# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  9 12:44:03 2020
#
#   Inital geometry file: a 46 line input string
#   Ligand name: (4-carboxyphenyl)mercury
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc([Hg])cc1
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
MBO        MBO '(4-carboxyphenyl)mercury ' ligand 15 10 .
2020-03-09 2020-03-09
;
CIF prepared directly in eLBOW
;
#
data_comp_MBO
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MBO        HG      HG  HG     0    .       0.0070   -0.0000   -1.7800
MBO         CE1    C   CR6    0    .      -0.0120   -0.0000    0.3190
MBO         CE2    C   CR16   0    .      -1.2180    0.0000    0.9970
MBO         CE3    C   CR16   0    .      -1.2380    0.0000    2.3760
MBO         CE4    C   CR6    0    .      -0.0370   -0.0000    3.0890
MBO         CE5    C   CR16   0    .       1.1760    0.0040    2.3980
MBO         CE6    C   CR16   0    .       1.1810   -0.0000    1.0190
MBO         CZ     C   C      0    .      -0.0510   -0.0000    4.5660
MBO         OZ1    O   O      0    .      -1.1080    0.0000    5.1630
MBO         OZ2    O   OH1    0    .       1.1090   -0.0010    5.2500
MBO         HE2    H   HCR6   0    .      -2.1460    0.0010    0.4450
MBO         HE3    H   HCR6   0    .      -2.1810    0.0000    2.9040
MBO         HE5    H   HCR6   0    .       2.1080    0.0030    2.9430
MBO         HE6    H   HCR6   0    .       2.1190   -0.0010    0.4840
MBO         HZ2    H   HOH1   0    .       1.1000   -0.0010    6.2170
#
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
_chem_comp_bond.value_dist_neutron
MBO  HG       CE1   single        2.099 0.020     2.099
MBO   CE1     CE2   aromatic      1.384 0.020     1.384
MBO   CE1     CE6   aromatic      1.383 0.020     1.383
MBO   CE2     CE3   aromatic      1.383 0.020     1.383
MBO   CE2     HE2   single        0.930 0.010     1.080
MBO   CE3     CE4   aromatic      1.390 0.010     1.390
MBO   CE3     HE3   single        0.930 0.014     1.080
MBO   CE4     CE5   aromatic      1.390 0.014     1.390
MBO   CE4     CZ    single        1.488 0.014     1.488
MBO   CE5     CE6   aromatic      1.383 0.013     1.383
MBO   CE5     HE5   single        0.930 0.010     1.080
MBO   CE6     HE6   single        0.930 0.010     1.080
MBO   CZ      OZ1   double        1.224 0.010     1.224
MBO   CZ      OZ2   single        1.305 0.020     1.305
MBO   OZ2     HZ2   single        0.850 0.022     0.980
#
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
MBO   CE6     CE1     CE2         120.25 3.000
MBO   CE6     CE1    HG           119.88 3.000
MBO   CE2     CE1    HG           119.86 3.000
MBO   HE2     CE2     CE3         119.91 3.000
MBO   HE2     CE2     CE1         119.91 3.000
MBO   CE3     CE2     CE1         120.18 3.000
MBO   HE3     CE3     CE4         119.60 3.000
MBO   HE3     CE3     CE2         119.60 3.000
MBO   CE4     CE3     CE2         120.81 1.000
MBO   CZ      CE4     CE5         120.36 1.461
MBO   CZ      CE4     CE3         120.36 1.461
MBO   CE5     CE4     CE3         118.69 1.000
MBO   HE5     CE5     CE6         119.60 3.000
MBO   HE5     CE5     CE4         119.60 3.000
MBO   CE6     CE5     CE4         120.81 1.000
MBO   HE6     CE6     CE5         119.91 3.000
MBO   HE6     CE6     CE1         119.90 3.000
MBO   CE5     CE6     CE1         120.19 3.000
MBO   OZ2     CZ      OZ1         123.36 1.600
MBO   OZ2     CZ      CE4         114.67 1.899
MBO   OZ1     CZ      CE4         121.75 1.884
MBO   HZ2     OZ2     CZ          119.99 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
MBO CONST_01       CE4     CE3     CE2     CE1           0.00   0.0 0
MBO CONST_02       CE4     CE5     CE6     CE1           0.38   0.0 0
MBO CONST_03       CE5     CE6     CE1     CE2          -0.19   0.0 0
MBO CONST_04       CE5     CE4     CE3     CE2           0.19   0.0 0
MBO CONST_05       CE6     CE1     CE2     CE3           0.00   0.0 0
MBO CONST_06       CE6     CE5     CE4     CE3          -0.38   0.0 0
MBO CONST_07       CE3     CE2     CE1    HG           180.00   0.0 0
MBO CONST_08       CE5     CE6     CE1    HG           179.81   0.0 0
MBO CONST_09       CZ      CE4     CE3     CE2         180.00   0.0 0
MBO CONST_10       CZ      CE4     CE5     CE6         179.81   0.0 0
MBO CONST_11       HE3     CE3     CE2     CE1         180.00   0.0 0
MBO CONST_12       HE5     CE5     CE6     CE1         179.94   0.0 0
MBO CONST_13       HE6     CE6     CE1     CE2         179.94   0.0 0
MBO CONST_14       HE2     CE2     CE3     CE4        -179.94   0.0 0
MBO Var_01         OZ1     CZ      CE4     CE3           0.00  30.0 2
#
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
MBO plan-1     HG 0.020
MBO plan-1    CE1 0.020
MBO plan-1    CE2 0.020
MBO plan-1    CE3 0.020
MBO plan-1    CE4 0.020
MBO plan-1    CE5 0.020
MBO plan-1    CE6 0.020
MBO plan-1     CZ 0.020
MBO plan-1    HE2 0.020
MBO plan-1    HE3 0.020
MBO plan-1    HE5 0.020
MBO plan-1    HE6 0.020
