDE ' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QMS
#
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
QMS O1 O OS 0.000 0.000 0.000 0.000
QMS S1 S ST 0.000 -1.099 0.846 0.310
QMS O2 O OS 0.000 -1.196 2.173 -0.190
QMS C7 C CH3 0.000 -1.532 0.761 2.070
QMS H73 H H 0.000 -1.628 -0.254 2.395
QMS H72 H H 0.000 -0.781 1.227 2.674
QMS H71 H H 0.000 -2.461 1.256 2.263
QMS N1 N NH1 0.000 -2.370 0.082 -0.428
QMS HN1 H H 0.000 -2.206 -0.741 -0.990
QMS C3 C CR6 0.000 -3.665 0.575 -0.274
QMS C4 C CR66 0.000 -4.760 -0.313 -0.203
QMS C5 C CR66 0.000 -6.064 0.216 -0.040
QMS C6 C CR16 0.000 -6.248 1.606 0.036
QMS H6 H H 0.000 -7.244 2.015 0.156
QMS C1 C CR16 0.000 -5.173 2.439 -0.042
QMS H1 H H 0.000 -5.322 3.510 0.017
QMS C2 C CR16 0.000 -3.885 1.933 -0.195
QMS H2 H H 0.000 -3.046 2.615 -0.254
QMS C10 C CR16 0.000 -7.155 -0.672 0.036
QMS H10 H H 0.000 -8.166 -0.303 0.156
QMS C9 C CR16 0.000 -6.902 -2.011 -0.047
QMS H9 H H 0.000 -7.719 -2.721 0.008
QMS C8 C CR16 0.000 -5.594 -2.464 -0.201
QMS H8 H H 0.000 -5.409 -3.529 -0.265
QMS N2 N NRD6 0.000 -4.581 -1.635 -0.270
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
QMS O1 n/a S1 START
QMS S1 O1 N1 .
QMS O2 S1 . .
QMS C7 S1 H71 .
QMS H73 C7 . .
QMS H72 C7 . .
QMS H71 C7 . .
QMS N1 S1 C3 .
QMS HN1 N1 . .
QMS C3 N1 C4 .
QMS C4 C3 C5 .
QMS C5 C4 C10 .
QMS C6 C5 C1 .
QMS H6 C6 . .
QMS C1 C6 C2 .
QMS H1 C1 . .
QMS C2 C1 H2 .
QMS H2 C2 . .
QMS C10 C5 C9 .
QMS H10 C10 . .
QMS C9 C10 C8 .
QMS H9 C9 . .
QMS C8 C9 N2 .
QMS H8 C8 . .
QMS N2 C8 . END
QMS C3 C2 . ADD
QMS C4 N2 . 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
QMS O2 S1 double 1.436 0.020
QMS S1 O1 double 1.436 0.020
QMS C7 S1 single 1.662 0.020
QMS N1 S1 single 1.600 0.020
QMS H71 C7 single 1.059 0.020
QMS H72 C7 single 1.059 0.020
QMS H73 C7 single 1.059 0.020
QMS C3 N1 single 1.350 0.020
QMS HN1 N1 single 1.010 0.020
QMS C3 C2 double 1.390 0.020
QMS C4 C3 single 1.490 0.020
QMS C2 C1 single 1.390 0.020
QMS H2 C2 single 1.083 0.020
QMS C4 N2 single 1.350 0.020
QMS C5 C4 double 1.490 0.020
QMS N2 C8 double 1.337 0.020
QMS C8 C9 single 1.390 0.020
QMS H8 C8 single 1.083 0.020
QMS C9 C10 double 1.390 0.020
QMS H9 C9 single 1.083 0.020
QMS C10 C5 single 1.390 0.020
QMS H10 C10 single 1.083 0.020
QMS C6 C5 single 1.390 0.020
QMS C1 C6 double 1.390 0.020
QMS H6 C6 single 1.083 0.020
QMS H1 C1 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
