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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
QIG QIG 'N-1H-indazol-5-yl-2-(6-methylpyridin' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_QIG
#
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
QIG C1 C CH3 0.000 0.000 0.000 0.000
QIG H1 H H 0.000 0.253 -0.166 1.015
QIG H1A H H 0.000 -0.332 -0.907 -0.434
QIG H1B H H 0.000 0.852 0.350 -0.523
QIG C2 C CR6 0.000 -1.098 1.029 -0.083
QIG N7 N NRD6 0.000 -2.356 0.639 -0.066
QIG C6 C CR6 0.000 -3.355 1.509 -0.131
QIG C5 C CR16 0.000 -3.099 2.874 -0.233
QIG H5 H H 0.000 -3.916 3.583 -0.291
QIG C4 C CR16 0.000 -1.786 3.312 -0.259
QIG H4 H H 0.000 -1.556 4.368 -0.338
QIG C3 C CR16 0.000 -0.772 2.370 -0.182
QIG H3 H H 0.000 0.265 2.680 -0.200
QIG C8 C CR6 0.000 -4.756 1.023 -0.101
QIG N28 N NRD6 0.000 -5.734 1.907 -0.167
QIG C27 C CR66 0.000 -7.012 1.508 -0.149
QIG C26 C CR16 0.000 -8.074 2.420 -0.224
QIG H26 H H 0.000 -7.877 3.482 -0.303
QIG C25 C CR16 0.000 -9.358 1.962 -0.194
QIG H25 H H 0.000 -10.178 2.668 -0.251
QIG C24 C CR16 0.000 -9.632 0.601 -0.093
QIG H24 H H 0.000 -10.661 0.264 -0.072
QIG C23 C CR16 0.000 -8.622 -0.313 -0.020
QIG H23 H H 0.000 -8.848 -1.369 0.058
QIG C22 C CR66 0.000 -7.294 0.123 -0.046
QIG C10 C CR6 0.000 -6.205 -0.781 0.028
QIG N9 N NRD6 0.000 -4.976 -0.286 -0.003
QIG N11 N NH1 0.000 -6.418 -2.140 0.129
QIG HN11 H H 0.000 -7.356 -2.510 0.066
QIG C12 C CR6 0.000 -5.335 -3.007 0.321
QIG C21 C CR16 0.000 -5.333 -4.247 -0.284
QIG H21 H H 0.000 -6.168 -4.554 -0.903
QIG C20 C CR56 0.000 -4.245 -5.105 -0.092
QIG C19 C CR15 0.000 -3.915 -6.445 -0.567
QIG H19 H H 0.000 -4.524 -7.058 -1.220
QIG N18 N NRD5 0.000 -2.758 -6.772 -0.066
QIG N16 N NR15 0.000 -2.267 -5.731 0.730
QIG HN16 H H 0.000 -1.363 -5.739 1.243
QIG C15 C CR56 0.000 -3.171 -4.698 0.724
QIG C14 C CR16 0.000 -3.201 -3.444 1.327
QIG H14 H H 0.000 -2.379 -3.126 1.956
QIG C13 C CR16 0.000 -4.267 -2.614 1.127
QIG H13 H H 0.000 -4.283 -1.639 1.599
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
QIG C1 n/a C2 START
QIG H1 C1 . .
QIG H1A C1 . .
QIG H1B C1 . .
QIG C2 C1 N7 .
QIG N7 C2 C6 .
QIG C6 N7 C8 .
QIG C5 C6 C4 .
QIG H5 C5 . .
QIG C4 C5 C3 .
QIG H4 C4 . .
QIG C3 C4 H3 .
QIG H3 C3 . .
QIG C8 C6 N28 .
QIG N28 C8 C27 .
QIG C27 N28 C22 .
QIG C26 C27 C25 .
QIG H26 C26 . .
QIG C25 C26 C24 .
QIG H25 C25 . .
QIG C24 C25 C23 .
QIG H24 C24 . .
QIG C23 C24 H23 .
QIG H23 C23 . .
QIG C22 C27 C10 .
QIG C10 C22 N11 .
QIG N9 C10 . .
QIG N11 C10 C12 .
QIG HN11 N11 . .
QIG C12 N11 C21 .
QIG C21 C12 C20 .
QIG H21 C21 . .
QIG C20 C21 C15 .
QIG C19 C20 N18 .
QIG H19 C19 . .
QIG N18 C19 N16 .
QIG N16 N18 HN16 .
QIG HN16 N16 . .
QIG C15 C20 C14 .
QIG C14 C15 C13 .
QIG H14 C14 . .
QIG C13 C14 H13 .
