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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
DIA DIA 'OCTANE 1,8-DIAMINE ' non-polymer 30 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIA
#
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
DIA N8 N NH2 0.000 0.000 0.000 0.000
DIA HN81 H H 0.000 0.606 -0.799 -0.147
DIA HN82 H H 0.000 0.349 0.801 0.513
DIA C8 C CH2 0.000 -1.371 -0.003 -0.526
DIA HC81 H H 0.000 -1.523 -0.894 -1.138
DIA HC82 H H 0.000 -1.526 0.888 -1.138
DIA C7 C CH2 0.000 -2.365 -0.005 0.635
DIA HC71 H H 0.000 -2.211 0.887 1.247
DIA HC72 H H 0.000 -2.207 -0.896 1.247
DIA C6 C CH2 0.000 -3.793 -0.008 0.087
DIA HC61 H H 0.000 -3.945 -0.899 -0.525
DIA HC62 H H 0.000 -3.948 0.883 -0.525
DIA C5 C CH2 0.000 -4.788 -0.010 1.248
DIA HC51 H H 0.000 -4.633 0.882 1.859
DIA HC52 H H 0.000 -4.630 -0.901 1.859
DIA C4 C CH2 0.000 -6.214 -0.013 0.699
DIA HC41 H H 0.000 -6.366 -0.905 0.087
DIA HC42 H H 0.000 -6.370 0.878 0.087
DIA C3 C CH2 0.000 -7.209 -0.015 1.861
DIA HC31 H H 0.000 -7.054 0.876 2.472
DIA HC32 H H 0.000 -7.050 -0.906 2.472
DIA C2 C CH2 0.000 -8.636 -0.018 1.312
DIA HC21 H H 0.000 -8.788 -0.910 0.700
DIA HC22 H H 0.000 -8.792 0.873 0.700
DIA C1 C CH2 0.000 -9.631 -0.020 2.473
DIA HC11 H H 0.000 -9.476 0.871 3.085
DIA HC12 H H 0.000 -9.472 -0.911 3.085
DIA N1 N NH2 0.000 -11.002 -0.023 1.947
DIA HN12 H H 0.000 -11.166 -0.023 0.947
DIA HN11 H H 0.000 -11.793 -0.025 2.581
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
DIA N8 n/a C8 START
DIA HN81 N8 . .
DIA HN82 N8 . .
DIA C8 N8 C7 .
DIA HC81 C8 . .
DIA HC82 C8 . .
DIA C7 C8 C6 .
DIA HC71 C7 . .
DIA HC72 C7 . .
DIA C6 C7 C5 .
DIA HC61 C6 . .
DIA HC62 C6 . .
DIA C5 C6 C4 .
DIA HC51 C5 . .
DIA HC52 C5 . .
DIA C4 C5 C3 .
DIA HC41 C4 . .
DIA HC42 C4 . .
DIA C3 C4 C2 .
DIA HC31 C3 . .
DIA HC32 C3 . .
DIA C2 C3 C1 .
DIA HC21 C2 . .
DIA HC22 C2 . .
DIA C1 C2 N1 .
DIA HC11 C1 . .
DIA HC12 C1 . .
DIA N1 C1 HN11 .
DIA HN12 N1 . .