QMS O1 S1 O2 109.500 3.000
QMS O1 S1 C7 109.500 3.000
QMS O1 S1 N1 109.500 3.000
QMS O2 S1 C7 109.500 3.000
QMS O2 S1 N1 109.500 3.000
QMS C7 S1 N1 109.500 3.000
QMS S1 C7 H73 109.500 3.000
QMS S1 C7 H72 109.500 3.000
QMS S1 C7 H71 109.500 3.000
QMS H73 C7 H72 109.470 3.000
QMS H73 C7 H71 109.470 3.000
QMS H72 C7 H71 109.470 3.000
QMS S1 N1 HN1 120.000 3.000
QMS S1 N1 C3 120.000 3.000
QMS HN1 N1 C3 120.000 3.000
QMS N1 C3 C4 120.000 3.000
QMS N1 C3 C2 120.000 3.000
QMS C4 C3 C2 120.000 3.000
QMS C3 C4 C5 120.000 3.000
QMS C3 C4 N2 120.000 3.000
QMS C5 C4 N2 120.000 3.000
QMS C4 C5 C6 120.000 3.000
QMS C4 C5 C10 120.000 3.000
QMS C6 C5 C10 120.000 3.000
QMS C5 C6 H6 120.000 3.000
QMS C5 C6 C1 120.000 3.000
QMS H6 C6 C1 120.000 3.000
QMS C6 C1 H1 120.000 3.000
QMS C6 C1 C2 120.000 3.000
QMS H1 C1 C2 120.000 3.000
QMS C1 C2 H2 120.000 3.000
QMS C1 C2 C3 120.000 3.000
QMS H2 C2 C3 120.000 3.000
QMS C5 C10 H10 120.000 3.000
QMS C5 C10 C9 120.000 3.000
QMS H10 C10 C9 120.000 3.000
QMS C10 C9 H9 120.000 3.000
QMS C10 C9 C8 120.000 3.000
QMS H9 C9 C8 120.000 3.000
QMS C9 C8 H8 120.000 3.000
QMS C9 C8 N2 120.000 3.000
QMS H8 C8 N2 120.000 3.000
QMS C8 N2 C4 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
QMS var_1 O1 S1 C7 H71 -169.682 20.000 1
QMS var_2 O1 S1 N1 C3 175.799 20.000 1
QMS var_3 S1 N1 C3 C4 -144.723 20.000 1
QMS CONST_1 N1 C3 C2 C1 180.000 0.000 0
QMS CONST_2 N1 C3 C4 C5 180.000 0.000 0
QMS CONST_3 C3 C4 N2 C8 180.000 0.000 0
QMS CONST_4 C3 C4 C5 C10 180.000 0.000 0
QMS CONST_5 C4 C5 C6 C1 0.000 0.000 0
QMS CONST_6 C5 C6 C1 C2 0.000 0.000 0
QMS CONST_7 C6 C1 C2 C3 0.000 0.000 0
QMS CONST_8 C4 C5 C10 C9 0.000 0.000 0
QMS CONST_9 C5 C10 C9 C8 0.000 0.000 0
QMS CONST_10 C10 C9 C8 N2 0.000 0.000 0
QMS CONST_11 C9 C8 N2 C4 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
QMS chir_01 S1 O2 O1 C7 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
QMS plan-1 N1 0.020
QMS plan-1 S1 0.020
QMS plan-1 C3 0.020
QMS plan-1 HN1 0.020
QMS plan-2 C3 0.020
QMS plan-2 N1 0.020
QMS plan-2 C2 0.020
QMS plan-2 C4 0.020
QMS plan-2 C6 0.020
QMS plan-2 C1 0.020
QMS plan-2 H2 0.020
QMS plan-2 N2 0.020
QMS plan-2 C5 0.020
QMS plan-2 C8 0.020
QMS plan-2 C9 0.020
QMS plan-2 C10 0.020
QMS plan-2 H8 0.020
QMS plan-2 H9 0.020
QMS plan-2 H10 0.020
QMS plan-2 H6 0.020
QMS plan-2 H1 0.020
QMS plan-2 HN1 0.020
# ------------------------------------------------------
|
