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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
2NI 2NI 'N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)O' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2NI
#
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
2NI O2 O O 0.000 0.000 0.000 0.000
2NI C17 C C 0.000 -0.710 -0.431 -0.888
2NI N3 N NH1 0.000 -1.024 0.353 -1.939
2NI HN3 H H 0.000 -1.665 0.019 -2.645
2NI O3 O OH1 0.000 -0.453 1.644 -2.055
2NI HO3 H H 0.000 -0.675 2.213 -2.810
2NI N2 N N 0.000 -1.184 -1.691 -0.821
2NI C16 C CH3 0.000 -0.749 -2.581 0.259
2NI H163 H H 0.000 -1.583 -2.848 0.856
2NI H162 H H 0.000 -0.318 -3.456 -0.155
2NI H161 H H 0.000 -0.030 -2.085 0.859
2NI C15 C CH2 0.000 -2.135 -2.170 -1.827
2NI H151 H H 0.000 -2.007 -3.245 -1.965
2NI H152 H H 0.000 -1.950 -1.658 -2.774
2NI C14 C CH2 0.000 -3.562 -1.880 -1.359
2NI H141 H H 0.000 -3.716 -2.319 -0.371
2NI H142 H H 0.000 -4.272 -2.318 -2.064
2NI O1 O O2 0.000 -3.765 -0.468 -1.291
2NI C3 C CR6 0.000 -5.042 -0.273 -0.873
2NI C2 C CR16 0.000 -5.859 -1.366 -0.612
2NI H2 H H 0.000 -5.478 -2.370 -0.746
2NI C4 C CR16 0.000 -5.530 1.017 -0.711
2NI H4 H H 0.000 -4.891 1.866 -0.919
2NI C5 C CR16 0.000 -6.826 1.217 -0.287
2NI H5 H H 0.000 -7.205 2.224 -0.160
2NI C6 C CR6 0.000 -7.648 0.122 -0.020
2NI C1 C CR16 0.000 -7.155 -1.172 -0.183
2NI H1 H H 0.000 -7.789 -2.024 0.028
2NI C7 C CR6 0.000 -9.041 0.335 0.438
2NI C12 C CR16 0.000 -9.329 1.350 1.352
2NI H12 H H 0.000 -8.532 1.979 1.729
2NI C11 C CR16 0.000 -10.623 1.551 1.773
2NI H11 H H 0.000 -10.847 2.344 2.476
2NI C10 C CR6 0.000 -11.649 0.732 1.293
2NI C13 C CSP 0.000 -12.996 0.937 1.734
2NI N1 N NS 0.000 -14.065 1.100 2.084
2NI C9 C CR16 0.000 -11.359 -0.288 0.382
2NI H9 H H 0.000 -12.153 -0.924 0.010
2NI C8 C CR16 0.000 -10.064 -0.485 -0.041
2NI H8 H H 0.000 -9.839 -1.275 -0.746
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
2NI O2 n/a C17 START
2NI C17 O2 N2 .
2NI N3 C17 O3 .
2NI HN3 N3 . .
2NI O3 N3 HO3 .
2NI HO3 O3 . .
2NI N2 C17 C15 .
2NI C16 N2 H161 .
2NI H163 C16 . .
2NI H162 C16 . .
2NI H161 C16 . .
2NI C15 N2 C14 .
2NI H151 C15 . .
2NI H152 C15 . .
2NI C14 C15 O1 .
2NI H141 C14 . .
2NI H142 C14 . .
2NI O1 C14 C3 .
2NI C3 O1 C4 .
2NI C2 C3 H2 .
2NI H2 C2 . .
2NI C4 C3 C5 .
2NI H4 C4 . .
2NI C5 C4 C6 .
2NI H5 C5 . .
2NI C6 C5 C7 .
2NI C1 C6 H1 .
2NI H1 C1 . .
2NI C7 C6 C12 .
2NI C12 C7 C11 .
2NI H12 C12 . .
2NI C11 C12 C10 .
2NI H11 C11 . .
2NI C10 C11 C9 .
2NI C13 C10 N1 .
2NI N1 C13 . .
2NI C9 C10 C8 .
2NI H9 C9 . .
2NI C8 C9 H8 .
