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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
MTF MTF 'N-METHYLTHIOFORMAMIDE ' non-polymer 9 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTF
#
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
MTF S S S1 0.000 0.000 0.000 0.000
MTF C C C1 0.000 -1.598 0.000 -0.039
MTF H H H 0.000 -2.114 0.000 -0.984
MTF N N NH1 0.000 -2.299 0.000 1.111
MTF HN H H 0.000 -3.309 0.000 1.086
MTF CM C CH3 0.000 -1.599 0.000 2.397
MTF HM3 H H 0.000 -0.990 -0.865 2.471
MTF HM2 H H 0.000 -0.990 0.865 2.471
MTF HM1 H H 0.000 -2.306 0.000 3.187
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
MTF S n/a C START
MTF C S N .
MTF H C . .
MTF N C CM .
MTF HN N . .
MTF CM N HM1 .
MTF HM3 CM . .
MTF HM2 CM . .
MTF HM1 CM . 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
MTF C S double 1.565 0.020
MTF N C single 1.330 0.020
MTF H C single 1.077 0.020
MTF CM N single 1.450 0.020
MTF HN N single 1.010 0.020
MTF HM1 CM single 1.059 0.020
MTF HM2 CM single 1.059 0.020
MTF HM3 CM 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
MTF S C H 120.000 3.000
MTF S C N 120.000 3.000
MTF H C N 120.000 3.000
MTF C N HN 120.000 3.000
MTF C N CM 120.000 3.000
MTF HN N CM 118.500 3.000
MTF N CM HM3 109.470 3.000
MTF N CM HM2 109.470 3.000
MTF N CM HM1 109.470 3.000
MTF HM3 CM HM2 109.470 3.000
MTF HM3 CM HM1 109.470 3.000
MTF HM2 CM HM1 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
MTF var_1 S C N CM 0.000 20.000 1
MTF var_2 C N CM HM1 180.000 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
MTF plan-1 C 0.020
MTF plan-1 S 0.020
MTF plan-1 N 0.020
MTF plan-1 H 0.020
MTF plan-1 HN 0.020
MTF plan-2 N 0.020
MTF plan-2 C 0.020
MTF plan-2 CM 0.020
MTF plan-2 HN 0.020
MTF plan-2 H 0.020
# ------------------------------------------------------
|
