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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
297 297 'dodecane-1,12-diamine ' non-polymer 42 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_297
#
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
297 N14 N NH2 0.000 0.000 0.000 0.000
297 HN14 H H 0.000 0.694 -0.135 0.726
297 HN1B H H 0.000 0.174 0.678 -0.733
297 C13 C CH2 0.000 -1.245 -0.779 0.010
297 H13 H H 0.000 -1.278 -1.400 0.907
297 H13A H H 0.000 -1.281 -1.418 -0.875
297 C12 C CH2 0.000 -2.443 0.172 0.001
297 H12 H H 0.000 -2.407 0.793 -0.896
297 H12A H H 0.000 -2.405 0.811 0.886
297 C11 C CH2 0.000 -3.740 -0.639 0.011
297 H11 H H 0.000 -3.773 -1.260 0.909
297 H11A H H 0.000 -3.775 -1.279 -0.873
297 C10 C CH2 0.000 -4.938 0.313 0.002
297 H10 H H 0.000 -4.903 0.933 -0.897
297 H10A H H 0.000 -4.901 0.953 0.886
297 C9 C CH2 0.000 -6.234 -0.500 0.013
297 H9 H H 0.000 -6.267 -1.120 0.911
297 H9A H H 0.000 -6.269 -1.140 -0.872
297 C8 C CH2 0.000 -7.432 0.453 0.003
297 H8 H H 0.000 -7.397 1.073 -0.895
297 H8A H H 0.000 -7.394 1.093 0.887
297 C7 C CH2 0.000 -8.729 -0.359 0.014
297 H7 H H 0.000 -8.762 -0.979 0.912
297 H7A H H 0.000 -8.764 -0.999 -0.870
297 C6 C CH2 0.000 -9.927 0.592 0.005
297 H6 H H 0.000 -9.892 1.213 -0.893
297 H6A H H 0.000 -9.890 1.232 0.889
297 C5 C CH2 0.000 -11.223 -0.219 0.014
297 H5 H H 0.000 -11.256 -0.840 0.912
297 H5A H H 0.000 -11.258 -0.859 -0.870
297 C4 C CH2 0.000 -12.421 0.732 0.006
297 H4 H H 0.000 -12.386 1.353 -0.892
297 H4A H H 0.000 -12.384 1.371 0.891
297 C3 C CH2 0.000 -13.718 -0.080 0.016
297 H3 H H 0.000 -13.752 -0.700 0.914
297 H3A H H 0.000 -13.753 -0.719 -0.869
297 C2 C CH2 0.000 -14.916 0.872 0.006
297 H2 H H 0.000 -14.880 1.492 -0.892
297 H2A H H 0.000 -14.878 1.511 0.891
297 N1 N NH2 0.000 -16.161 0.093 0.016
297 HN1A H H 0.000 -16.131 -0.920 0.027
297 HN1 H H 0.000 -17.059 0.563 0.012
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
297 N14 n/a C13 START
297 HN14 N14 . .
297 HN1B N14 . .
297 C13 N14 C12 .
297 H13 C13 . .
297 H13A C13 . .
297 C12 C13 C11 .
297 H12 C12 . .
297 H12A C12 . .
297 C11 C12 C10 .
297 H11 C11 . .
297 H11A C11 . .
297 C10 C11 C9 .
297 H10 C10 . .
297 H10A C10 . .
297 C9 C10 C8 .
297 H9 C9 . .
297 H9A C9 . .
297 C8 C9 C7 .
297 H8 C8 . .
297 H8A C8 . .
297 C7 C8 C6 .
297 H7 C7 . .
297 H7A C7 . .
297 C6 C7 C5 .
297 H6 C6 . .
297 H6A C6 . .
297 C5 C6 C4 .
297 H5 C5 . .
297 H5A C5 . .
297 C4 C5 C3 .
297 H4 C4 . .
297 H4A C4 . .
297 C3 C4 C2 .
297 H3 C3 . .
297 H3A C3 . .
297 C2 C3 N1 .
297 H2 C2 . .
297 H2A C2 . .
297 N1 C2 HN1 .
297 HN1A N1 . .
297 HN1 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
297 N1 C2 single 1.450 0.020
297 C2 C3 single 1.524 0.020
297 C3 C4 single 1.524 0.020
297 C4 C5 single 1.524 0.020
297 C5 C6 single 1.524 0.020
297 C6 C7 single 1.524 0.020
297 C7 C8 single 1.524 0.020
297 C8 C9 single 1.524 0.020
297 C9 C10 single 1.524 0.020
297 C10 C11 single 1.524 0.020
297 C11 C12 single 1.524 0.020
297 C12 C13 single 1.524 0.020
297 C13 N14 single 1.450 0.020
297 HN1 N1 single 1.010 0.020
297 HN1A N1 single 1.010 0.020
297 H2 C2 single 1.092 0.020
297 H2A C2 single 1.092 0.020
297 H3 C3 single 1.092 0.020
297 H3A C3 single 1.092 0.020
297 H4 C4 single 1.092 0.020
297 H4A C4 single 1.092 0.020
297 H5 C5 single 1.092 0.020
297 H5A C5 single 1.092 0.020
297 H6 C6 single 1.092 0.020
297 H6A C6 single 1.092 0.020
297 H7 C7 single 1.092 0.020
297 H7A C7 single 1.092 0.020
297 H8 C8 single 1.092 0.020
297 H8A C8 single 1.092 0.020