2NI H8 C8 . END
2NI C1 C2 . ADD
2NI C7 C8 . 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
2NI C1 C2 double 1.390 0.020
2NI C1 C6 single 1.390 0.020
2NI H1 C1 single 1.083 0.020
2NI C2 C3 single 1.390 0.020
2NI H2 C2 single 1.083 0.020
2NI C4 C3 double 1.390 0.020
2NI C3 O1 single 1.370 0.020
2NI C5 C4 single 1.390 0.020
2NI H4 C4 single 1.083 0.020
2NI C6 C5 double 1.390 0.020
2NI H5 C5 single 1.083 0.020
2NI C7 C6 single 1.487 0.020
2NI C7 C8 double 1.390 0.020
2NI C12 C7 single 1.390 0.020
2NI C8 C9 single 1.390 0.020
2NI H8 C8 single 1.083 0.020
2NI C9 C10 double 1.390 0.020
2NI H9 C9 single 1.083 0.020
2NI C10 C11 single 1.390 0.020
2NI C13 C10 single 1.285 0.020
2NI C11 C12 double 1.390 0.020
2NI H11 C11 single 1.083 0.020
2NI H12 C12 single 1.083 0.020
2NI N1 C13 triple 1.158 0.020
2NI O1 C14 single 1.426 0.020
2NI C14 C15 single 1.524 0.020
2NI H141 C14 single 1.092 0.020
2NI H142 C14 single 1.092 0.020
2NI C15 N2 single 1.455 0.020
2NI H151 C15 single 1.092 0.020
2NI H152 C15 single 1.092 0.020
2NI C16 N2 single 1.455 0.020
2NI N2 C17 single 1.330 0.020
2NI H161 C16 single 1.059 0.020
2NI H162 C16 single 1.059 0.020
2NI H163 C16 single 1.059 0.020
2NI C17 O2 double 1.220 0.020
2NI N3 C17 single 1.330 0.020
2NI O3 N3 single 1.392 0.020
2NI HN3 N3 single 1.010 0.020
2NI HO3 O3 single 0.967 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
2NI O2 C17 N3 123.000 3.000
2NI O2 C17 N2 123.000 3.000
2NI N3 C17 N2 120.000 3.000
2NI C17 N3 HN3 120.000 3.000
2NI C17 N3 O3 120.000 3.000
2NI HN3 N3 O3 120.200 3.000
2NI N3 O3 HO3 120.000 3.000
2NI C17 N2 C16 127.000 3.000
2NI C17 N2 C15 127.000 3.000
2NI C16 N2 C15 120.000 3.000
2NI N2 C16 H163 109.470 3.000
2NI N2 C16 H162 109.470 3.000
2NI N2 C16 H161 109.470 3.000
2NI H163 C16 H162 109.470 3.000
2NI H163 C16 H161 109.470 3.000
2NI H162 C16 H161 109.470 3.000
2NI N2 C15 H151 109.470 3.000
2NI N2 C15 H152 109.470 3.000
2NI N2 C15 C14 105.000 3.000
2NI H151 C15 H152 107.900 3.000
2NI H151 C15 C14 109.470 3.000
2NI H152 C15 C14 109.470 3.000
2NI C15 C14 H141 109.470 3.000
2NI C15 C14 H142 109.470 3.000
2NI C15 C14 O1 109.470 3.000
2NI H141 C14 H142 107.900 3.000
2NI H141 C14 O1 109.470 3.000
2NI H142 C14 O1 109.470 3.000
2NI C14 O1 C3 120.000 3.000
2NI O1 C3 C2 120.000 3.000
2NI O1 C3 C4 120.000 3.000
2NI C2 C3 C4 120.000 3.000
2NI C3 C2 H2 120.000 3.000
2NI C3 C2 C1 120.000 3.000
2NI H2 C2 C1 120.000 3.000
2NI C3 C4 H4 120.000 3.000
2NI C3 C4 C5 120.000 3.000
2NI H4 C4 C5 120.000 3.000
2NI C4 C5 H5 120.000 3.000
2NI C4 C5 C6 120.000 3.000
