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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
SPM SPM 'SPERMINE ' non-polymer 40 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPM
#
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
SPM N14 N NH2 0.000 0.000 0.000 0.000
SPM HN41 H H 0.000 0.609 -0.797 -0.146
SPM HN42 H H 0.000 0.325 0.777 0.564
SPM C13 C CH2 0.000 -1.341 0.029 -0.600
SPM H131 H H 0.000 -1.464 -0.836 -1.255
SPM H132 H H 0.000 -1.457 0.945 -1.183
SPM C12 C CH2 0.000 -2.396 -0.012 0.505
SPM H121 H H 0.000 -2.269 0.853 1.160
SPM H122 H H 0.000 -2.277 -0.928 1.087
SPM C11 C CH2 0.000 -3.792 0.020 -0.119
SPM H111 H H 0.000 -3.916 -0.844 -0.775
SPM H112 H H 0.000 -3.909 0.937 -0.701
SPM N10 N NH1 0.000 -4.806 -0.019 0.943
SPM HN0 H H 0.000 -4.635 -0.061 1.938
SPM C9 C CH2 0.000 -6.115 0.013 0.279
SPM H91 H H 0.000 -6.209 -0.852 -0.381
SPM H92 H H 0.000 -6.201 0.929 -0.309
SPM C8 C CH2 0.000 -7.224 -0.025 1.332
SPM H81 H H 0.000 -7.127 0.840 1.992
SPM H82 H H 0.000 -7.135 -0.941 1.920
SPM C7 C CH2 0.000 -8.586 0.009 0.641
SPM H71 H H 0.000 -8.680 -0.855 -0.020
SPM H72 H H 0.000 -8.673 0.926 0.053
SPM C6 C CH2 0.000 -9.695 -0.030 1.694
SPM H61 H H 0.000 -9.598 0.835 2.354
SPM H62 H H 0.000 -9.605 -0.946 2.281
SPM N5 N NH1 0.000 -11.004 0.002 1.031
SPM HN5 H H 0.000 -11.175 0.043 0.036
SPM C4 C CH2 0.000 -12.018 -0.036 2.092
SPM H41 H H 0.000 -11.891 0.829 2.747
SPM H42 H H 0.000 -11.899 -0.952 2.675
SPM C3 C CH2 0.000 -13.414 -0.005 1.468
SPM H31 H H 0.000 -13.538 -0.870 0.813
SPM H32 H H 0.000 -13.531 0.911 0.885
SPM C2 C CH2 0.000 -14.470 -0.046 2.573
SPM H21 H H 0.000 -14.343 0.819 3.228
SPM H22 H H 0.000 -14.350 -0.962 3.155
SPM N1 N NH2 0.000 -15.810 -0.016 1.974
SPM HN12 H H 0.000 -16.424 -0.818 2.054
SPM HN11 H H 0.000 -16.130 0.807 1.477
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
SPM N14 n/a C13 START
SPM HN41 N14 . .
SPM HN42 N14 . .
SPM C13 N14 C12 .
SPM H131 C13 . .
SPM H132 C13 . .
SPM C12 C13 C11 .
SPM H121 C12 . .
SPM H122 C12 . .
SPM C11 C12 N10 .
SPM H111 C11 . .
SPM H112 C11 . .
SPM N10 C11 C9 .
SPM HN0 N10 . .
SPM C9 N10 C8 .
SPM H91 C9 . .
SPM H92 C9 . .
SPM C8 C9 C7 .
SPM H81 C8 . .
SPM H82 C8 . .
SPM C7 C8 C6 .
SPM H71 C7 . .
SPM H72 C7 . .
SPM C6 C7 N5 .
SPM H61 C6 . .
SPM H62 C6 . .
SPM N5 C6 C4 .
SPM HN5 N5 . .
SPM C4 N5 C3 .
SPM H41 C4 . .
SPM H42 C4 . .
SPM C3 C4 C2 .
SPM H31 C3 . .
SPM H32 C3 . .
SPM C2 C3 N1 .
SPM H21 C2 . .
SPM H22 C2 . .
SPM N1 C2 HN11 .
SPM HN12 N1 . .
