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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
NSM NSM 'NITROSOMETHANE ' non-polymer 6 3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NSM
#
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
NSM C1 C CH3 0.000 0.000 0.000 0.000
NSM H13 H H 0.000 0.876 -0.394 -0.446
NSM H11 H H 0.000 -0.003 -0.229 1.034
NSM H12 H H 0.000 -0.853 -0.429 -0.458
NSM N N N 0.000 -0.028 1.446 -0.178
NSM O1 O O 0.000 -0.601 2.043 0.753
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
NSM C1 n/a N START
NSM H13 C1 . .
NSM H11 C1 . .
NSM H12 C1 . .
NSM N C1 O1 .
NSM O1 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
NSM O1 N double 1.220 0.020
NSM N C1 single 1.455 0.020
NSM H11 C1 single 1.059 0.020
NSM H12 C1 single 1.059 0.020
NSM H13 C1 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
NSM H13 C1 H11 109.470 3.000
NSM H13 C1 H12 109.470 3.000
NSM H11 C1 H12 109.470 3.000
NSM H13 C1 N 109.470 3.000
NSM H11 C1 N 109.470 3.000
NSM H12 C1 N 109.470 3.000
NSM C1 N O1 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
NSM var_1 H12 C1 N O1 91.059 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
NSM plan-1 N 0.020
NSM plan-1 O1 0.000
NSM plan-1 C1 0.000
# ------------------------------------------------------
|
