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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
NME NME 'METHYLAMINE ' non-polymer 7 2 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NME
#
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
NME C C CH3 0.000 0.000 0.000 0.000
NME H1 H H 0.000 -0.405 -0.847 -0.492
NME H2 H H 0.000 -0.257 -0.034 1.027
NME H3 H H 0.000 -0.399 0.881 -0.433
NME N N NH2 0.000 1.462 0.000 -0.142
NME HN2 H H 0.000 1.928 -0.772 -0.600
NME HN1 H H 0.000 2.007 0.772 0.218
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
NME C n/a N START
NME H1 C . .
NME H2 C . .
NME H3 C . .
NME N C HN1 .
NME HN2 N . .
NME HN1 N . 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
NME N C single 1.462 0.020
NME HN1 N single 1.010 0.020
NME HN2 N single 1.010 0.020
NME H1 C single 1.059 0.020
NME H2 C single 1.059 0.020
NME H3 C 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
NME H1 C H2 109.470 3.000
NME H1 C H3 109.470 3.000
NME H2 C H3 109.470 3.000
NME H1 C N 109.500 3.000
NME H2 C N 109.500 3.000
NME H3 C N 109.500 3.000
NME C N HN2 120.000 3.000
NME C N HN1 120.000 3.000
NME HN2 N HN1 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
NME var_1 H3 C N HN1 56.059 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
NME plan-1 N 0.020
NME plan-1 C 0.000
NME plan-1 HN1 0.000
NME plan-1 HN2 0.000
# ------------------------------------------------------
|
