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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
L0D L0D '2-(1H-pyrazol-3-yl)-1H-benzimidazole' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L0D
#
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
L0D H13 H H 0.000 0.003 0.002 -0.002
L0D C13 C CR16 0.000 -0.882 -0.623 -0.002
L0D C12 C CR16 0.000 -0.758 -1.996 -0.004
L0D H12 H H 0.000 0.226 -2.447 -0.005
L0D C11 C CR16 0.000 -1.887 -2.804 -0.005
L0D H11 H H 0.000 -1.776 -3.881 -0.007
L0D C10 C CR16 0.000 -3.146 -2.247 -0.003
L0D H10 H H 0.000 -4.021 -2.884 -0.003
L0D C14 C CR56 0.000 -2.143 -0.043 0.000
L0D C9 C CR56 0.000 -3.290 -0.856 -0.001
L0D N8 N NRD5 0.000 -4.365 -0.032 0.001
L0D N15 N NR15 0.000 -2.597 1.263 -0.003
L0D HN15 H H 0.000 -2.009 2.121 -0.009
L0D C7 C CR5 0.000 -3.964 1.216 0.003
L0D C3 C CR5 0.000 -4.856 2.396 0.005
L0D C2 C CR15 0.000 -6.266 2.371 0.006
L0D H2 H H 0.000 -6.888 1.485 0.006
L0D N4 N NRD5 0.000 -4.473 3.656 0.007
L0D N5 N NR15 0.000 -5.622 4.460 0.009
L0D HN5 H H 0.000 -5.639 5.499 0.011
L0D C1 C CR15 0.000 -6.702 3.648 0.008
L0D H1 H H 0.000 -7.737 3.967 0.009
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
L0D H13 n/a C13 START
L0D C13 H13 C14 .
L0D C12 C13 C11 .
L0D H12 C12 . .
L0D C11 C12 C10 .
L0D H11 C11 . .
L0D C10 C11 H10 .
L0D H10 C10 . .
L0D C14 C13 N15 .
L0D C9 C14 N8 .
L0D N8 C9 . .
L0D N15 C14 C7 .
L0D HN15 N15 . .
L0D C7 N15 C3 .
L0D C3 C7 N4 .
L0D C2 C3 H2 .
L0D H2 C2 . .
L0D N4 C3 N5 .
L0D N5 N4 C1 .
L0D HN5 N5 . .
L0D C1 N5 H1 .
L0D H1 C1 . END
L0D C1 C2 . ADD
L0D C7 N8 . ADD
L0D 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
L0D C1 C2 double 1.380 0.020
L0D C1 N5 single 1.350 0.020
L0D H1 C1 single 1.083 0.020
L0D C2 C3 single 1.387 0.020
L0D H2 C2 single 1.083 0.020
L0D N4 C3 double 1.350 0.020
L0D C3 C7 single 1.490 0.020
L0D N5 N4 single 1.402 0.020
L0D HN5 N5 single 1.040 0.020
L0D C7 N8 double 1.350 0.020
L0D C7 N15 single 1.340 0.020
L0D N8 C9 single 1.350 0.020
L0D C9 C10 double 1.390 0.020
L0D C9 C14 single 1.490 0.020
L0D C10 C11 single 1.390 0.020
L0D H10 C10 single 1.083 0.020
L0D C11 C12 double 1.390 0.020
L0D H11 C11 single 1.083 0.020
L0D C12 C13 single 1.390 0.020
L0D H12 C12 single 1.083 0.020
L0D C14 C13 double 1.390 0.020
L0D C13 H13 single 1.083 0.020
L0D N15 C14 single 1.340 0.020
L0D HN15 N15 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
