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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
L0F L0F 'N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZ' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L0F
#
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
L0F O1 O O 0.000 0.000 0.000 0.000
L0F C2 C C 0.000 -1.132 0.444 -0.005
L0F C20 C CR6 0.000 -1.351 1.906 -0.002
L0F C25 C CR16 0.000 -2.649 2.421 -0.013
L0F H36 H H 0.000 -3.498 1.749 -0.028
L0F C24 C CR16 0.000 -2.847 3.786 -0.004
L0F H35 H H 0.000 -3.854 4.186 -0.003
L0F C23 C CR16 0.000 -1.763 4.645 0.003
L0F H34 H H 0.000 -1.924 5.716 0.005
L0F C22 C CR16 0.000 -0.474 4.142 0.009
L0F H33 H H 0.000 0.371 4.821 0.015
L0F C21 C CR16 0.000 -0.262 2.780 0.006
L0F H32 H H 0.000 0.748 2.388 0.011
L0F N3 N NH1 0.000 -2.186 -0.395 -0.007
L0F H26 H H 0.000 -3.126 -0.025 -0.011
L0F C4 C CR5 0.000 -1.977 -1.783 -0.004
L0F C9 C CR5 0.000 -2.983 -2.778 0.000
L0F N8 N NRD5 0.000 -2.391 -3.956 -0.003
L0F N6 N NR15 0.000 -1.005 -3.751 0.002
L0F H7 H H 0.000 -0.279 -4.495 0.007
L0F C5 C CR15 0.000 -0.776 -2.412 0.001
L0F H27 H H 0.000 0.195 -1.931 0.003
L0F C10 C CR5 0.000 -4.441 -2.538 0.001
L0F N18 N NR15 0.000 -5.400 -3.516 0.005
L0F H19 H H 0.000 -5.234 -4.542 0.005
L0F C17 C CR56 0.000 -6.628 -2.883 0.008
L0F C12 C CR56 0.000 -6.359 -1.503 -0.002
L0F N11 N NRD5 0.000 -5.012 -1.358 -0.006
L0F C16 C CR16 0.000 -7.941 -3.332 0.015
L0F H31 H H 0.000 -8.151 -4.395 0.024
L0F C15 C CR16 0.000 -8.978 -2.422 0.010
L0F H30 H H 0.000 -10.002 -2.774 0.014
L0F C14 C CR16 0.000 -8.718 -1.060 -0.001
L0F H29 H H 0.000 -9.541 -0.356 -0.004
L0F C13 C CR16 0.000 -7.422 -0.595 -0.006
L0F H28 H H 0.000 -7.227 0.470 -0.014
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
L0F O1 n/a C2 START
L0F C2 O1 N3 .
L0F C20 C2 C25 .
L0F C25 C20 C24 .
L0F H36 C25 . .
L0F C24 C25 C23 .
L0F H35 C24 . .
L0F C23 C24 C22 .
L0F H34 C23 . .
L0F C22 C23 C21 .
L0F H33 C22 . .
L0F C21 C22 H32 .
L0F H32 C21 . .
L0F N3 C2 C4 .
L0F H26 N3 . .
L0F C4 N3 C9 .
L0F C9 C4 C10 .
L0F N8 C9 N6 .
L0F N6 N8 C5 .
L0F H7 N6 . .
L0F C5 N6 H27 .
L0F H27 C5 . .
L0F C10 C9 N18 .
L0F N18 C10 C17 .
L0F H19 N18 . .
L0F C17 N18 C16 .
L0F C12 C17 N11 .
L0F N11 C12 . .
L0F C16 C17 C15 .
L0F H31 C16 . .
L0F C15 C16 C14 .
L0F H30 C15 . .
L0F C14 C15 C13 .
L0F H29 C14 . .
L0F C13 C14 H28 .
