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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
MBN MBN 'TOLUENE ' non-polymer 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBN
#
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
MBN C C CH3 0.000 0.000 0.000 0.000
MBN H1 H H 0.000 0.655 -0.501 -0.665
MBN H2A H H 0.000 0.328 0.998 0.133
MBN H3A H H 0.000 -0.003 -0.498 0.935
MBN C1 C CR6 0.000 -1.394 0.001 -0.573
MBN C6 C CR16 0.000 -2.488 -0.003 0.271
MBN H6 H H 0.000 -2.344 -0.009 1.345
MBN C5 C CR16 0.000 -3.765 0.001 -0.254
MBN H5 H H 0.000 -4.623 0.006 0.407
MBN C4 C CR16 0.000 -3.949 0.001 -1.624
MBN H4 H H 0.000 -4.951 0.000 -2.036
MBN C3 C CR16 0.000 -2.855 0.000 -2.468
MBN H3 H H 0.000 -2.999 0.000 -3.541
MBN C2 C CR16 0.000 -1.578 0.000 -1.943
MBN H2 H H 0.000 -0.720 -0.002 -2.604
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
MBN C n/a C1 START
MBN H1 C . .
MBN H2A C . .
MBN H3A C . .
MBN C1 C C6 .
MBN C6 C1 C5 .
MBN H6 C6 . .
MBN C5 C6 C4 .
MBN H5 C5 . .
MBN C4 C5 C3 .
MBN H4 C4 . .
MBN C3 C4 C2 .
MBN H3 C3 . .
MBN C2 C3 H2 .
MBN H2 C2 . END
MBN C1 C2 . ADD
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
MBN C1 C single 1.506 0.020
MBN H1 C single 1.059 0.020
MBN H2A C single 1.059 0.020
MBN H3A C single 1.059 0.020
MBN C1 C2 double 1.390 0.020
MBN C6 C1 single 1.390 0.020
MBN C2 C3 single 1.390 0.020
MBN H2 C2 single 1.083 0.020
MBN C3 C4 double 1.390 0.020
MBN H3 C3 single 1.083 0.020
MBN C4 C5 single 1.390 0.020
MBN H4 C4 single 1.083 0.020
MBN C5 C6 double 1.390 0.020
MBN H5 C5 single 1.083 0.020
MBN H6 C6 single 1.083 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
MBN H1 C H2A 109.470 3.000
MBN H1 C H3A 109.470 3.000
MBN H2A C H3A 109.470 3.000
MBN H1 C C1 109.470 3.000
MBN H2A C C1 109.470 3.000
MBN H3A C C1 109.470 3.000
MBN C C1 C6 120.000 3.000
MBN C C1 C2 120.000 3.000
MBN C6 C1 C2 120.000 3.000
MBN C1 C6 H6 120.000 3.000
MBN C1 C6 C5 120.000 3.000
MBN H6 C6 C5 120.000 3.000
MBN C6 C5 H5 120.000 3.000
MBN C6 C5 C4 120.000 3.000
MBN H5 C5 C4 120.000 3.000
MBN C5 C4 H4 120.000 3.000
MBN C5 C4 C3 120.000 3.000
MBN H4 C4 C3 120.000 3.000
MBN C4 C3 H3 120.000 3.000
MBN C4 C3 C2 120.000 3.000
MBN H3 C3 C2 120.000 3.000
MBN C3 C2 H2 120.000 3.000
MBN C3 C2 C1 120.000 3.000
MBN H2 C2 C1 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
MBN var_1 H3A C C1 C6 29.720 20.000 1
MBN CONST_1 C C1 C2 C3 180.000 0.000 0
MBN CONST_2 C C1 C6 C5 180.000 0.000 0
MBN CONST_3 C1 C6 C5 C4 0.000 0.000 0
MBN CONST_4 C6 C5 C4 C3 0.000 0.000 0
MBN CONST_5 C5 C4 C3 C2 0.000 0.000 0
MBN CONST_6 C4 C3 C2 C1 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
MBN plan-1 C1 0.020
MBN plan-1 C 0.020
MBN plan-1 C2 0.020
MBN plan-1 C6 0.020
MBN plan-1 C3 0.020
MBN plan-1 C4 0.020
MBN plan-1 C5 0.020
MBN plan-1 H2 0.020
MBN plan-1 H3 0.020
MBN plan-1 H4 0.020
MBN plan-1 H5 0.020
MBN plan-1 H6 0.020
# ------------------------------------------------------
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