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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
SPE SPE 'THERMINE ' non-polymer 37 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPE
#
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
SPE N13 N NH2 0.000 0.000 0.000 0.000
SPE HN31 H H 0.000 0.627 0.796 -0.002
SPE HN32 H H 0.000 0.176 -0.772 -0.632
SPE C12 C CH2 0.000 -1.152 -0.034 0.910
SPE H121 H H 0.000 -1.109 0.826 1.582
SPE H122 H H 0.000 -1.123 -0.954 1.497
SPE C11 C CH2 0.000 -2.447 0.015 0.098
SPE H111 H H 0.000 -2.486 -0.845 -0.574
SPE H112 H H 0.000 -2.473 0.935 -0.489
SPE C10 C CH2 0.000 -3.647 -0.021 1.046
SPE H101 H H 0.000 -3.605 0.839 1.718
SPE H102 H H 0.000 -3.618 -0.942 1.633
SPE N9 N NH1 0.000 -4.890 0.025 0.267
SPE HN9 H H 0.000 -4.970 0.073 -0.739
SPE C8 C CH2 0.000 -5.996 -0.011 1.231
SPE H81 H H 0.000 -5.924 0.850 1.899
SPE H82 H H 0.000 -5.937 -0.931 1.817
SPE C7 C CH2 0.000 -7.329 0.033 0.482
SPE H71 H H 0.000 -7.399 -0.828 -0.186
SPE H72 H H 0.000 -7.386 0.952 -0.104
SPE C6 C CH2 0.000 -8.481 -0.005 1.488
SPE H61 H H 0.000 -8.409 0.855 2.157
SPE H62 H H 0.000 -8.422 -0.926 2.073
SPE N5 N NH1 0.000 -9.761 0.038 0.769
SPE HN5 H H 0.000 -9.888 0.086 -0.232
SPE C4 C CH2 0.000 -10.819 -0.001 1.786
SPE H41 H H 0.000 -10.716 0.859 2.450
SPE H42 H H 0.000 -10.729 -0.922 2.367
SPE C3 C CH2 0.000 -12.187 0.041 1.103
SPE H31 H H 0.000 -12.287 -0.820 0.438
SPE H32 H H 0.000 -12.274 0.961 0.521
SPE C2 C CH2 0.000 -13.289 -0.001 2.162
SPE H21 H H 0.000 -13.186 0.859 2.827
SPE H22 H H 0.000 -13.200 -0.921 2.742
SPE N1 N NH2 0.000 -14.603 0.041 1.506
SPE HN12 H H 0.000 -15.224 -0.757 1.555
SPE HN11 H H 0.000 -14.895 0.869 1.000
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
SPE N13 n/a C12 START
SPE HN31 N13 . .
SPE HN32 N13 . .
SPE C12 N13 C11 .
SPE H121 C12 . .
SPE H122 C12 . .
SPE C11 C12 C10 .
SPE H111 C11 . .
SPE H112 C11 . .
SPE C10 C11 N9 .
SPE H101 C10 . .
SPE H102 C10 . .
SPE N9 C10 C8 .
SPE HN9 N9 . .
SPE C8 N9 C7 .
SPE H81 C8 . .
SPE H82 C8 . .
SPE C7 C8 C6 .
SPE H71 C7 . .
SPE H72 C7 . .
SPE C6 C7 N5 .
SPE H61 C6 . .
SPE H62 C6 . .
SPE N5 C6 C4 .
SPE HN5 N5 . .
SPE C4 N5 C3 .
SPE H41 C4 . .
SPE H42 C4 . .
SPE C3 C4 C2 .
SPE H31 C3 . .
SPE H32 C3 . .
SPE C2 C3 N1 .
SPE H21 C2 . .
SPE H22 C2 . .
SPE N1 C2 HN11 .
SPE HN12 N1 . .
