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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
2IM 2IM 'PIPERIDIN-2-IMINE ' non-polymer 17 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2IM
#
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
2IM N2 N N 0.000 0.000 0.000 0.000
2IM HN2 H H 0.000 0.476 0.826 0.113
2IM C1 C C 0.000 -1.262 -0.001 -0.282
2IM C2 C CH2 0.000 -2.026 -1.295 -0.464
2IM H21 H H 0.000 -1.427 -2.135 -0.106
2IM H22 H H 0.000 -2.264 -1.442 -1.519
2IM C3 C CH2 0.000 -3.325 -1.209 0.348
2IM H31 H H 0.000 -3.087 -1.159 1.413
2IM H32 H H 0.000 -3.935 -2.094 0.154
2IM C5 C CH2 0.000 -4.097 0.047 -0.065
2IM H51 H H 0.000 -5.041 0.089 0.483
2IM H52 H H 0.000 -4.300 0.011 -1.137
2IM C4 C CH2 0.000 -3.262 1.290 0.257
2IM H41 H H 0.000 -3.104 1.359 1.336
2IM H42 H H 0.000 -3.782 2.184 -0.092
2IM N1 N NH1 0.000 -1.966 1.179 -0.421
2IM HN1 H H 0.000 -1.600 1.941 -0.973
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
2IM N2 n/a C1 START
2IM HN2 N2 . .
2IM C1 N2 C2 .
2IM C2 C1 C3 .
2IM H21 C2 . .
2IM H22 C2 . .
2IM C3 C2 C5 .
2IM H31 C3 . .
2IM H32 C3 . .
2IM C5 C3 C4 .
2IM H51 C5 . .
2IM H52 C5 . .
2IM C4 C5 N1 .
2IM H41 C4 . .
2IM H42 C4 . .
2IM N1 C4 HN1 .
2IM HN1 N1 . END
2IM C1 N1 . ADD
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
2IM C1 N2 double 1.260 0.020
2IM HN2 N2 single 0.954 0.020
2IM C1 N1 single 1.330 0.020
2IM C2 C1 single 1.510 0.020
2IM N1 C4 single 1.450 0.020
2IM HN1 N1 single 1.010 0.020
2IM C4 C5 single 1.524 0.020
2IM H41 C4 single 1.092 0.020
2IM H42 C4 single 1.092 0.020
2IM C5 C3 single 1.524 0.020
2IM H51 C5 single 1.092 0.020
2IM H52 C5 single 1.092 0.020
2IM C3 C2 single 1.524 0.020
2IM H31 C3 single 1.092 0.020
2IM H32 C3 single 1.092 0.020
2IM H21 C2 single 1.092 0.020
2IM H22 C2 single 1.092 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
2IM HN2 N2 C1 120.000 3.000
2IM N2 C1 C2 116.500 3.000
2IM N2 C1 N1 120.000 3.000
2IM C2 C1 N1 116.500 3.000
2IM C1 C2 H21 109.470 3.000
2IM C1 C2 H22 109.470 3.000
2IM C1 C2 C3 109.470 3.000
2IM H21 C2 H22 107.900 3.000
2IM H21 C2 C3 109.470 3.000
2IM H22 C2 C3 109.470 3.000
2IM C2 C3 H31 109.470 3.000
2IM C2 C3 H32 109.470 3.000
2IM C2 C3 C5 111.000 3.000
2IM H31 C3 H32 107.900 3.000
2IM H31 C3 C5 109.470 3.000
2IM H32 C3 C5 109.470 3.000
2IM C3 C5 H51 109.470 3.000
2IM C3 C5 H52 109.470 3.000
2IM C3 C5 C4 111.000 3.000
2IM H51 C5 H52 107.900 3.000
2IM H51 C5 C4 109.470 3.000
2IM H52 C5 C4 109.470 3.000
2IM C5 C4 H41 109.470 3.000
2IM C5 C4 H42 109.470 3.000
2IM C5 C4 N1 112.000 3.000
2IM H41 C4 H42 107.900 3.000
2IM H41 C4 N1 109.470 3.000
2IM H42 C4 N1 109.470 3.000
2IM C4 N1 HN1 118.500 3.000
2IM C4 N1 C1 121.500 3.000
2IM HN1 N1 C1 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
2IM CONST_1 HN2 N2 C1 C2 180.000 0.000 0
2IM CONST_2 N2 C1 N1 C4 -120.000 0.000 0
2IM var_1 N2 C1 C2 C3 120.000 20.000 3
2IM var_2 C1 C2 C3 C5 60.000 20.000 3
2IM var_3 C2 C3 C5 C4 -60.000 20.000 3
2IM var_4 C3 C5 C4 N1 60.000 20.000 3
2IM var_5 C5 C4 N1 C1 -60.000 20.000 3
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
2IM plan-1 N2 0.020
2IM plan-1 C1 0.020
2IM plan-1 HN2 0.020
2IM plan-1 N1 0.020
2IM plan-1 C2 0.020
2IM plan-1 HN1 0.020
2IM plan-2 N1 0.020
2IM plan-2 C1 0.020
2IM plan-2 C4 0.020
2IM plan-2 HN1 0.020
# ------------------------------------------------------
|
