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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
35F 35F 'N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-i' non-polymer 42 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_35F
#
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
35F O23 O O 0.000 0.000 0.000 0.000
35F C22 C C 0.000 0.105 -1.133 -0.432
35F C24 C CR5 0.000 1.380 -1.591 -0.991
35F C25 C CR15 0.000 2.523 -0.849 -1.094
35F H25 H H 0.000 2.657 0.179 -0.782
35F C26 C CR15 0.000 3.490 -1.679 -1.683
35F H26 H H 0.000 4.516 -1.414 -1.906
35F C27 C CR15 0.000 2.900 -2.872 -1.918
35F H27 H H 0.000 3.377 -3.733 -2.371
35F O28 O O2 0.000 1.629 -2.814 -1.500
35F N16 N NH1 0.000 -0.953 -1.968 -0.394
35F HN16 H H 0.000 -0.888 -2.884 -0.814
35F C12 C CR6 0.000 -2.141 -1.566 0.226
35F C11 C CR16 0.000 -2.546 -0.242 0.154
35F H11 H H 0.000 -1.945 0.482 -0.381
35F C10 C CR6 0.000 -3.730 0.153 0.774
35F C15 C CR16 0.000 -4.500 -0.784 1.461
35F H15 H H 0.000 -5.421 -0.480 1.942
35F C14 C CR16 0.000 -4.088 -2.100 1.527
35F H14 H H 0.000 -4.687 -2.826 2.063
35F C13 C CR16 0.000 -2.915 -2.493 0.914
35F H13 H H 0.000 -2.597 -3.527 0.969
35F C9 C CR5 0.000 -4.174 1.566 0.696
35F C5 C CR56 0.000 -5.560 2.036 0.603
35F N8 N NRD5 0.000 -3.397 2.623 0.696
35F N7 N NR15 0.000 -4.172 3.784 0.610
35F H141 H H 0.000 -3.801 4.755 0.593
35F C6 C CR56 0.000 -5.498 3.441 0.553
35F C3 C CR16 0.000 -6.676 4.181 0.461
35F H3 H H 0.000 -6.633 5.262 0.420
35F C2 C CR16 0.000 -7.883 3.546 0.421
35F H2 H H 0.000 -8.793 4.128 0.351
35F C1 C CR6 0.000 -7.957 2.150 0.471
35F C4 C CR16 0.000 -6.797 1.393 0.562
35F H4 H H 0.000 -6.852 0.312 0.601
35F C17 C CR5 0.000 -9.278 1.476 0.427
35F N21 N NRD5 0.000 -10.466 2.091 0.339
35F N18 N NRD5 0.000 -9.478 0.176 0.460
35F N19 N NR15 0.000 -10.866 -0.020 0.396
35F HN19 H H 0.000 -11.367 -0.932 0.404
35F C20 C CR15 0.000 -11.423 1.202 0.322
35F H20 H H 0.000 -12.484 1.414 0.259
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
35F O23 n/a C22 START
35F C22 O23 N16 .
35F C24 C22 C25 .
35F C25 C24 C26 .
35F H25 C25 . .
35F C26 C25 C27 .
35F H26 C26 . .
35F C27 C26 O28 .
35F H27 C27 . .
35F O28 C27 . .
35F N16 C22 C12 .
35F HN16 N16 . .
35F C12 N16 C11 .
35F C11 C12 C10 .
35F H11 C11 . .
35F C10 C11 C9 .
35F C15 C10 C14 .
35F H15 C15 . .
35F C14 C15 C13 .
35F H14 C14 . .
35F C13 C14 H13 .
35F H13 C13 . .
35F C9 C10 N8 .
35F C5 C9 . .
35F N8 C9 N7 .
35F N7 N8 C6 .
35F H141 N7 . .
35F C6 N7 C3 .
35F C3 C6 C2 .
35F H3 C3 . .
35F C2 C3 C1 .
35F H2 C2 . .
35F C1 C2 C17 .
35F C4 C1 H4 .
35F H4 C4 . .
35F C17 C1 N18 .
35F N21 C17 . .
35F N18 C17 N19 .
35F N19 N18 C20 .
35F HN19 N19 . .
35F C20 N19 H20 .
