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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
OUT OUT 'CARBAMIC ACID ' non-polymer 7 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OUT
#
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
OUT O1 O O 0.000 0.000 0.000 0.000
OUT C C C 0.000 -1.215 0.000 0.032
OUT O2 O OH1 0.000 -1.918 0.000 -1.114
OUT HXT H H 0.000 -1.311 0.000 -1.868
OUT N N NH2 0.000 -1.855 0.000 1.217
OUT HN2 H H 0.000 -2.867 0.000 1.251
OUT HN1 H H 0.000 -1.328 0.000 2.083
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
OUT O1 n/a C START
OUT C O1 N .
OUT O2 C HXT .
OUT HXT O2 . .
OUT N C HN1 .
OUT HN2 N . .
OUT 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
OUT N C single 1.332 0.020
OUT HN1 N single 1.010 0.020
OUT HN2 N single 1.010 0.020
OUT C O1 double 1.220 0.020
OUT O2 C single 1.330 0.020
OUT HXT O2 single 0.967 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
OUT O1 C O2 119.000 3.000
OUT O1 C N 123.000 3.000
OUT O2 C N 120.000 3.000
OUT C O2 HXT 109.470 3.000
OUT C N HN2 120.000 3.000
OUT C N HN1 120.000 3.000
OUT 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
OUT var_1 O1 C O2 HXT 0.000 20.000 1
OUT CONST_1 O1 C N HN1 0.000 0.000 0
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
OUT plan-1 N 0.020
OUT plan-1 C 0.020
OUT plan-1 HN1 0.020
OUT plan-1 HN2 0.020
OUT plan-2 C 0.020
OUT plan-2 N 0.020
OUT plan-2 O1 0.020
OUT plan-2 O2 0.020
OUT plan-2 HN2 0.020
OUT plan-2 HN1 0.020
# ------------------------------------------------------
|