QIG H13 C13 . END
QIG C2 C3 . ADD
QIG C8 N9 . ADD
QIG C12 C13 . ADD
QIG C15 N16 . ADD
QIG C22 C23 . 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
QIG C2 C1 single 1.506 0.020
QIG C2 C3 double 1.390 0.020
QIG N7 C2 single 1.350 0.020
QIG C3 C4 single 1.390 0.020
QIG C4 C5 double 1.390 0.020
QIG C5 C6 single 1.390 0.020
QIG C6 N7 double 1.350 0.020
QIG C8 C6 single 1.487 0.020
QIG C8 N9 double 1.350 0.020
QIG N28 C8 single 1.350 0.020
QIG N9 C10 single 1.350 0.020
QIG N11 C10 single 1.350 0.020
QIG C10 C22 double 1.490 0.020
QIG C12 N11 single 1.350 0.020
QIG C12 C13 double 1.390 0.020
QIG C21 C12 single 1.390 0.020
QIG C13 C14 single 1.390 0.020
QIG C14 C15 double 1.390 0.020
QIG C15 N16 single 1.340 0.020
QIG C15 C20 single 1.490 0.020
QIG N16 N18 single 1.402 0.020
QIG N18 C19 double 1.350 0.020
QIG C19 C20 single 1.440 0.020
QIG C20 C21 double 1.390 0.020
QIG C22 C23 single 1.390 0.020
QIG C22 C27 single 1.490 0.020
QIG C23 C24 double 1.390 0.020
QIG C24 C25 single 1.390 0.020
QIG C25 C26 double 1.390 0.020
QIG C26 C27 single 1.390 0.020
QIG C27 N28 double 1.350 0.020
QIG H1 C1 single 1.059 0.020
QIG H1A C1 single 1.059 0.020
QIG H1B C1 single 1.059 0.020
QIG H3 C3 single 1.083 0.020
QIG H4 C4 single 1.083 0.020
QIG H5 C5 single 1.083 0.020
QIG HN11 N11 single 1.010 0.020
QIG H13 C13 single 1.083 0.020
QIG H14 C14 single 1.083 0.020
QIG HN16 N16 single 1.040 0.020
QIG H19 C19 single 1.083 0.020
QIG H21 C21 single 1.083 0.020
QIG H23 C23 single 1.083 0.020
QIG H24 C24 single 1.083 0.020
QIG H25 C25 single 1.083 0.020
QIG H26 C26 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
QIG H1 C1 H1A 109.470 3.000
QIG H1 C1 H1B 109.470 3.000
QIG H1A C1 H1B 109.470 3.000
QIG H1 C1 C2 109.470 3.000
QIG H1A C1 C2 109.470 3.000
QIG H1B C1 C2 109.470 3.000
QIG C1 C2 N7 120.000 3.000
QIG C1 C2 C3 120.000 3.000
QIG N7 C2 C3 120.000 3.000
QIG C2 N7 C6 120.000 3.000
QIG N7 C6 C5 120.000 3.000
QIG N7 C6 C8 120.000 3.000
QIG C5 C6 C8 120.000 3.000
QIG C6 C5 H5 120.000 3.000
QIG C6 C5 C4 120.000 3.000
QIG H5 C5 C4 120.000 3.000
QIG C5 C4 H4 120.000 3.000
QIG C5 C4 C3 120.000 3.000
QIG H4 C4 C3 120.000 3.000
QIG C4 C3 H3 120.000 3.000
QIG C4 C3 C2 120.000 3.000
QIG H3 C3 C2 120.000 3.000
QIG C6 C8 N28 120.000 3.000
QIG C6 C8 N9 120.000 3.000
QIG N28 C8 N9 120.000 3.000
QIG C8 N28 C27 120.000 3.000
QIG N28 C27 C26 120.000 3.000
QIG N28 C27 C22 120.000 3.000
QIG C26 C27 C22 120.000 3.000
QIG C27 C26 H26 120.000 3.000
QIG C27 C26 C25 120.000 3.000
QIG H26 C26 C25 120.000 3.000
QIG C26 C25 H25 120.000 3.000
QIG C26 C25 C24 120.000 3.000
QIG H25 C25 C24 120.000 3.000
QIG C25 C24 H24 120.000 3.000
QIG C25 C24 C23 120.000 3.000
QIG H24 C24 C23 120.000 3.000
QIG C24 C23 H23 120.000 3.000
QIG C24 C23 C22 120.000 3.000
QIG H23 C23 C22 120.000 3.000
QIG C27 C22 C10 120.000 3.000
QIG C27 C22 C23 120.000 3.000
QIG C10 C22 C23 120.000 3.000
QIG C22 C10 N9 120.000 3.000
QIG C22 C10 N11 120.000 3.000
QIG N9 C10 N11 120.000 3.000
QIG C10 N9 C8 120.000 3.000
QIG C10 N11 HN11 120.000 3.000
QIG C10 N11 C12 120.000 3.000
QIG HN11 N11 C12 120.000 3.000
QIG N11 C12 C21 120.000 3.000
QIG N11 C12 C13 120.000 3.000
