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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
IDZ IDZ '3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE' non-polymer 28 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IDZ
#
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
IDZ H16 H H 0.000 0.070 -0.005 -0.003
IDZ N16 N NR15 0.000 -0.968 0.061 0.000
IDZ C17 C CR56 0.000 -1.689 1.229 0.005
IDZ C5 C CR56 0.000 -3.050 0.871 -0.001
IDZ C4 C CR16 0.000 -4.029 1.864 -0.001
IDZ H4 H H 0.000 -5.078 1.593 -0.001
IDZ C3 C CR16 0.000 -3.662 3.180 -0.001
IDZ H3 H H 0.000 -4.424 3.950 -0.002
IDZ C2 C CR16 0.000 -2.321 3.539 0.000
IDZ H2 H H 0.000 -2.046 4.586 0.002
IDZ C1 C CR16 0.000 -1.338 2.576 -0.001
IDZ H1 H H 0.000 -0.294 2.865 -0.006
IDZ NAI N NRD5 0.000 -1.847 -1.026 -0.001
IDZ C6 C CR5 0.000 -3.089 -0.598 -0.001
IDZ C7 C CR5 0.000 -4.303 -1.439 -0.001
IDZ NAL N NRD5 0.000 -5.534 -0.986 0.005
IDZ C14 C CR56 0.000 -6.401 -2.027 0.000
IDZ C9 C CR56 0.000 -5.636 -3.207 0.000
IDZ N8 N NR15 0.000 -4.312 -2.808 -0.001
IDZ H8 H H 0.000 -3.480 -3.431 -0.002
IDZ C13 C CR16 0.000 -7.797 -2.114 -0.001
IDZ H13 H H 0.000 -8.398 -1.213 -0.003
IDZ C12 C CR16 0.000 -8.405 -3.348 0.000
IDZ H12 H H 0.000 -9.486 -3.414 0.001
IDZ C11 C CR16 0.000 -7.645 -4.508 0.000
IDZ H11 H H 0.000 -8.137 -5.473 0.000
IDZ C10 C CR16 0.000 -6.267 -4.441 0.000
IDZ H10 H H 0.000 -5.680 -5.351 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
IDZ H16 n/a N16 START
IDZ N16 H16 NAI .
IDZ C17 N16 C1 .
IDZ C5 C17 C4 .
IDZ C4 C5 C3 .
IDZ H4 C4 . .
IDZ C3 C4 C2 .
IDZ H3 C3 . .
IDZ C2 C3 H2 .
IDZ H2 C2 . .
IDZ C1 C17 H1 .
IDZ H1 C1 . .
IDZ NAI N16 C6 .
IDZ C6 NAI C7 .
IDZ C7 C6 NAL .
IDZ NAL C7 C14 .
IDZ C14 NAL C13 .
IDZ C9 C14 N8 .
IDZ N8 C9 H8 .
IDZ H8 N8 . .
IDZ C13 C14 C12 .
IDZ H13 C13 . .
IDZ C12 C13 C11 .
IDZ H12 C12 . .
IDZ C11 C12 C10 .
IDZ H11 C11 . .
IDZ C10 C11 H10 .
IDZ H10 C10 . END
IDZ C1 C2 . ADD
IDZ C5 C6 . ADD
IDZ C7 N8 . ADD
IDZ C9 C10 . 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
IDZ C1 C2 double 1.390 0.020
IDZ C1 C17 single 1.390 0.020
IDZ H1 C1 single 1.083 0.020
IDZ C2 C3 single 1.390 0.020
IDZ H2 C2 single 1.083 0.020
IDZ C3 C4 double 1.390 0.020
IDZ H3 C3 single 1.083 0.020
IDZ C4 C5 single 1.390 0.020
IDZ H4 C4 single 1.083 0.020
IDZ C5 C6 single 1.490 0.020
IDZ C5 C17 double 1.490 0.020
IDZ C7 C6 single 1.490 0.020
IDZ C6 NAI double 1.350 0.020
IDZ C7 N8 single 1.340 0.020
IDZ NAL C7 double 1.350 0.020
IDZ N8 C9 single 1.340 0.020
IDZ H8 N8 single 1.040 0.020
IDZ C9 C10 double 1.390 0.020
IDZ C9 C14 single 1.490 0.020
IDZ C10 C11 single 1.390 0.020
IDZ H10 C10 single 1.083 0.020
IDZ C11 C12 double 1.390 0.020
IDZ H11 C11 single 1.083 0.020
IDZ C12 C13 single 1.390 0.020
IDZ H12 C12 single 1.083 0.020
IDZ C13 C14 double 1.390 0.020
IDZ H13 C13 single 1.083 0.020
IDZ C14 NAL single 1.350 0.020
IDZ C17 N16 single 1.340 0.020
IDZ NAI N16 single 1.402 0.020
IDZ N16 H16 single 1.040 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
IDZ H16 N16 C17 126.000 3.000
