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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
UN9 UN9 'N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-' non-polymer 27 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UN9
#
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
UN9 CL1 CL CL 0.000 0.000 0.000 0.000
UN9 C7 C CR6 0.000 0.000 0.000 0.000
UN9 N8 N NRD6 0.000 0.000 0.000 0.000
UN9 C2 C CR66 0.000 0.000 0.000 0.000
UN9 C1 C CR16 0.000 0.000 0.000 0.000
UN9 H1 H H 0.000 0.000 0.000 0.000
UN9 C6 C CR16 0.000 0.000 0.000 0.000
UN9 H6 H H 0.000 0.000 0.000 0.000
UN9 C5 C CR16 0.000 0.000 0.000 0.000
UN9 H5 H H 0.000 0.000 0.000 0.000
UN9 C4 C CR16 0.000 0.000 0.000 0.000
UN9 H4 H H 0.000 0.000 0.000 0.000
UN9 C3 C CR66 0.000 0.000 0.000 0.000
UN9 C10 C CR6 0.000 0.000 0.000 0.000
UN9 O19 O OH1 0.000 0.000 0.000 0.000
UN9 HO19 H H 0.000 0.000 0.000 0.000
UN9 C9 C CR6 0.000 0.000 0.000 0.000
UN9 C12 C C 0.000 0.000 0.000 0.000
UN9 O13 O O 0.000 0.000 0.000 0.000
UN9 N14 N NH1 0.000 0.000 0.000 0.000
UN9 HN14 H H 0.000 0.000 0.000 0.000
UN9 C15 C CH2 0.000 0.000 0.000 0.000
UN9 H151 H H 0.000 0.000 0.000 0.000
UN9 H152 H H 0.000 0.000 0.000 0.000
UN9 C16 C C 0.000 0.000 0.000 0.000
UN9 O18 O OC -0.500 0.000 0.000 0.000
UN9 O17 O OC -0.500 0.000 0.000 0.000
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
UN9 CL1 n/a C7 START
UN9 C7 CL1 C2 .
UN9 N8 C7 . .
UN9 C2 C7 C1 .
UN9 C1 C2 C6 .
UN9 H1 C1 . .
UN9 C6 C1 C5 .
UN9 H6 C6 . .
UN9 C5 C6 C4 .
UN9 H5 C5 . .
UN9 C4 C5 C3 .
UN9 H4 C4 . .
UN9 C3 C4 C10 .
UN9 C10 C3 C9 .
UN9 O19 C10 HO19 .
UN9 HO19 O19 . .
UN9 C9 C10 C12 .
UN9 C12 C9 N14 .
UN9 O13 C12 . .
UN9 N14 C12 C15 .
UN9 HN14 N14 . .
UN9 C15 N14 C16 .
UN9 H151 C15 . .
UN9 H152 C15 . .
UN9 C16 C15 O17 .
UN9 O18 C16 . .
UN9 O17 C16 . END
UN9 C9 N8 . ADD
UN9 C2 C3 . 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
UN9 O18 C16 deloc 1.250 0.020
UN9 O17 C16 deloc 1.250 0.020
UN9 C16 C15 single 1.510 0.020
UN9 C15 N14 single 1.450 0.020
UN9 H151 C15 single 1.092 0.020
UN9 H152 C15 single 1.092 0.020
UN9 N14 C12 single 1.330 0.020
UN9 HN14 N14 single 1.010 0.020
UN9 O13 C12 double 1.220 0.020
UN9 C12 C9 single 1.500 0.020
UN9 C9 N8 single 1.350 0.020
UN9 C9 C10 double 1.487 0.020
UN9 N8 C7 double 1.350 0.020
UN9 C7 CL1 single 1.795 0.020
UN9 C2 C7 single 1.490 0.020
UN9 C2 C3 single 1.490 0.020
UN9 C1 C2 double 1.390 0.020
UN9 O19 C10 single 1.362 0.020
UN9 C10 C3 single 1.490 0.020
UN9 HO19 O19 single 0.967 0.020
UN9 C3 C4 double 1.390 0.020
UN9 C4 C5 single 1.390 0.020
UN9 H4 C4 single 1.083 0.020
UN9 C5 C6 double 1.390 0.020
UN9 H5 C5 single 1.083 0.020
UN9 C6 C1 single 1.390 0.020
UN9 H6 C6 single 1.083 0.020