L0F H28 C13 . END
L0F C4 C5 . ADD
L0F C10 N11 . ADD
L0F C12 C13 . ADD
L0F C20 C21 . 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
L0F C2 O1 double 1.220 0.020
L0F C20 C2 single 1.500 0.020
L0F N3 C2 single 1.330 0.020
L0F H26 N3 single 1.010 0.020
L0F C4 N3 single 1.350 0.020
L0F C9 C4 single 1.490 0.020
L0F C4 C5 double 1.387 0.020
L0F H27 C5 single 1.083 0.020
L0F C5 N6 single 1.350 0.020
L0F N6 N8 single 1.402 0.020
L0F H7 N6 single 1.040 0.020
L0F N8 C9 double 1.350 0.020
L0F C10 C9 single 1.490 0.020
L0F C10 N11 double 1.350 0.020
L0F N18 C10 single 1.340 0.020
L0F N11 C12 single 1.350 0.020
L0F C12 C13 double 1.390 0.020
L0F C12 C17 single 1.490 0.020
L0F H28 C13 single 1.083 0.020
L0F C13 C14 single 1.390 0.020
L0F H29 C14 single 1.083 0.020
L0F C14 C15 double 1.390 0.020
L0F H30 C15 single 1.083 0.020
L0F C15 C16 single 1.390 0.020
L0F C16 C17 double 1.390 0.020
L0F H31 C16 single 1.083 0.020
L0F C17 N18 single 1.340 0.020
L0F H19 N18 single 1.040 0.020
L0F C20 C21 double 1.390 0.020
L0F C25 C20 single 1.390 0.020
L0F C21 C22 single 1.390 0.020
L0F H32 C21 single 1.083 0.020
L0F H33 C22 single 1.083 0.020
L0F C22 C23 double 1.390 0.020
L0F H34 C23 single 1.083 0.020
L0F C23 C24 single 1.390 0.020
L0F H35 C24 single 1.083 0.020
L0F C24 C25 double 1.390 0.020
L0F H36 C25 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
L0F O1 C2 C20 120.500 3.000
L0F O1 C2 N3 123.000 3.000
L0F C20 C2 N3 120.000 3.000
L0F C2 C20 C25 120.000 3.000
L0F C2 C20 C21 120.000 3.000
L0F C25 C20 C21 120.000 3.000
L0F C20 C25 H36 120.000 3.000
L0F C20 C25 C24 120.000 3.000
L0F H36 C25 C24 120.000 3.000
L0F C25 C24 H35 120.000 3.000
L0F C25 C24 C23 120.000 3.000
L0F H35 C24 C23 120.000 3.000
L0F C24 C23 H34 120.000 3.000
L0F C24 C23 C22 120.000 3.000
L0F H34 C23 C22 120.000 3.000
L0F C23 C22 H33 120.000 3.000
L0F C23 C22 C21 120.000 3.000
L0F H33 C22 C21 120.000 3.000
L0F C22 C21 H32 120.000 3.000
L0F C22 C21 C20 120.000 3.000
L0F H32 C21 C20 120.000 3.000
L0F C2 N3 H26 120.000 3.000
L0F C2 N3 C4 120.000 3.000
L0F H26 N3 C4 120.000 3.000
L0F N3 C4 C9 108.000 3.000
L0F N3 C4 C5 126.000 3.000
L0F C9 C4 C5 108.000 3.000
L0F C4 C9 N8 108.000 3.000
L0F C4 C9 C10 108.000 3.000
L0F N8 C9 C10 108.000 3.000
L0F C9 N8 N6 108.000 3.000
L0F N8 N6 H7 108.000 3.000
L0F N8 N6 C5 108.000 3.000
L0F H7 N6 C5 126.000 3.000
L0F N6 C5 H27 126.000 3.000
L0F N6 C5 C4 108.000 3.000
L0F H27 C5 C4 126.000 3.000
L0F C9 C10 N18 108.000 3.000
L0F C9 C10 N11 108.000 3.000
L0F N18 C10 N11 108.000 3.000
L0F C10 N18 H19 126.000 3.000
L0F C10 N18 C17 108.000 3.000
L0F H19 N18 C17 126.000 3.000
L0F N18 C17 C12 108.000 3.000
