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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
DMF DMF 'DIMETHYLFORMAMIDE ' non-polymer 12 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMF
#
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
DMF O O O 0.000 0.000 0.000 0.000
DMF C C C1 0.000 -1.212 0.000 -0.056
DMF HC H H 0.000 -1.707 0.000 -1.012
DMF N N N 0.000 -1.938 0.000 1.079
DMF C2 C CH3 0.000 -1.265 0.000 2.379
DMF H23 H H 0.000 -1.546 0.865 2.924
DMF H22 H H 0.000 -1.546 -0.865 2.924
DMF H21 H H 0.000 -0.215 0.000 2.236
DMF C1 C CH3 0.000 -3.401 0.000 1.011
DMF H13 H H 0.000 -3.803 0.000 1.992
DMF H12 H H 0.000 -3.733 0.865 0.496
DMF H11 H H 0.000 -3.733 -0.865 0.496
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
DMF O n/a C START
DMF C O N .
DMF HC C . .
DMF N C C1 .
DMF C2 N H21 .
DMF H23 C2 . .
DMF H22 C2 . .
DMF H21 C2 . .
DMF C1 N H11 .
DMF H13 C1 . .
DMF H12 C1 . .
DMF H11 C1 . 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
DMF C1 N single 1.455 0.020
DMF H11 C1 single 1.059 0.020
DMF H12 C1 single 1.059 0.020
DMF H13 C1 single 1.059 0.020
DMF C2 N single 1.455 0.020
DMF H21 C2 single 1.059 0.020
DMF H22 C2 single 1.059 0.020
DMF H23 C2 single 1.059 0.020
DMF C O double 1.220 0.020
DMF N C single 1.260 0.020
DMF HC C single 1.077 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
DMF O C HC 123.000 3.000
DMF O C N 120.000 3.000
DMF HC C N 120.000 3.000
DMF C N C2 120.000 3.000
DMF C N C1 120.000 3.000
DMF C2 N C1 120.000 3.000
DMF N C2 H23 109.470 3.000
DMF N C2 H22 109.470 3.000
DMF N C2 H21 109.470 3.000
DMF H23 C2 H22 109.470 3.000
DMF H23 C2 H21 109.470 3.000
DMF H22 C2 H21 109.470 3.000
DMF N C1 H13 109.470 3.000
DMF N C1 H12 109.470 3.000
DMF N C1 H11 109.470 3.000
DMF H13 C1 H12 109.470 3.000
DMF H13 C1 H11 109.470 3.000
DMF H12 C1 H11 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
DMF var_1 O C N C1 180.000 20.000 1
DMF var_2 C N C2 H21 0.000 20.000 1
DMF var_3 C N C1 H11 60.002 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
DMF plan-1 C 0.020
DMF plan-1 O 0.020
DMF plan-1 N 0.020
DMF plan-1 HC 0.020
DMF plan-2 N 0.020
DMF plan-2 C1 0.020
DMF plan-2 C2 0.020
DMF plan-2 C 0.020
DMF plan-2 HC 0.020
# ------------------------------------------------------
|