UN9 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
UN9 CL1 C7 N8 120.000 3.000
UN9 CL1 C7 C2 120.000 3.000
UN9 N8 C7 C2 120.000 3.000
UN9 C7 N8 C9 120.000 3.000
UN9 C7 C2 C1 120.000 3.000
UN9 C7 C2 C3 120.000 3.000
UN9 C1 C2 C3 120.000 3.000
UN9 C2 C1 H1 120.000 3.000
UN9 C2 C1 C6 120.000 3.000
UN9 H1 C1 C6 120.000 3.000
UN9 C1 C6 H6 120.000 3.000
UN9 C1 C6 C5 120.000 3.000
UN9 H6 C6 C5 120.000 3.000
UN9 C6 C5 H5 120.000 3.000
UN9 C6 C5 C4 120.000 3.000
UN9 H5 C5 C4 120.000 3.000
UN9 C5 C4 H4 120.000 3.000
UN9 C5 C4 C3 120.000 3.000
UN9 H4 C4 C3 120.000 3.000
UN9 C4 C3 C10 120.000 3.000
UN9 C4 C3 C2 120.000 3.000
UN9 C10 C3 C2 120.000 3.000
UN9 C3 C10 O19 120.000 3.000
UN9 C3 C10 C9 120.000 3.000
UN9 O19 C10 C9 120.000 3.000
UN9 C10 O19 HO19 109.470 3.000
UN9 C10 C9 C12 120.000 3.000
UN9 C10 C9 N8 120.000 3.000
UN9 C12 C9 N8 120.000 3.000
UN9 C9 C12 O13 120.500 3.000
UN9 C9 C12 N14 120.000 3.000
UN9 O13 C12 N14 123.000 3.000
UN9 C12 N14 HN14 120.000 3.000
UN9 C12 N14 C15 121.500 3.000
UN9 HN14 N14 C15 118.500 3.000
UN9 N14 C15 H151 109.470 3.000
UN9 N14 C15 H152 109.470 3.000
UN9 N14 C15 C16 111.600 3.000
UN9 H151 C15 H152 107.900 3.000
UN9 H151 C15 C16 109.470 3.000
UN9 H152 C15 C16 109.470 3.000
UN9 C15 C16 O18 118.500 3.000
UN9 C15 C16 O17 118.500 3.000
UN9 O18 C16 O17 123.000 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
UN9 CONST_1 CL1 C7 N8 C9 0.000 0.000 0
UN9 CONST_2 CL1 C7 C2 C1 0.000 0.000 0
UN9 CONST_3 C7 C2 C3 C4 0.000 0.000 0
UN9 CONST_4 C7 C2 C1 C6 0.000 0.000 0
UN9 CONST_5 C2 C1 C6 C5 0.000 0.000 0
UN9 CONST_6 C1 C6 C5 C4 0.000 0.000 0
UN9 CONST_7 C6 C5 C4 C3 0.000 0.000 0
UN9 CONST_8 C5 C4 C3 C10 0.000 0.000 0
UN9 CONST_9 C4 C3 C10 C9 0.000 0.000 0
UN9 var_1 C3 C10 O19 HO19 0.000 20.000 1
UN9 CONST_10 C3 C10 C9 C12 0.000 0.000 0
UN9 CONST_11 C10 C9 N8 C7 0.000 0.000 0
UN9 var_2 C10 C9 C12 N14 0.000 20.000 1
UN9 CONST_12 C9 C12 N14 C15 0.000 0.000 0
UN9 var_3 C12 N14 C15 C16 0.000 20.000 3
UN9 var_4 N14 C15 C16 O17 0.000 20.000 3
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
UN9 plan-1 C16 0.020
UN9 plan-1 O18 0.020
UN9 plan-1 O17 0.020
UN9 plan-1 C15 0.020
UN9 plan-2 N14 0.020
UN9 plan-2 C15 0.020
UN9 plan-2 C12 0.020
UN9 plan-2 HN14 0.020
UN9 plan-3 C12 0.020
UN9 plan-3 N14 0.020
UN9 plan-3 O13 0.020
UN9 plan-3 C9 0.020
UN9 plan-3 HN14 0.020
UN9 plan-4 C9 0.020
UN9 plan-4 C12 0.020
UN9 plan-4 N8 0.020
UN9 plan-4 C10 0.020
UN9 plan-4 C7 0.020
UN9 plan-4 CL1 0.020
UN9 plan-4 C2 0.020
UN9 plan-4 C3 0.020
UN9 plan-4 C1 0.020
UN9 plan-4 C4 0.020
UN9 plan-4 C5 0.020
UN9 plan-4 C6 0.020
UN9 plan-4 O19 0.020
UN9 plan-4 H4 0.020
UN9 plan-4 H5 0.020
UN9 plan-4 H6 0.020
UN9 plan-4 H1 0.020
# ------------------------------------------------------
|