L0F N18 C17 C16 132.000 3.000
L0F C12 C17 C16 120.000 3.000
L0F C17 C12 N11 108.000 3.000
L0F C17 C12 C13 120.000 3.000
L0F N11 C12 C13 132.000 3.000
L0F C12 N11 C10 108.000 3.000
L0F C17 C16 H31 120.000 3.000
L0F C17 C16 C15 120.000 3.000
L0F H31 C16 C15 120.000 3.000
L0F C16 C15 H30 120.000 3.000
L0F C16 C15 C14 120.000 3.000
L0F H30 C15 C14 120.000 3.000
L0F C15 C14 H29 120.000 3.000
L0F C15 C14 C13 120.000 3.000
L0F H29 C14 C13 120.000 3.000
L0F C14 C13 H28 120.000 3.000
L0F C14 C13 C12 120.000 3.000
L0F H28 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
L0F var_1 O1 C2 C20 C25 179.749 20.000 1
L0F CONST_1 C2 C20 C21 C22 180.000 0.000 0
L0F CONST_2 C2 C20 C25 C24 180.000 0.000 0
L0F CONST_3 C20 C25 C24 C23 0.000 0.000 0
L0F CONST_4 C25 C24 C23 C22 0.000 0.000 0
L0F CONST_5 C24 C23 C22 C21 0.000 0.000 0
L0F CONST_6 C23 C22 C21 C20 0.000 0.000 0
L0F CONST_7 O1 C2 N3 C4 0.000 0.000 0
L0F var_2 C2 N3 C4 C9 179.721 20.000 1
L0F CONST_8 N3 C4 C5 N6 180.000 0.000 0
L0F CONST_9 N3 C4 C9 C10 0.000 0.000 0
L0F CONST_10 C4 C9 N8 N6 0.000 0.000 0
L0F CONST_11 C9 N8 N6 C5 0.000 0.000 0
L0F CONST_12 N8 N6 C5 C4 0.000 0.000 0
L0F CONST_13 C4 C9 C10 N18 180.000 0.000 0
L0F CONST_14 C9 C10 N11 C12 180.000 0.000 0
L0F CONST_15 C9 C10 N18 C17 180.000 0.000 0
L0F CONST_16 C10 N18 C17 C16 180.000 0.000 0
L0F CONST_17 N18 C17 C12 N11 0.000 0.000 0
L0F CONST_18 C17 C12 C13 C14 0.000 0.000 0
L0F CONST_19 C17 C12 N11 C10 0.000 0.000 0
L0F CONST_20 N18 C17 C16 C15 180.000 0.000 0
L0F CONST_21 C17 C16 C15 C14 0.000 0.000 0
L0F CONST_22 C16 C15 C14 C13 0.000 0.000 0
L0F CONST_23 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
L0F plan-1 C2 0.020
L0F plan-1 O1 0.020
L0F plan-1 N3 0.020
L0F plan-1 C20 0.020
L0F plan-1 H26 0.020
L0F plan-2 N3 0.020
L0F plan-2 C2 0.020
L0F plan-2 C4 0.020
L0F plan-2 H26 0.020
L0F plan-3 C4 0.020
L0F plan-3 N3 0.020
L0F plan-3 C5 0.020
L0F plan-3 C9 0.020
L0F plan-3 N6 0.020
L0F plan-3 N8 0.020
L0F plan-3 H27 0.020
L0F plan-3 H7 0.020
L0F plan-3 C10 0.020
L0F plan-3 H26 0.020
L0F plan-4 C10 0.020
L0F plan-4 C9 0.020
L0F plan-4 N11 0.020
L0F plan-4 N18 0.020
L0F plan-4 C12 0.020
L0F plan-4 C13 0.020
L0F plan-4 C17 0.020
L0F plan-4 C14 0.020
L0F plan-4 C15 0.020
L0F plan-4 C16 0.020
L0F plan-4 H28 0.020
L0F plan-4 H29 0.020
L0F plan-4 H30 0.020
L0F plan-4 H31 0.020
L0F plan-4 H19 0.020
L0F plan-5 C20 0.020
L0F plan-5 C2 0.020
L0F plan-5 C21 0.020
L0F plan-5 C25 0.020
L0F plan-5 C22 0.020
L0F plan-5 C23 0.020
L0F plan-5 C24 0.020
L0F plan-5 H32 0.020
L0F plan-5 H33 0.020
L0F plan-5 H34 0.020
L0F plan-5 H35 0.020
L0F plan-5 H36 0.020
# ------------------------------------------------------
|