35F H20 C20 . END
35F C4 C5 . ADD
35F C5 C6 . ADD
35F C13 C12 . ADD
35F C20 N21 . ADD
35F C24 O28 . 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
35F C4 C5 double 1.390 0.020
35F C4 C1 single 1.390 0.020
35F H4 C4 single 1.083 0.020
35F C5 C6 single 1.490 0.020
35F C5 C9 single 1.490 0.020
35F C6 N7 single 1.340 0.020
35F C3 C6 double 1.390 0.020
35F C15 C10 double 1.390 0.020
35F C10 C11 single 1.390 0.020
35F C9 C10 single 1.490 0.020
35F C13 C12 single 1.390 0.020
35F C13 C14 double 1.390 0.020
35F H13 C13 single 1.083 0.020
35F C14 C15 single 1.390 0.020
35F H15 C15 single 1.083 0.020
35F C17 C1 single 1.490 0.020
35F N21 C17 single 1.350 0.020
35F N18 C17 double 1.350 0.020
35F C20 N21 double 1.350 0.020
35F C20 N19 single 1.350 0.020
35F H20 C20 single 1.083 0.020
35F C24 C22 single 1.490 0.020
35F C22 O23 double 1.220 0.020
35F N16 C22 single 1.330 0.020
35F C24 O28 single 1.370 0.020
35F C25 C24 double 1.387 0.020
35F C27 C26 double 1.380 0.020
35F C26 C25 single 1.380 0.020
35F H26 C26 single 1.083 0.020
35F O28 C27 single 1.380 0.020
35F H27 C27 single 1.083 0.020
35F H25 C25 single 1.083 0.020
35F C12 N16 single 1.350 0.020
35F HN16 N16 single 1.010 0.020
35F C11 C12 double 1.390 0.020
35F H11 C11 single 1.083 0.020
35F H14 C14 single 1.083 0.020
35F N8 C9 double 1.350 0.020
35F N7 N8 single 1.402 0.020
35F C2 C3 single 1.390 0.020
35F H3 C3 single 1.083 0.020
35F C1 C2 double 1.390 0.020
35F H2 C2 single 1.083 0.020
35F N19 N18 single 1.402 0.020
35F HN19 N19 single 1.040 0.020
35F H141 N7 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
35F O23 C22 C24 120.500 3.000
35F O23 C22 N16 123.000 3.000
35F C24 C22 N16 120.000 3.000
35F C22 C24 C25 126.000 3.000
35F C22 C24 O28 108.000 3.000
35F C25 C24 O28 108.000 3.000
35F C24 C25 H25 126.000 3.000
35F C24 C25 C26 108.000 3.000
35F H25 C25 C26 126.000 3.000
35F C25 C26 H26 126.000 3.000
35F C25 C26 C27 108.000 3.000
35F H26 C26 C27 126.000 3.000
35F C26 C27 H27 126.000 3.000
35F C26 C27 O28 108.000 3.000
35F H27 C27 O28 126.000 3.000
35F C27 O28 C24 108.000 3.000
35F C22 N16 HN16 120.000 3.000
35F C22 N16 C12 120.000 3.000
35F HN16 N16 C12 120.000 3.000
35F N16 C12 C11 120.000 3.000
35F N16 C12 C13 120.000 3.000
35F C11 C12 C13 120.000 3.000
35F C12 C11 H11 120.000 3.000
35F C12 C11 C10 120.000 3.000
35F H11 C11 C10 120.000 3.000
35F C11 C10 C15 120.000 3.000
35F C11 C10 C9 120.000 3.000
35F C15 C10 C9 120.000 3.000
35F C10 C15 H15 120.000 3.000
35F C10 C15 C14 120.000 3.000
35F H15 C15 C14 120.000 3.000
35F C15 C14 H14 120.000 3.000
35F C15 C14 C13 120.000 3.000
35F H14 C14 C13 120.000 3.000
35F C14 C13 H13 120.000 3.000
35F C14 C13 C12 120.000 3.000
35F H13 C13 C12 120.000 3.000
35F C10 C9 C5 126.000 3.000
35F C10 C9 N8 126.000 3.000
35F C5 C9 N8 108.000 3.000
35F C9 C5 C4 126.000 3.000
35F C9 C5 C6 108.000 3.000
35F C4 C5 C6 120.000 3.000
35F C9 N8 N7 108.000 3.000
35F N8 N7 H141 108.000 3.000
35F N8 N7 C6 108.000 3.000
35F H141 N7 C6 126.000 3.000
35F N7 C6 C3 132.000 3.000
35F N7 C6 C5 108.000 3.000
35F C3 C6 C5 120.000 3.000
35F C6 C3 H3 120.000 3.000
35F C6 C3 C2 120.000 3.000
35F H3 C3 C2 120.000 3.000