SPM 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
SPM N1 C2 single 1.450 0.020
SPM HN11 N1 single 1.010 0.020
SPM HN12 N1 single 1.010 0.020
SPM C2 C3 single 1.524 0.020
SPM H21 C2 single 1.092 0.020
SPM H22 C2 single 1.092 0.020
SPM C3 C4 single 1.524 0.020
SPM H31 C3 single 1.092 0.020
SPM H32 C3 single 1.092 0.020
SPM C4 N5 single 1.450 0.020
SPM H41 C4 single 1.092 0.020
SPM H42 C4 single 1.092 0.020
SPM N5 C6 single 1.450 0.020
SPM HN5 N5 single 1.010 0.020
SPM C6 C7 single 1.524 0.020
SPM H61 C6 single 1.092 0.020
SPM H62 C6 single 1.092 0.020
SPM C7 C8 single 1.524 0.020
SPM H71 C7 single 1.092 0.020
SPM H72 C7 single 1.092 0.020
SPM C8 C9 single 1.524 0.020
SPM H81 C8 single 1.092 0.020
SPM H82 C8 single 1.092 0.020
SPM C9 N10 single 1.450 0.020
SPM H91 C9 single 1.092 0.020
SPM H92 C9 single 1.092 0.020
SPM N10 C11 single 1.450 0.020
SPM HN0 N10 single 1.010 0.020
SPM C11 C12 single 1.524 0.020
SPM H111 C11 single 1.092 0.020
SPM H112 C11 single 1.092 0.020
SPM C12 C13 single 1.524 0.020
SPM H121 C12 single 1.092 0.020
SPM H122 C12 single 1.092 0.020
SPM C13 N14 single 1.450 0.020
SPM H131 C13 single 1.092 0.020
SPM H132 C13 single 1.092 0.020
SPM HN41 N14 single 1.010 0.020
SPM HN42 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
SPM HN41 N14 HN42 120.000 3.000
SPM HN41 N14 C13 120.000 3.000
SPM HN42 N14 C13 120.000 3.000
SPM N14 C13 H131 109.470 3.000
SPM N14 C13 H132 109.470 3.000
SPM N14 C13 C12 109.470 3.000
SPM H131 C13 H132 107.900 3.000
SPM H131 C13 C12 109.470 3.000
SPM H132 C13 C12 109.470 3.000
SPM C13 C12 H121 109.470 3.000
SPM C13 C12 H122 109.470 3.000
SPM C13 C12 C11 111.000 3.000
SPM H121 C12 H122 107.900 3.000
SPM H121 C12 C11 109.470 3.000
SPM H122 C12 C11 109.470 3.000
SPM C12 C11 H111 109.470 3.000
SPM C12 C11 H112 109.470 3.000
SPM C12 C11 N10 112.000 3.000
SPM H111 C11 H112 107.900 3.000
SPM H111 C11 N10 109.470 3.000
SPM H112 C11 N10 109.470 3.000
SPM C11 N10 HN0 118.500 3.000
SPM C11 N10 C9 120.000 3.000
SPM HN0 N10 C9 118.500 3.000
SPM N10 C9 H91 109.470 3.000
SPM N10 C9 H92 109.470 3.000
SPM N10 C9 C8 112.000 3.000
SPM H91 C9 H92 107.900 3.000
SPM H91 C9 C8 109.470 3.000
SPM H92 C9 C8 109.470 3.000
SPM C9 C8 H81 109.470 3.000
SPM C9 C8 H82 109.470 3.000
SPM C9 C8 C7 111.000 3.000
SPM H81 C8 H82 107.900 3.000
SPM H81 C8 C7 109.470 3.000
SPM H82 C8 C7 109.470 3.000
SPM C8 C7 H71 109.470 3.000
SPM C8 C7 H72 109.470 3.000
SPM C8 C7 C6 111.000 3.000
SPM H71 C7 H72 107.900 3.000
SPM H71 C7 C6 109.470 3.000
SPM H72 C7 C6 109.470 3.000
SPM C7 C6 H61 109.470 3.000
SPM C7 C6 H62 109.470 3.000
SPM C7 C6 N5 112.000 3.000
SPM H61 C6 H62 107.900 3.000
SPM H61 C6 N5 109.470 3.000
SPM H62 C6 N5 109.470 3.000
SPM C6 N5 HN5 118.500 3.000
SPM C6 N5 C4 120.000 3.000
SPM HN5 N5 C4 118.500 3.000
SPM N5 C4 H41 109.470 3.000
SPM N5 C4 H42 109.470 3.000
SPM N5 C4 C3 112.000 3.000
SPM H41 C4 H42 107.900 3.000
SPM H41 C4 C3 109.470 3.000
SPM H42 C4 C3 109.470 3.000
SPM C4 C3 H31 109.470 3.000
SPM C4 C3 H32 109.470 3.000
SPM C4 C3 C2 111.000 3.000
SPM H31 C3 H32 107.900 3.000
SPM H31 C3 C2 109.470 3.000
SPM H32 C3 C2 109.470 3.000
SPM C3 C2 H21 109.470 3.000
SPM C3 C2 H22 109.470 3.000
SPM C3 C2 N1 109.470 3.000
SPM H21 C2 H22 107.900 3.000
SPM H21 C2 N1 109.470 3.000
SPM H22 C2 N1 109.470 3.000
SPM C2 N1 HN12 120.000 3.000
SPM C2 N1 HN11 120.000 3.000
SPM 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
SPM var_1 HN42 N14 C13 C12 -66.136 20.000 1
SPM var_2 N14 C13 C12 C11 179.936 20.000 3
SPM var_3 C13 C12 C11 N10 179.982 20.000 3
SPM var_4 C12 C11 N10 C9 -179.962 20.000 3
SPM var_5 C11 N10 C9 C8 -179.963 20.000 3
SPM var_6 N10 C9 C8 C7 179.982 20.000 3
SPM var_7 C9 C8 C7 C6 179.960 20.000 3
SPM var_8 C8 C7 C6 N5 -179.983 20.000 3
SPM var_9 C7 C6 N5 C4 -179.958 20.000 3
SPM var_10 C6 N5 C4 C3 -179.995 20.000 3
SPM var_11 N5 C4 C3 C2 179.979 20.000 3
SPM var_12 C4 C3 C2 N1 179.981 20.000 3
SPM var_13 C3 C2 N1 HN11 -66.250 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
SPM plan-1 N1 0.020
SPM plan-1 C2 0.020
SPM plan-1 HN11 0.020
SPM plan-1 HN12 0.020
SPM plan-2 N5 0.020
SPM plan-2 C4 0.020
SPM plan-2 C6 0.020
SPM plan-2 HN5 0.020
SPM plan-3 N10 0.020
SPM plan-3 C9 0.020
SPM plan-3 C11 0.020
SPM plan-3 HN0 0.020
SPM plan-4 N14 0.020
SPM plan-4 C13 0.020
SPM plan-4 HN41 0.020
SPM plan-4 HN42 0.020
# ------------------------------------------------------
|