L0D H13 C13 C12 120.000 3.000
L0D H13 C13 C14 120.000 3.000
L0D C12 C13 C14 120.000 3.000
L0D C13 C12 H12 120.000 3.000
L0D C13 C12 C11 120.000 3.000
L0D H12 C12 C11 120.000 3.000
L0D C12 C11 H11 120.000 3.000
L0D C12 C11 C10 120.000 3.000
L0D H11 C11 C10 120.000 3.000
L0D C11 C10 H10 120.000 3.000
L0D C11 C10 C9 120.000 3.000
L0D H10 C10 C9 120.000 3.000
L0D C13 C14 C9 120.000 3.000
L0D C13 C14 N15 132.000 3.000
L0D C9 C14 N15 108.000 3.000
L0D C14 C9 N8 108.000 3.000
L0D C14 C9 C10 120.000 3.000
L0D N8 C9 C10 132.000 3.000
L0D C9 N8 C7 108.000 3.000
L0D C14 N15 HN15 126.000 3.000
L0D C14 N15 C7 108.000 3.000
L0D HN15 N15 C7 126.000 3.000
L0D N15 C7 C3 108.000 3.000
L0D N15 C7 N8 108.000 3.000
L0D C3 C7 N8 108.000 3.000
L0D C7 C3 C2 108.000 3.000
L0D C7 C3 N4 108.000 3.000
L0D C2 C3 N4 108.000 3.000
L0D C3 C2 H2 126.000 3.000
L0D C3 C2 C1 108.000 3.000
L0D H2 C2 C1 126.000 3.000
L0D C3 N4 N5 108.000 3.000
L0D N4 N5 HN5 108.000 3.000
L0D N4 N5 C1 108.000 3.000
L0D HN5 N5 C1 126.000 3.000
L0D N5 C1 H1 126.000 3.000
L0D N5 C1 C2 108.000 3.000
L0D H1 C1 C2 126.000 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
L0D CONST_1 H13 C13 C12 C11 180.000 0.000 0
L0D CONST_2 C13 C12 C11 C10 0.000 0.000 0
L0D CONST_3 C12 C11 C10 C9 0.000 0.000 0
L0D CONST_4 H13 C13 C14 N15 0.000 0.000 0
L0D CONST_5 C13 C14 C9 N8 180.000 0.000 0
L0D CONST_6 C14 C9 C10 C11 0.000 0.000 0
L0D CONST_7 C14 C9 N8 C7 0.000 0.000 0
L0D CONST_8 C13 C14 N15 C7 180.000 0.000 0
L0D CONST_9 C14 N15 C7 C3 180.000 0.000 0
L0D CONST_10 N15 C7 N8 C9 0.000 0.000 0
L0D CONST_11 N15 C7 C3 N4 0.000 0.000 0
L0D CONST_12 C7 C3 C2 C1 180.000 0.000 0
L0D CONST_13 C7 C3 N4 N5 180.000 0.000 0
L0D CONST_14 C3 N4 N5 C1 0.000 0.000 0
L0D CONST_15 N4 N5 C1 C2 0.000 0.000 0
L0D CONST_16 N5 C1 C2 C3 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
L0D plan-1 C1 0.020
L0D plan-1 C2 0.020
L0D plan-1 N5 0.020
L0D plan-1 H1 0.020
L0D plan-1 C3 0.020
L0D plan-1 N4 0.020
L0D plan-1 H2 0.020
L0D plan-1 C7 0.020
L0D plan-1 HN5 0.020
L0D plan-2 C7 0.020
L0D plan-2 C3 0.020
L0D plan-2 N8 0.020
L0D plan-2 N15 0.020
L0D plan-2 C9 0.020
L0D plan-2 C10 0.020
L0D plan-2 C14 0.020
L0D plan-2 C11 0.020
L0D plan-2 C12 0.020
L0D plan-2 C13 0.020
L0D plan-2 H10 0.020
L0D plan-2 H11 0.020
L0D plan-2 H12 0.020
L0D plan-2 H13 0.020
L0D plan-2 HN15 0.020
# ------------------------------------------------------
|