35F C3 C2 H2 120.000 3.000
35F C3 C2 C1 120.000 3.000
35F H2 C2 C1 120.000 3.000
35F C2 C1 C4 120.000 3.000
35F C2 C1 C17 120.000 3.000
35F C4 C1 C17 120.000 3.000
35F C1 C4 H4 120.000 3.000
35F C1 C4 C5 120.000 3.000
35F H4 C4 C5 120.000 3.000
35F C1 C17 N21 126.000 3.000
35F C1 C17 N18 126.000 3.000
35F N21 C17 N18 108.000 3.000
35F C17 N21 C20 108.000 3.000
35F C17 N18 N19 108.000 3.000
35F N18 N19 HN19 108.000 3.000
35F N18 N19 C20 108.000 3.000
35F HN19 N19 C20 126.000 3.000
35F N19 C20 H20 126.000 3.000
35F N19 C20 N21 108.000 3.000
35F H20 C20 N21 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
35F var_1 O23 C22 C24 C25 -0.302 20.000 1
35F CONST_1 C22 C24 O28 C27 180.000 0.000 0
35F CONST_2 C22 C24 C25 C26 180.000 0.000 0
35F CONST_3 C24 C25 C26 C27 0.000 0.000 0
35F CONST_4 C25 C26 C27 O28 0.000 0.000 0
35F CONST_5 C26 C27 O28 C24 0.000 0.000 0
35F CONST_6 O23 C22 N16 C12 0.000 0.000 0
35F var_2 C22 N16 C12 C11 35.087 20.000 1
35F CONST_7 N16 C12 C11 C10 180.000 0.000 0
35F CONST_8 C12 C11 C10 C9 180.000 0.000 0
35F CONST_9 C11 C10 C15 C14 0.000 0.000 0
35F CONST_10 C10 C15 C14 C13 0.000 0.000 0
35F CONST_11 C15 C14 C13 C12 0.000 0.000 0
35F CONST_12 C14 C13 C12 N16 180.000 0.000 0
35F var_3 C11 C10 C9 N8 -35.234 20.000 1
35F CONST_13 C10 C9 C5 C4 0.000 0.000 0
35F CONST_14 C9 C5 C6 N7 0.000 0.000 0
35F CONST_15 C10 C9 N8 N7 180.000 0.000 0
35F CONST_16 C9 N8 N7 C6 0.000 0.000 0
35F CONST_17 N8 N7 C6 C3 180.000 0.000 0
35F CONST_18 N7 C6 C3 C2 180.000 0.000 0
35F CONST_19 C6 C3 C2 C1 0.000 0.000 0
35F CONST_20 C3 C2 C1 C17 180.000 0.000 0
35F CONST_21 C2 C1 C4 C5 0.000 0.000 0
35F CONST_22 C1 C4 C5 C9 180.000 0.000 0
35F var_4 C2 C1 C17 N18 179.720 20.000 1
35F CONST_23 C1 C17 N21 C20 180.000 0.000 0
35F CONST_24 C1 C17 N18 N19 180.000 0.000 0
35F CONST_25 C17 N18 N19 C20 0.000 0.000 0
35F CONST_26 N18 N19 C20 N21 0.000 0.000 0
35F CONST_27 N19 C20 N21 C17 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
35F plan-1 C4 0.020
35F plan-1 C5 0.020
35F plan-1 C1 0.020
35F plan-1 H4 0.020
35F plan-1 C3 0.020
35F plan-1 C2 0.020
35F plan-1 C6 0.020
35F plan-1 C9 0.020
35F plan-1 N8 0.020
35F plan-1 N7 0.020
35F plan-1 C10 0.020
35F plan-1 H141 0.020
35F plan-1 H3 0.020
35F plan-1 H2 0.020
35F plan-1 C17 0.020
35F plan-2 C10 0.020
35F plan-2 C15 0.020
35F plan-2 C11 0.020
35F plan-2 C9 0.020
35F plan-2 C13 0.020
35F plan-2 C12 0.020
35F plan-2 C14 0.020
35F plan-2 H13 0.020
35F plan-2 H15 0.020
35F plan-2 N16 0.020
35F plan-2 H11 0.020
35F plan-2 H14 0.020
35F plan-2 HN16 0.020
35F plan-3 C17 0.020
35F plan-3 C1 0.020
35F plan-3 N21 0.020
35F plan-3 N18 0.020
35F plan-3 C20 0.020
35F plan-3 N19 0.020
35F plan-3 H20 0.020
35F plan-3 HN19 0.020
35F plan-4 C22 0.020
35F plan-4 C24 0.020
35F plan-4 O23 0.020
35F plan-4 N16 0.020
35F plan-4 HN16 0.020
35F plan-5 C24 0.020
35F plan-5 C22 0.020
35F plan-5 O28 0.020
35F plan-5 C25 0.020
35F plan-5 C26 0.020
35F plan-5 C27 0.020
35F plan-5 H26 0.020
35F plan-5 H27 0.020
35F plan-5 H25 0.020
35F plan-6 N16 0.020
35F plan-6 C22 0.020
35F plan-6 C12 0.020
35F plan-6 HN16 0.020
# ------------------------------------------------------
|
