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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
DMN DMN 'DIMETHYLAMINE ' non-polymer 10 3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMN
#
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
DMN C3 C CH3 0.000 0.000 0.000 0.000
DMN H31 H H 0.000 1.057 -0.084 0.034
DMN H32 H H 0.000 -0.393 -0.778 -0.604
DMN H33 H H 0.000 -0.263 0.937 -0.422
DMN N1 N NH1 0.000 -0.548 -0.102 1.358
DMN HN1 H H 0.000 -0.023 -0.232 2.211
DMN C2 C CH3 0.000 -2.006 0.020 1.236
DMN H23 H H 0.000 -2.250 0.957 0.803
DMN H22 H H 0.000 -2.380 -0.758 0.621
DMN H21 H H 0.000 -2.451 -0.048 2.196
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
DMN C3 n/a N1 START
DMN H31 C3 . .
DMN H32 C3 . .
DMN H33 C3 . .
DMN N1 C3 C2 .
DMN HN1 N1 . .
DMN C2 N1 H21 .
DMN H23 C2 . .
DMN H22 C2 . .
DMN H21 C2 . 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
DMN C2 N1 single 1.450 0.020
DMN N1 C3 single 1.450 0.020
DMN HN1 N1 single 1.010 0.020
DMN H21 C2 single 1.059 0.020
DMN H22 C2 single 1.059 0.020
DMN H23 C2 single 1.059 0.020
DMN H31 C3 single 1.059 0.020
DMN H32 C3 single 1.059 0.020
DMN H33 C3 single 1.059 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
DMN H31 C3 H32 109.470 3.000
DMN H31 C3 H33 109.470 3.000
DMN H32 C3 H33 109.470 3.000
DMN H31 C3 N1 109.470 3.000
DMN H32 C3 N1 109.470 3.000
DMN H33 C3 N1 109.470 3.000
DMN C3 N1 HN1 118.500 3.000
DMN C3 N1 C2 120.000 3.000
DMN HN1 N1 C2 118.500 3.000
DMN N1 C2 H23 109.470 3.000
DMN N1 C2 H22 109.470 3.000
DMN N1 C2 H21 109.470 3.000
DMN H23 C2 H22 109.470 3.000
DMN H23 C2 H21 109.470 3.000
DMN H22 C2 H21 109.470 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
DMN var_1 H33 C3 N1 C2 60.027 20.000 1
DMN var_2 C3 N1 C2 H21 179.990 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
DMN plan-1 N1 0.020
DMN plan-1 C2 0.000
DMN plan-1 C3 0.000
DMN plan-1 HN1 0.000
# ------------------------------------------------------
|