2NI H5 C5 C6 120.000 3.000
2NI C5 C6 C1 120.000 3.000
2NI C5 C6 C7 120.000 3.000
2NI C1 C6 C7 120.000 3.000
2NI C6 C1 H1 120.000 3.000
2NI C6 C1 C2 120.000 3.000
2NI H1 C1 C2 120.000 3.000
2NI C6 C7 C12 120.000 3.000
2NI C6 C7 C8 120.000 3.000
2NI C12 C7 C8 120.000 3.000
2NI C7 C12 H12 120.000 3.000
2NI C7 C12 C11 120.000 3.000
2NI H12 C12 C11 120.000 3.000
2NI C12 C11 H11 120.000 3.000
2NI C12 C11 C10 120.000 3.000
2NI H11 C11 C10 120.000 3.000
2NI C11 C10 C13 120.000 3.000
2NI C11 C10 C9 120.000 3.000
2NI C13 C10 C9 120.000 3.000
2NI C10 C13 N1 180.000 3.000
2NI C10 C9 H9 120.000 3.000
2NI C10 C9 C8 120.000 3.000
2NI H9 C9 C8 120.000 3.000
2NI C9 C8 H8 120.000 3.000
2NI C9 C8 C7 120.000 3.000
2NI H8 C8 C7 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
2NI CONST_1 O2 C17 N3 O3 0.000 0.000 0
2NI var_1 C17 N3 O3 HO3 -179.974 20.000 1
2NI CONST_2 O2 C17 N2 C15 180.000 0.000 0
2NI var_2 C17 N2 C16 H161 -2.838 20.000 1
2NI var_3 C17 N2 C15 C14 -89.995 20.000 1
2NI var_4 N2 C15 C14 O1 65.040 20.000 3
2NI var_5 C15 C14 O1 C3 179.970 20.000 1
2NI var_6 C14 O1 C3 C4 179.967 20.000 1
2NI CONST_3 O1 C3 C2 C1 180.000 0.000 0
2NI CONST_4 O1 C3 C4 C5 180.000 0.000 0
2NI CONST_5 C3 C4 C5 C6 0.000 0.000 0
2NI CONST_6 C4 C5 C6 C7 180.000 0.000 0
2NI CONST_7 C5 C6 C1 C2 0.000 0.000 0
2NI CONST_8 C6 C1 C2 C3 0.000 0.000 0
2NI CONST_9 C5 C6 C7 C12 0.000 0.000 0
2NI CONST_10 C6 C7 C8 C9 180.000 0.000 0
2NI CONST_11 C6 C7 C12 C11 180.000 0.000 0
2NI CONST_12 C7 C12 C11 C10 0.000 0.000 0
2NI CONST_13 C12 C11 C10 C9 0.000 0.000 0
2NI var_7 C11 C10 C13 N1 -68.520 20.000 1
2NI CONST_14 C11 C10 C9 C8 0.000 0.000 0
2NI CONST_15 C10 C9 C8 C7 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
2NI plan-1 C1 0.020
2NI plan-1 C2 0.020
2NI plan-1 C6 0.020
2NI plan-1 H1 0.020
2NI plan-1 C3 0.020
2NI plan-1 C4 0.020
2NI plan-1 C5 0.020
2NI plan-1 H2 0.020
2NI plan-1 O1 0.020
2NI plan-1 H4 0.020
2NI plan-1 H5 0.020
2NI plan-1 C7 0.020
2NI plan-2 C7 0.020
2NI plan-2 C6 0.020
2NI plan-2 C8 0.020
2NI plan-2 C12 0.020
2NI plan-2 C9 0.020
2NI plan-2 C10 0.020
2NI plan-2 C11 0.020
2NI plan-2 H8 0.020
2NI plan-2 H9 0.020
2NI plan-2 C13 0.020
2NI plan-2 H11 0.020
2NI plan-2 H12 0.020
2NI plan-3 N2 0.020
2NI plan-3 C15 0.020
2NI plan-3 C16 0.020
2NI plan-3 C17 0.020
2NI plan-4 C17 0.020
2NI plan-4 N2 0.020
2NI plan-4 O2 0.020
2NI plan-4 N3 0.020
2NI plan-4 HN3 0.020
2NI plan-5 N3 0.020
2NI plan-5 C17 0.020
2NI plan-5 O3 0.020
2NI plan-5 HN3 0.020
# ------------------------------------------------------
|