DIA HN11 N1 . END
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
DIA N1 C1 single 1.450 0.020
DIA HN11 N1 single 1.010 0.020
DIA HN12 N1 single 1.010 0.020
DIA C1 C2 single 1.524 0.020
DIA HC11 C1 single 1.092 0.020
DIA HC12 C1 single 1.092 0.020
DIA C2 C3 single 1.524 0.020
DIA HC21 C2 single 1.092 0.020
DIA HC22 C2 single 1.092 0.020
DIA C3 C4 single 1.524 0.020
DIA HC31 C3 single 1.092 0.020
DIA HC32 C3 single 1.092 0.020
DIA C4 C5 single 1.524 0.020
DIA HC41 C4 single 1.092 0.020
DIA HC42 C4 single 1.092 0.020
DIA C5 C6 single 1.524 0.020
DIA HC51 C5 single 1.092 0.020
DIA HC52 C5 single 1.092 0.020
DIA C6 C7 single 1.524 0.020
DIA HC61 C6 single 1.092 0.020
DIA HC62 C6 single 1.092 0.020
DIA C7 C8 single 1.524 0.020
DIA HC71 C7 single 1.092 0.020
DIA HC72 C7 single 1.092 0.020
DIA C8 N8 single 1.450 0.020
DIA HC81 C8 single 1.092 0.020
DIA HC82 C8 single 1.092 0.020
DIA HN81 N8 single 1.010 0.020
DIA HN82 N8 single 1.010 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
DIA HN81 N8 HN82 120.000 3.000
DIA HN81 N8 C8 120.000 3.000
DIA HN82 N8 C8 120.000 3.000
DIA N8 C8 HC81 109.470 3.000
DIA N8 C8 HC82 109.470 3.000
DIA N8 C8 C7 109.470 3.000
DIA HC81 C8 HC82 107.900 3.000
DIA HC81 C8 C7 109.470 3.000
DIA HC82 C8 C7 109.470 3.000
DIA C8 C7 HC71 109.470 3.000
DIA C8 C7 HC72 109.470 3.000
DIA C8 C7 C6 111.000 3.000
DIA HC71 C7 HC72 107.900 3.000
DIA HC71 C7 C6 109.470 3.000
DIA HC72 C7 C6 109.470 3.000
DIA C7 C6 HC61 109.470 3.000
DIA C7 C6 HC62 109.470 3.000
DIA C7 C6 C5 111.000 3.000
DIA HC61 C6 HC62 107.900 3.000
DIA HC61 C6 C5 109.470 3.000
DIA HC62 C6 C5 109.470 3.000
DIA C6 C5 HC51 109.470 3.000
DIA C6 C5 HC52 109.470 3.000
DIA C6 C5 C4 111.000 3.000
DIA HC51 C5 HC52 107.900 3.000
DIA HC51 C5 C4 109.470 3.000
DIA HC52 C5 C4 109.470 3.000
DIA C5 C4 HC41 109.470 3.000
DIA C5 C4 HC42 109.470 3.000
DIA C5 C4 C3 111.000 3.000
DIA HC41 C4 HC42 107.900 3.000
DIA HC41 C4 C3 109.470 3.000
DIA HC42 C4 C3 109.470 3.000
DIA C4 C3 HC31 109.470 3.000
DIA C4 C3 HC32 109.470 3.000
DIA C4 C3 C2 111.000 3.000
DIA HC31 C3 HC32 107.900 3.000
DIA HC31 C3 C2 109.470 3.000
DIA HC32 C3 C2 109.470 3.000
DIA C3 C2 HC21 109.470 3.000
DIA C3 C2 HC22 109.470 3.000
DIA C3 C2 C1 111.000 3.000
DIA HC21 C2 HC22 107.900 3.000
DIA HC21 C2 C1 109.470 3.000
DIA HC22 C2 C1 109.470 3.000
DIA C2 C1 HC11 109.470 3.000
DIA C2 C1 HC12 109.470 3.000
DIA C2 C1 N1 109.470 3.000
DIA HC11 C1 HC12 107.900 3.000
DIA HC11 C1 N1 109.470 3.000
DIA HC12 C1 N1 109.470 3.000
DIA C1 N1 HN12 120.000 3.000
DIA C1 N1 HN11 120.000 3.000
DIA HN12 N1 HN11 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
DIA var_1 HN82 N8 C8 C7 -66.149 20.000 1
DIA var_2 N8 C8 C7 C6 180.000 20.000 3
DIA var_3 C8 C7 C6 C5 180.000 20.000 3
DIA var_4 C7 C6 C5 C4 180.000 20.000 3
DIA var_5 C6 C5 C4 C3 180.000 20.000 3
DIA var_6 C5 C4 C3 C2 180.000 20.000 3
DIA var_7 C4 C3 C2 C1 180.000 20.000 3
DIA var_8 C3 C2 C1 N1 180.000 20.000 3
DIA var_9 C2 C1 N1 HN11 180.000 20.000 1
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
DIA plan-1 N1 0.020
DIA plan-1 C1 0.020
DIA plan-1 HN11 0.020
DIA plan-1 HN12 0.020
DIA plan-2 N8 0.020
DIA plan-2 C8 0.020
DIA plan-2 HN81 0.020
DIA plan-2 HN82 0.020
# ------------------------------------------------------
|
