# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 09:50:08 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C/c1cccc(c1)[Sb](O)(O)=O
#
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
 3CG  3CG  '(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid'  ligand  24  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3CG
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
 3CG  C3   C   CR16  0  -0.297  -0.7555  -0.4522  -0.5720
 3CG  C2   C   CR6   0   0.081  -2.0798  -0.0347  -0.7001
 3CG  C7   C   CR16  0  -0.254  -2.3641   1.3303  -0.6501
 3CG  C6   C   CR16  0  -0.234  -1.3557   2.2568  -0.4432
 3CG  C4   C   CR6   0  -0.180   0.2469   0.4829  -0.3487
 3CG  C14  C   C1    0  -0.347  -4.3330  -1.1754  -0.4395
 3CG  C1   C   C1    0  -0.204  -3.1109  -1.0474  -0.9638
 3CG  C5   C   CR16  0  -0.262  -0.0418   1.8406  -0.2775
 3CG  SB   SB  SB    0   1.492   2.2372  -0.1414  -0.1463
 3CG  O9   O   O     0  -0.778   3.3678  -0.4072  -1.5387
 3CG  O10  O   O     0  -0.814   3.0367   1.1946   1.0043
 3CG  O11  O   O     0  -0.809   1.9831  -1.6998   0.9703
 3CG  C15  C   C     0   0.501  -4.8954  -0.3800   0.6705
 3CG  O16  O   O     0  -0.435  -4.2797   0.3577   1.4009
 3CG  O17  O   OH1   0  -0.597  -6.1989  -0.6104   0.7984
 3CG  H1   H   HCR6  0   0.281  -0.5292  -1.5096  -0.6381
 3CG  H2   H   HCR6  0   0.270  -3.3773   1.6764  -0.8003
 3CG  H3   H   HCR6  0   0.276  -1.5906   3.3122  -0.4127
 3CG  H4   H   H     0   0.286  -4.9625  -1.9705  -0.8191
 3CG  H6   H   H     0   0.289  -2.8328  -1.7932  -1.7019
 3CG  H8   H   HCR6  0   0.281   0.7348   2.5754  -0.1087
 3CG  H12  H   HOH1  0   0.484  -6.5537  -0.1035   1.5440
 3CG  H7   H   H     0   0.483   2.5365   1.3406   1.8182
 3CG  H5   H   H     0   0.486   2.7622  -2.2726   0.9786

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
 3CG  C3   C2   aromatic  1.394  0.020  1.394
 3CG  C3   C4   aromatic  1.389  0.020  1.389
 3CG  C2   C7   aromatic  1.395  0.020  1.395
 3CG  C2   C1   single    1.469  0.020  1.469
 3CG  C7   C6   aromatic  1.385  0.020  1.385
 3CG  C6   C5   aromatic  1.388  0.020  1.388
 3CG  C4   C5   aromatic  1.390  0.020  1.390
 3CG  C4   SB   single    2.096  0.020  2.096
 3CG  C14  C1   double    1.336  0.020  1.336
 3CG  C14  C15  single    1.477  0.020  1.477
 3CG  SB   O9   double    1.813  0.020  1.813
 3CG  SB   O10  single    1.936  0.020  1.936
 3CG  SB   O11  single    1.934  0.020  1.934
 3CG  C15  O16  double    1.207  0.020  1.207
 3CG  C15  O17  single    1.330  0.020  1.330
 3CG  C3   H1   single    0.930  0.020  1.080
 3CG  C7   H2   single    0.930  0.020  1.080
 3CG  C6   H3   single    0.930  0.020  1.080
 3CG  C14  H4   single    0.930  0.020  1.080
 3CG  C1   H6   single    0.930  0.020  1.080
 3CG  C5   H8   single    0.930  0.020  1.080
 3CG  O17  H12  single    0.850  0.020  0.980
 3CG  O10  H7   single    0.850  0.020  0.980
 3CG  O11  H5   single    0.850  0.020  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
