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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
3MB 3MB '3-METHOXYBENZAMIDE ' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3MB
#
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
3MB O O O 0.000 0.000 0.000 0.000
3MB C C C 0.000 -1.004 0.001 -0.686
3MB N N NH2 0.000 -0.900 0.001 -2.029
3MB HN2 H H 0.000 -1.732 0.001 -2.606
3MB HN1 H H 0.000 0.012 0.000 -2.471
3MB C1 C CR6 0.000 -2.336 0.000 -0.045
3MB C2 C CR16 0.000 -2.445 0.004 1.344
3MB H2 H H 0.000 -1.553 0.011 1.958
3MB C6 C CR16 0.000 -3.490 0.000 -0.832
3MB H6 H H 0.000 -3.409 0.000 -1.912
3MB C5 C CR16 0.000 -4.732 0.000 -0.232
3MB H5 H H 0.000 -5.626 -0.001 -0.842
3MB C4 C CR16 0.000 -4.838 0.000 1.147
3MB H4 H H 0.000 -5.816 -0.001 1.613
3MB C3 C CR6 0.000 -3.696 0.000 1.936
3MB O3 O O2 0.000 -3.807 0.000 3.291
3MB C7 C CH3 0.000 -5.204 0.000 3.590
3MB H73 H H 0.000 -5.655 0.864 3.176
3MB H72 H H 0.000 -5.655 -0.865 3.176
3MB H71 H H 0.000 -5.341 0.000 4.641
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
3MB O n/a C START
3MB C O C1 .
3MB N C HN1 .
3MB HN2 N . .
3MB HN1 N . .
3MB C1 C C6 .
3MB C2 C1 H2 .
3MB H2 C2 . .
3MB C6 C1 C5 .
3MB H6 C6 . .
3MB C5 C6 C4 .
3MB H5 C5 . .
3MB C4 C5 C3 .
3MB H4 C4 . .
3MB C3 C4 O3 .
3MB O3 C3 C7 .
3MB C7 O3 H71 .
3MB H73 C7 . .
3MB H72 C7 . .
3MB H71 C7 . END
3MB C3 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
3MB O3 C3 single 1.370 0.020
3MB C3 C2 double 1.390 0.020
3MB C3 C4 single 1.390 0.020
3MB C7 O3 single 1.426 0.020
3MB H71 C7 single 1.059 0.020
3MB H72 C7 single 1.059 0.020
3MB H73 C7 single 1.059 0.020
3MB C2 C1 single 1.390 0.020
3MB H2 C2 single 1.083 0.020
3MB C1 C single 1.500 0.020
3MB C6 C1 double 1.390 0.020
3MB C O double 1.220 0.020
3MB N C single 1.332 0.020
3MB HN1 N single 1.010 0.020
3MB HN2 N single 1.010 0.020
3MB C5 C6 single 1.390 0.020
3MB H6 C6 single 1.083 0.020
3MB C4 C5 double 1.390 0.020
3MB H5 C5 single 1.083 0.020
3MB H4 C4 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
3MB O C N 123.000 3.000
3MB O C C1 120.500 3.000
3MB N C C1 120.000 3.000
3MB C N HN2 120.000 3.000
3MB C N HN1 120.000 3.000
3MB HN2 N HN1 120.000 3.000
3MB C C1 C2 120.000 3.000
3MB C C1 C6 120.000 3.000
3MB C2 C1 C6 120.000 3.000
3MB C1 C2 H2 120.000 3.000
3MB C1 C2 C3 120.000 3.000
3MB H2 C2 C3 120.000 3.000
3MB C1 C6 H6 120.000 3.000
3MB C1 C6 C5 120.000 3.000
3MB H6 C6 C5 120.000 3.000
3MB C6 C5 H5 120.000 3.000
3MB C6 C5 C4 120.000 3.000
3MB H5 C5 C4 120.000 3.000
3MB C5 C4 H4 120.000 3.000
3MB C5 C4 C3 120.000 3.000
3MB H4 C4 C3 120.000 3.000
3MB C4 C3 O3 120.000 3.000
3MB C4 C3 C2 120.000 3.000
3MB O3 C3 C2 120.000 3.000
3MB C3 O3 C7 120.000 3.000
3MB O3 C7 H73 109.470 3.000
3MB O3 C7 H72 109.470 3.000
3MB O3 C7 H71 109.470 3.000
3MB H73 C7 H72 109.470 3.000
3MB H73 C7 H71 109.470 3.000
3MB H72 C7 H71 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
3MB CONST_1 O C N HN1 0.000 0.000 0
3MB var_1 O C C1 C6 -179.946 20.000 1
3MB CONST_2 C C1 C2 C3 180.000 0.000 0
3MB CONST_3 C C1 C6 C5 180.000 0.000 0
3MB CONST_4 C1 C6 C5 C4 0.000 0.000 0
3MB CONST_5 C6 C5 C4 C3 0.000 0.000 0
3MB CONST_6 C5 C4 C3 O3 180.000 0.000 0
3MB CONST_7 C4 C3 C2 C1 0.000 0.000 0
3MB var_2 C4 C3 O3 C7 0.000 20.000 1
3MB var_3 C3 O3 C7 H71 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
3MB plan-1 C3 0.020
3MB plan-1 O3 0.020
3MB plan-1 C2 0.020
3MB plan-1 C4 0.020
3MB plan-1 C1 0.020
3MB plan-1 C6 0.020
3MB plan-1 C5 0.020
3MB plan-1 H2 0.020
3MB plan-1 C 0.020
3MB plan-1 H6 0.020
3MB plan-1 H5 0.020
3MB plan-1 H4 0.020
3MB plan-2 C 0.020
3MB plan-2 C1 0.020
3MB plan-2 O 0.020
3MB plan-2 N 0.020
3MB plan-2 HN2 0.020
3MB plan-2 HN1 0.020
3MB plan-3 N 0.020
3MB plan-3 C 0.020
3MB plan-3 HN1 0.020
3MB plan-3 HN2 0.020
# ------------------------------------------------------
|