297 H9 C9 single 1.092 0.020
297 H9A C9 single 1.092 0.020
297 H10 C10 single 1.092 0.020
297 H10A C10 single 1.092 0.020
297 H11 C11 single 1.092 0.020
297 H11A C11 single 1.092 0.020
297 H12 C12 single 1.092 0.020
297 H12A C12 single 1.092 0.020
297 H13 C13 single 1.092 0.020
297 H13A C13 single 1.092 0.020
297 HN14 N14 single 1.010 0.020
297 HN1B N14 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
297 HN14 N14 HN1B 120.000 3.000
297 HN14 N14 C13 120.000 3.000
297 HN1B N14 C13 120.000 3.000
297 N14 C13 H13 109.470 3.000
297 N14 C13 H13A 109.470 3.000
297 N14 C13 C12 109.470 3.000
297 H13 C13 H13A 107.900 3.000
297 H13 C13 C12 109.470 3.000
297 H13A C13 C12 109.470 3.000
297 C13 C12 H12 109.470 3.000
297 C13 C12 H12A 109.470 3.000
297 C13 C12 C11 111.000 3.000
297 H12 C12 H12A 107.900 3.000
297 H12 C12 C11 109.470 3.000
297 H12A C12 C11 109.470 3.000
297 C12 C11 H11 109.470 3.000
297 C12 C11 H11A 109.470 3.000
297 C12 C11 C10 111.000 3.000
297 H11 C11 H11A 107.900 3.000
297 H11 C11 C10 109.470 3.000
297 H11A C11 C10 109.470 3.000
297 C11 C10 H10 109.470 3.000
297 C11 C10 H10A 109.470 3.000
297 C11 C10 C9 111.000 3.000
297 H10 C10 H10A 107.900 3.000
297 H10 C10 C9 109.470 3.000
297 H10A C10 C9 109.470 3.000
297 C10 C9 H9 109.470 3.000
297 C10 C9 H9A 109.470 3.000
297 C10 C9 C8 111.000 3.000
297 H9 C9 H9A 107.900 3.000
297 H9 C9 C8 109.470 3.000
297 H9A C9 C8 109.470 3.000
297 C9 C8 H8 109.470 3.000
297 C9 C8 H8A 109.470 3.000
297 C9 C8 C7 111.000 3.000
297 H8 C8 H8A 107.900 3.000
297 H8 C8 C7 109.470 3.000
297 H8A C8 C7 109.470 3.000
297 C8 C7 H7 109.470 3.000
297 C8 C7 H7A 109.470 3.000
297 C8 C7 C6 111.000 3.000
297 H7 C7 H7A 107.900 3.000
297 H7 C7 C6 109.470 3.000
297 H7A C7 C6 109.470 3.000
297 C7 C6 H6 109.470 3.000
297 C7 C6 H6A 109.470 3.000
297 C7 C6 C5 111.000 3.000
297 H6 C6 H6A 107.900 3.000
297 H6 C6 C5 109.470 3.000
297 H6A C6 C5 109.470 3.000
297 C6 C5 H5 109.470 3.000
297 C6 C5 H5A 109.470 3.000
297 C6 C5 C4 111.000 3.000
297 H5 C5 H5A 107.900 3.000
297 H5 C5 C4 109.470 3.000
297 H5A C5 C4 109.470 3.000
297 C5 C4 H4 109.470 3.000
297 C5 C4 H4A 109.470 3.000
297 C5 C4 C3 111.000 3.000
297 H4 C4 H4A 107.900 3.000
297 H4 C4 C3 109.470 3.000
297 H4A C4 C3 109.470 3.000
297 C4 C3 H3 109.470 3.000
297 C4 C3 H3A 109.470 3.000
297 C4 C3 C2 111.000 3.000
297 H3 C3 H3A 107.900 3.000
297 H3 C3 C2 109.470 3.000
297 H3A C3 C2 109.470 3.000
297 C3 C2 H2 109.470 3.000
297 C3 C2 H2A 109.470 3.000
297 C3 C2 N1 109.470 3.000
297 H2 C2 H2A 107.900 3.000
297 H2 C2 N1 109.470 3.000
297 H2A C2 N1 109.470 3.000
297 C2 N1 HN1A 120.000 3.000
297 C2 N1 HN1 120.000 3.000
297 HN1A N1 HN1 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
297 var_1 HN1B N14 C13 C12 -56.036 20.000 1
297 var_2 N14 C13 C12 C11 179.985 20.000 3
297 var_3 C13 C12 C11 C10 -179.961 20.000 3
297 var_4 C12 C11 C10 C9 -179.961 20.000 3
297 var_5 C11 C10 C9 C8 180.000 20.000 3
297 var_6 C10 C9 C8 C7 -180.000 20.000 3
297 var_7 C9 C8 C7 C6 -180.000 20.000 3
297 var_8 C8 C7 C6 C5 179.960 20.000 3
297 var_9 C7 C6 C5 C4 179.960 20.000 3
297 var_10 C6 C5 C4 C3 180.000 20.000 3
297 var_11 C5 C4 C3 C2 -179.960 20.000 3
297 var_12 C4 C3 C2 N1 -179.985 20.000 3
297 var_13 C3 C2 N1 HN1 179.979 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
297 plan-1 N1 0.020
297 plan-1 C2 0.020
297 plan-1 HN1 0.020
297 plan-1 HN1A 0.020
297 plan-2 N14 0.020
297 plan-2 C13 0.020
297 plan-2 HN14 0.020
297 plan-2 HN1B 0.020
# ------------------------------------------------------
|