 3CG  H1   C3   C4   121.07  3.000
 3CG  H1   C3   C2   119.01  3.000
 3CG  C4   C3   C2   119.91  3.000
 3CG  C1   C2   C7   122.54  3.000
 3CG  C1   C2   C3   118.47  3.000
 3CG  C7   C2   C3   118.89  3.000
 3CG  H2   C7   C6   119.27  3.000
 3CG  H2   C7   C2   119.94  3.000
 3CG  C6   C7   C2   120.76  3.000
 3CG  H3   C6   C5   119.65  3.000
 3CG  H3   C6   C7   119.92  3.000
 3CG  C5   C6   C7   120.43  3.000
 3CG  SB   C4   C5   118.90  3.000
 3CG  SB   C4   C3   120.03  3.000
 3CG  C5   C4   C3   121.06  3.000
 3CG  H4   C14  C15  115.95  3.000
 3CG  H4   C14  C1   117.68  3.000
 3CG  C15  C14  C1   126.28  3.000
 3CG  H6   C1   C14  115.81  3.000
 3CG  H6   C1   C2   114.58  3.000
 3CG  C14  C1   C2   129.62  3.000
 3CG  H8   C5   C4   121.48  3.000
 3CG  H8   C5   C6   119.61  3.000
 3CG  C4   C5   C6   118.91  3.000
 3CG  O11  SB   O10  105.50  3.000
 3CG  O11  SB   O9   114.03  3.000
 3CG  O10  SB   O9   107.47  3.000
 3CG  O11  SB   C4    99.84  3.000
 3CG  O10  SB   C4   104.12  3.000
 3CG  O9   SB   C4   124.17  3.000
 3CG  H7   O10  SB   113.02  3.000
 3CG  H5   O11  SB   112.11  3.000
 3CG  O17  C15  O16  123.21  3.000
 3CG  O17  C15  C14  110.62  3.000
 3CG  O16  C15  C14  126.14  3.000
 3CG  H12  O17  C15  110.02  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
 3CG  CONST_01  C6   C7   C2   C3     0.00   0.0  0
 3CG  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 3CG  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 3CG  CONST_04  C5   C6   C7   C2     0.00   0.0  0
 3CG  CONST_05  C4   C3   C2   C7     0.00   0.0  0
 3CG  CONST_06  C4   C5   C6   C7     0.00   0.0  0
 3CG  CONST_07  SB   C4   C3   C2   180.00   0.0  0
 3CG  CONST_08  C1   C2   C7   C6   180.00   0.0  0
 3CG  CONST_09  SB   C4   C5   C6   180.00   0.0  0
 3CG  CONST_10  C1   C2   C3   C4   180.00   0.0  0
 3CG  CONST_11  H2   C7   C2   C3   180.00   0.0  0
 3CG  CONST_12  H8   C5   C4   C3   180.00   0.0  0
 3CG  CONST_13  H3   C6   C7   C2   180.00   0.0  0
 3CG  CONST_14  H1   C3   C2   C7   180.00   0.0  0
 3CG  CONST_15  H12  O17  C15  C14  180.00   0.0  0
 3CG  Var_01    C14  C1   C2   C3   137.60  30.0  2
 3CG  Var_02    O9   SB   C4   C3    85.74  30.0  2
 3CG  Var_03    C15  C14  C1   C2    -7.13   0.0  2
 3CG  Var_04    O16  C15  C14  C1   -12.04  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
 3CG  plan-1  C3   0.020
 3CG  plan-1  C2   0.020
 3CG  plan-1  C7   0.020
 3CG  plan-1  C6   0.020
 3CG  plan-1  C4   0.020
 3CG  plan-1  C1   0.020
 3CG  plan-1  C5   0.020
 3CG  plan-1  SB   0.020
 3CG  plan-1  H1   0.020
 3CG  plan-1  H2   0.020
 3CG  plan-1  H3   0.020
 3CG  plan-1  H8   0.020
 3CG  plan-2  C14  0.020
 3CG  plan-2  C15  0.020
 3CG  plan-2  O16  0.020
 3CG  plan-2  O17  0.020
 3CG  plan-2  H12  0.020
 3CG  plan-3  C2   0.020
 3CG  plan-3  C14  0.020
 3CG  plan-3  C1   0.020
 3CG  plan-3  C15  0.020
 3CG  plan-3  H4   0.020
 3CG  plan-3  H6   0.020