SPE 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
SPE N1 C2 single 1.450 0.020
SPE HN11 N1 single 1.010 0.020
SPE HN12 N1 single 1.010 0.020
SPE C2 C3 single 1.524 0.020
SPE H21 C2 single 1.092 0.020
SPE H22 C2 single 1.092 0.020
SPE C3 C4 single 1.524 0.020
SPE H31 C3 single 1.092 0.020
SPE H32 C3 single 1.092 0.020
SPE C4 N5 single 1.450 0.020
SPE H41 C4 single 1.092 0.020
SPE H42 C4 single 1.092 0.020
SPE N5 C6 single 1.450 0.020
SPE HN5 N5 single 1.010 0.020
SPE C6 C7 single 1.524 0.020
SPE H61 C6 single 1.092 0.020
SPE H62 C6 single 1.092 0.020
SPE C7 C8 single 1.524 0.020
SPE H71 C7 single 1.092 0.020
SPE H72 C7 single 1.092 0.020
SPE C8 N9 single 1.450 0.020
SPE H81 C8 single 1.092 0.020
SPE H82 C8 single 1.092 0.020
SPE N9 C10 single 1.450 0.020
SPE HN9 N9 single 1.010 0.020
SPE C10 C11 single 1.524 0.020
SPE H101 C10 single 1.092 0.020
SPE H102 C10 single 1.092 0.020
SPE C11 C12 single 1.524 0.020
SPE H111 C11 single 1.092 0.020
SPE H112 C11 single 1.092 0.020
SPE C12 N13 single 1.450 0.020
SPE H121 C12 single 1.092 0.020
SPE H122 C12 single 1.092 0.020
SPE HN31 N13 single 1.010 0.020
SPE HN32 N13 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
SPE HN31 N13 HN32 120.000 3.000
SPE HN31 N13 C12 120.000 3.000
SPE HN32 N13 C12 120.000 3.000
SPE N13 C12 H121 109.470 3.000
SPE N13 C12 H122 109.470 3.000
SPE N13 C12 C11 109.470 3.000
SPE H121 C12 H122 107.900 3.000
SPE H121 C12 C11 109.470 3.000
SPE H122 C12 C11 109.470 3.000
SPE C12 C11 H111 109.470 3.000
SPE C12 C11 H112 109.470 3.000
SPE C12 C11 C10 111.000 3.000
SPE H111 C11 H112 107.900 3.000
SPE H111 C11 C10 109.470 3.000
SPE H112 C11 C10 109.470 3.000
SPE C11 C10 H101 109.470 3.000
SPE C11 C10 H102 109.470 3.000
SPE C11 C10 N9 112.000 3.000
SPE H101 C10 H102 107.900 3.000
SPE H101 C10 N9 109.470 3.000
SPE H102 C10 N9 109.470 3.000
SPE C10 N9 HN9 118.500 3.000
SPE C10 N9 C8 120.000 3.000
SPE HN9 N9 C8 118.500 3.000
SPE N9 C8 H81 109.470 3.000
SPE N9 C8 H82 109.470 3.000
SPE N9 C8 C7 112.000 3.000
SPE H81 C8 H82 107.900 3.000
SPE H81 C8 C7 109.470 3.000
SPE H82 C8 C7 109.470 3.000
SPE C8 C7 H71 109.470 3.000
SPE C8 C7 H72 109.470 3.000
SPE C8 C7 C6 111.000 3.000
SPE H71 C7 H72 107.900 3.000
SPE H71 C7 C6 109.470 3.000
SPE H72 C7 C6 109.470 3.000
SPE C7 C6 H61 109.470 3.000
SPE C7 C6 H62 109.470 3.000
SPE C7 C6 N5 112.000 3.000
SPE H61 C6 H62 107.900 3.000
SPE H61 C6 N5 109.470 3.000
SPE H62 C6 N5 109.470 3.000
SPE C6 N5 HN5 118.500 3.000
SPE C6 N5 C4 120.000 3.000
SPE HN5 N5 C4 118.500 3.000
SPE N5 C4 H41 109.470 3.000
SPE N5 C4 H42 109.470 3.000
SPE N5 C4 C3 112.000 3.000
SPE H41 C4 H42 107.900 3.000
SPE H41 C4 C3 109.470 3.000
SPE H42 C4 C3 109.470 3.000
SPE C4 C3 H31 109.470 3.000
SPE C4 C3 H32 109.470 3.000
SPE C4 C3 C2 111.000 3.000
SPE H31 C3 H32 107.900 3.000
SPE H31 C3 C2 109.470 3.000
SPE H32 C3 C2 109.470 3.000
SPE C3 C2 H21 109.470 3.000
SPE C3 C2 H22 109.470 3.000
SPE C3 C2 N1 109.470 3.000
SPE H21 C2 H22 107.900 3.000
SPE H21 C2 N1 109.470 3.000
SPE H22 C2 N1 109.470 3.000
SPE C2 N1 HN12 120.000 3.000
SPE C2 N1 HN11 120.000 3.000
SPE 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
SPE var_1 HN32 N13 C12 C11 -66.169 20.000 1
SPE var_2 N13 C12 C11 C10 179.989 20.000 3
SPE var_3 C12 C11 C10 N9 -179.986 20.000 3
SPE var_4 C11 C10 N9 C8 -179.962 20.000 3
SPE var_5 C10 N9 C8 C7 -179.930 20.000 3
SPE var_6 N9 C8 C7 C6 179.993 20.000 3
SPE var_7 C8 C7 C6 N5 179.941 20.000 3
SPE var_8 C7 C6 N5 C4 179.988 20.000 3
SPE var_9 C6 N5 C4 C3 -179.982 20.000 3
SPE var_10 N5 C4 C3 C2 179.995 20.000 3
SPE var_11 C4 C3 C2 N1 179.943 20.000 3
SPE var_12 C3 C2 N1 HN11 -66.186 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
SPE plan-1 N1 0.020
SPE plan-1 C2 0.020
SPE plan-1 HN11 0.020
SPE plan-1 HN12 0.020
SPE plan-2 N5 0.020
SPE plan-2 C4 0.020
SPE plan-2 C6 0.020
SPE plan-2 HN5 0.020
SPE plan-3 N9 0.020
SPE plan-3 C8 0.020
SPE plan-3 C10 0.020
SPE plan-3 HN9 0.020
SPE plan-4 N13 0.020
SPE plan-4 C12 0.020
SPE plan-4 HN31 0.020
SPE plan-4 HN32 0.020
# ------------------------------------------------------
|