QIG C21 C12 C13 120.000 3.000
QIG C12 C21 H21 120.000 3.000
QIG C12 C21 C20 120.000 3.000
QIG H21 C21 C20 120.000 3.000
QIG C21 C20 C19 126.000 3.000
QIG C21 C20 C15 120.000 3.000
QIG C19 C20 C15 120.000 3.000
QIG C20 C19 H19 108.000 3.000
QIG C20 C19 N18 108.000 3.000
QIG H19 C19 N18 126.000 3.000
QIG C19 N18 N16 108.000 3.000
QIG N18 N16 HN16 108.000 3.000
QIG N18 N16 C15 108.000 3.000
QIG HN16 N16 C15 126.000 3.000
QIG C20 C15 C14 120.000 3.000
QIG C20 C15 N16 108.000 3.000
QIG C14 C15 N16 132.000 3.000
QIG C15 C14 H14 120.000 3.000
QIG C15 C14 C13 120.000 3.000
QIG H14 C14 C13 120.000 3.000
QIG C14 C13 H13 120.000 3.000
QIG C14 C13 C12 120.000 3.000
QIG H13 C13 C12 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
QIG var_1 H1B C1 C2 N7 149.693 20.000 1
QIG CONST_1 C1 C2 C3 C4 180.000 0.000 0
QIG CONST_2 C1 C2 N7 C6 180.000 0.000 0
QIG CONST_3 C2 N7 C6 C8 180.000 0.000 0
QIG CONST_4 N7 C6 C5 C4 0.000 0.000 0
QIG CONST_5 C6 C5 C4 C3 0.000 0.000 0
QIG CONST_6 C5 C4 C3 C2 0.000 0.000 0
QIG CONST_7 N7 C6 C8 N28 180.000 0.000 0
QIG CONST_8 C6 C8 N9 C10 180.000 0.000 0
QIG CONST_9 C6 C8 N28 C27 180.000 0.000 0
QIG CONST_10 C8 N28 C27 C22 0.000 0.000 0
QIG CONST_11 N28 C27 C26 C25 180.000 0.000 0
QIG CONST_12 C27 C26 C25 C24 0.000 0.000 0
QIG CONST_13 C26 C25 C24 C23 0.000 0.000 0
QIG CONST_14 C25 C24 C23 C22 0.000 0.000 0
QIG CONST_15 N28 C27 C22 C10 0.000 0.000 0
QIG CONST_16 C27 C22 C23 C24 0.000 0.000 0
QIG CONST_17 C27 C22 C10 N11 180.000 0.000 0
QIG CONST_18 C22 C10 N9 C8 0.000 0.000 0
QIG var_2 C22 C10 N11 C12 -174.289 20.000 1
QIG var_3 C10 N11 C12 C21 -143.528 20.000 1
QIG CONST_19 N11 C12 C13 C14 180.000 0.000 0
QIG CONST_20 N11 C12 C21 C20 180.000 0.000 0
QIG CONST_21 C12 C21 C20 C15 0.000 0.000 0
QIG CONST_22 C21 C20 C19 N18 180.000 0.000 0
QIG CONST_23 C20 C19 N18 N16 0.000 0.000 0
QIG CONST_24 C19 N18 N16 C15 0.000 0.000 0
QIG CONST_25 C21 C20 C15 C14 0.000 0.000 0
QIG CONST_26 C20 C15 N16 N18 0.000 0.000 0
QIG CONST_27 C20 C15 C14 C13 0.000 0.000 0
QIG CONST_28 C15 C14 C13 C12 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
QIG plan-1 C2 0.020
QIG plan-1 C1 0.020
QIG plan-1 C3 0.020
QIG plan-1 N7 0.020
QIG plan-1 C4 0.020
QIG plan-1 C5 0.020
QIG plan-1 C6 0.020
QIG plan-1 H3 0.020
QIG plan-1 H4 0.020
QIG plan-1 H5 0.020
QIG plan-1 C8 0.020
QIG plan-2 C8 0.020
QIG plan-2 C6 0.020
QIG plan-2 N9 0.020
QIG plan-2 N28 0.020
QIG plan-2 C10 0.020
QIG plan-2 N11 0.020
QIG plan-2 C22 0.020
QIG plan-2 C23 0.020
QIG plan-2 C27 0.020
QIG plan-2 C24 0.020
QIG plan-2 C25 0.020
QIG plan-2 C26 0.020
QIG plan-2 H23 0.020
QIG plan-2 H24 0.020
QIG plan-2 H25 0.020
QIG plan-2 H26 0.020
QIG plan-2 HN11 0.020
QIG plan-3 N11 0.020
QIG plan-3 C10 0.020
QIG plan-3 C12 0.020
QIG plan-3 HN11 0.020
QIG plan-4 C12 0.020
QIG plan-4 N11 0.020
QIG plan-4 C13 0.020
QIG plan-4 C21 0.020
QIG plan-4 C14 0.020
QIG plan-4 H13 0.020
QIG plan-4 C15 0.020
QIG plan-4 H14 0.020
QIG plan-4 N16 0.020
QIG plan-4 C20 0.020
QIG plan-4 N18 0.020
QIG plan-4 C19 0.020
QIG plan-4 HN16 0.020
QIG plan-4 H19 0.020
QIG plan-4 H21 0.020
QIG plan-4 HN11 0.020
# ------------------------------------------------------
|