IDZ H16 N16 NAI 108.000 3.000
IDZ C17 N16 NAI 108.000 3.000
IDZ N16 C17 C5 108.000 3.000
IDZ N16 C17 C1 132.000 3.000
IDZ C5 C17 C1 120.000 3.000
IDZ C17 C5 C4 120.000 3.000
IDZ C17 C5 C6 108.000 3.000
IDZ C4 C5 C6 126.000 3.000
IDZ C5 C4 H4 120.000 3.000
IDZ C5 C4 C3 120.000 3.000
IDZ H4 C4 C3 120.000 3.000
IDZ C4 C3 H3 120.000 3.000
IDZ C4 C3 C2 120.000 3.000
IDZ H3 C3 C2 120.000 3.000
IDZ C3 C2 H2 120.000 3.000
IDZ C3 C2 C1 120.000 3.000
IDZ H2 C2 C1 120.000 3.000
IDZ C17 C1 H1 120.000 3.000
IDZ C17 C1 C2 120.000 3.000
IDZ H1 C1 C2 120.000 3.000
IDZ N16 NAI C6 108.000 3.000
IDZ NAI C6 C7 108.000 3.000
IDZ NAI C6 C5 108.000 3.000
IDZ C7 C6 C5 108.000 3.000
IDZ C6 C7 NAL 108.000 3.000
IDZ C6 C7 N8 108.000 3.000
IDZ NAL C7 N8 108.000 3.000
IDZ C7 NAL C14 108.000 3.000
IDZ NAL C14 C9 108.000 3.000
IDZ NAL C14 C13 132.000 3.000
IDZ C9 C14 C13 120.000 3.000
IDZ C14 C9 N8 108.000 3.000
IDZ C14 C9 C10 120.000 3.000
IDZ N8 C9 C10 132.000 3.000
IDZ C9 N8 H8 126.000 3.000
IDZ C9 N8 C7 108.000 3.000
IDZ H8 N8 C7 126.000 3.000
IDZ C14 C13 H13 120.000 3.000
IDZ C14 C13 C12 120.000 3.000
IDZ H13 C13 C12 120.000 3.000
IDZ C13 C12 H12 120.000 3.000
IDZ C13 C12 C11 120.000 3.000
IDZ H12 C12 C11 120.000 3.000
IDZ C12 C11 H11 120.000 3.000
IDZ C12 C11 C10 120.000 3.000
IDZ H11 C11 C10 120.000 3.000
IDZ C11 C10 H10 120.000 3.000
IDZ C11 C10 C9 120.000 3.000
IDZ H10 C10 C9 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
IDZ CONST_1 H16 N16 C17 C1 0.000 0.000 0
IDZ CONST_2 N16 C17 C5 C4 180.000 0.000 0
IDZ CONST_3 C17 C5 C6 NAI 0.000 0.000 0
IDZ CONST_4 C17 C5 C4 C3 0.000 0.000 0
IDZ CONST_5 C5 C4 C3 C2 0.000 0.000 0
IDZ CONST_6 C4 C3 C2 C1 0.000 0.000 0
IDZ CONST_7 N16 C17 C1 C2 180.000 0.000 0
IDZ CONST_8 C17 C1 C2 C3 0.000 0.000 0
IDZ CONST_9 H16 N16 NAI C6 180.000 0.000 0
IDZ CONST_10 N16 NAI C6 C7 180.000 0.000 0
IDZ CONST_11 NAI C6 C7 NAL 180.000 0.000 0
IDZ CONST_12 C6 C7 N8 C9 180.000 0.000 0
IDZ CONST_13 C6 C7 NAL C14 180.000 0.000 0
IDZ CONST_14 C7 NAL C14 C13 180.000 0.000 0
IDZ CONST_15 NAL C14 C9 N8 0.000 0.000 0
IDZ CONST_16 C14 C9 C10 C11 0.000 0.000 0
IDZ CONST_17 C14 C9 N8 C7 0.000 0.000 0
IDZ CONST_18 NAL C14 C13 C12 180.000 0.000 0
IDZ CONST_19 C14 C13 C12 C11 0.000 0.000 0
IDZ CONST_20 C13 C12 C11 C10 0.000 0.000 0
IDZ CONST_21 C12 C11 C10 C9 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
IDZ plan-1 C1 0.020
IDZ plan-1 C2 0.020
IDZ plan-1 C17 0.020
IDZ plan-1 H1 0.020
IDZ plan-1 C3 0.020
IDZ plan-1 C4 0.020
IDZ plan-1 H2 0.020
IDZ plan-1 H3 0.020
IDZ plan-1 C5 0.020
IDZ plan-1 H4 0.020
IDZ plan-1 C6 0.020
IDZ plan-1 N16 0.020
IDZ plan-1 NAI 0.020
IDZ plan-1 C7 0.020
IDZ plan-1 H16 0.020
IDZ plan-2 C7 0.020
IDZ plan-2 C6 0.020
IDZ plan-2 N8 0.020
IDZ plan-2 NAL 0.020
IDZ plan-2 C9 0.020
IDZ plan-2 H8 0.020
IDZ plan-2 C10 0.020
IDZ plan-2 C14 0.020
IDZ plan-2 C11 0.020
IDZ plan-2 C12 0.020
IDZ plan-2 C13 0.020
IDZ plan-2 H10 0.020
IDZ plan-2 H11 0.020
IDZ plan-2 H12 0.020
IDZ plan-2 H13 0.020
# ------------------------------------------------------
|
