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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
PUT PUT '1,4-DIAMINOBUTANE ' non-polymer 18 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PUT
#
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
PUT N1 N NH2 0.000 0.000 0.000 0.000
PUT HN11 H H 0.000 0.571 -0.797 -0.256
PUT HN12 H H 0.000 0.435 0.803 0.439
PUT C1 C CH2 0.000 -1.444 -0.009 -0.263
PUT H11 H H 0.000 -1.703 -0.901 -0.835
PUT H12 H H 0.000 -1.714 0.881 -0.835
PUT C2 C CH2 0.000 -2.205 -0.013 1.064
PUT H21 H H 0.000 -1.943 0.880 1.635
PUT H22 H H 0.000 -1.932 -0.903 1.635
PUT C3 C CH2 0.000 -3.709 -0.022 0.790
PUT H31 H H 0.000 -3.969 -0.915 0.217
PUT H32 H H 0.000 -3.979 0.867 0.217
PUT C4 C CH2 0.000 -4.470 -0.027 2.116
PUT H41 H H 0.000 -4.208 0.866 2.688
PUT H42 H H 0.000 -4.198 -0.916 2.688
PUT N2 N NH2 0.000 -5.914 -0.035 1.854
PUT HN22 H H 0.000 -6.475 -0.839 2.109
PUT HN21 H H 0.000 -6.359 0.762 1.416
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
PUT N1 n/a C1 START
PUT HN11 N1 . .
PUT HN12 N1 . .
PUT C1 N1 C2 .
PUT H11 C1 . .
PUT H12 C1 . .
PUT C2 C1 C3 .
PUT H21 C2 . .
PUT H22 C2 . .
PUT C3 C2 C4 .
PUT H31 C3 . .
PUT H32 C3 . .
PUT C4 C3 N2 .
PUT H41 C4 . .
PUT H42 C4 . .
PUT N2 C4 HN21 .
PUT HN22 N2 . .
PUT HN21 N2 . 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
PUT N2 C4 single 1.450 0.020
PUT HN21 N2 single 1.010 0.020
PUT HN22 N2 single 1.010 0.020
PUT C4 C3 single 1.524 0.020
PUT H41 C4 single 1.092 0.020
PUT H42 C4 single 1.092 0.020
PUT C3 C2 single 1.524 0.020
PUT H31 C3 single 1.092 0.020
PUT H32 C3 single 1.092 0.020
PUT C2 C1 single 1.524 0.020
PUT H21 C2 single 1.092 0.020
PUT H22 C2 single 1.092 0.020
PUT C1 N1 single 1.450 0.020
PUT H11 C1 single 1.092 0.020
PUT H12 C1 single 1.092 0.020
PUT HN11 N1 single 1.010 0.020
PUT HN12 N1 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
PUT HN11 N1 HN12 120.000 3.000
PUT HN11 N1 C1 120.000 3.000
PUT HN12 N1 C1 120.000 3.000
PUT N1 C1 H11 109.470 3.000
PUT N1 C1 H12 109.470 3.000
PUT N1 C1 C2 109.470 3.000
PUT H11 C1 H12 107.900 3.000
PUT H11 C1 C2 109.470 3.000
PUT H12 C1 C2 109.470 3.000
PUT C1 C2 H21 109.470 3.000
PUT C1 C2 H22 109.470 3.000
PUT C1 C2 C3 111.000 3.000
PUT H21 C2 H22 107.900 3.000
PUT H21 C2 C3 109.470 3.000
PUT H22 C2 C3 109.470 3.000
PUT C2 C3 H31 109.470 3.000
PUT C2 C3 H32 109.470 3.000
PUT C2 C3 C4 111.000 3.000
PUT H31 C3 H32 107.900 3.000
PUT H31 C3 C4 109.470 3.000
PUT H32 C3 C4 109.470 3.000
PUT C3 C4 H41 109.470 3.000
PUT C3 C4 H42 109.470 3.000
PUT C3 C4 N2 109.470 3.000
PUT H41 C4 H42 107.900 3.000
PUT H41 C4 N2 109.470 3.000
PUT H42 C4 N2 109.470 3.000
PUT C4 N2 HN22 120.000 3.000
PUT C4 N2 HN21 120.000 3.000
PUT HN22 N2 HN21 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
PUT var_1 HN12 N1 C1 C2 -66.194 20.000 1
PUT var_2 N1 C1 C2 C3 180.000 20.000 3
PUT var_3 C1 C2 C3 C4 180.000 20.000 3
PUT var_4 C2 C3 C4 N2 180.000 20.000 3
PUT var_5 C3 C4 N2 HN21 -66.240 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
PUT plan-1 N2 0.020
PUT plan-1 C4 0.020
PUT plan-1 HN21 0.020
PUT plan-1 HN22 0.020
PUT plan-2 N1 0.020
PUT plan-2 C1 0.020
PUT plan-2 HN11 0.020
PUT plan-2 HN12 0.020
# ------------------------------------------------------
|
