# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 00:14:29 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-[(carboxycarbonyl)amino]-5-iodobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)Nc1ccc(I)cc1C(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
 878  878  '2-[(carboxycarbonyl)amino]-5-iodobenzoic acid'  ligand  20  16  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_878
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
 878  C1   C  C1     0  -0.221   1.3338  -0.2088  -0.7566
 878  C2   C  C1     0  -0.322   1.3252  -0.1883   0.6271
 878  C3   C  C      0   0.335   0.1235  -0.1250   1.3455
 878  C4   C  C      0  -0.209  -1.0964  -0.0792   0.6320
 878  C5   C  C1     0  -0.251  -1.0629  -0.0994  -0.7592
 878  C6   C  C      0  -0.229   0.1341  -0.1641  -1.4471
 878  C10  C  C      0   0.459  -2.4753  -0.0074   1.2901
 878  O11  O  O      0  -0.590  -2.5146   0.0075   2.5426
 878  O12  O  OC    -1  -0.568  -3.4558   0.0307   0.5324
 878  N13  N  NH1    0  -0.743   0.0846  -0.1107   2.7327
 878  C14  C  C      0   0.343   1.1046  -0.1350   3.6212
 878  O15  O  O      0  -0.474   2.2905  -0.1640   3.3371
 878  C16  C  C      0   0.338   0.6292  -0.1243   5.1080
 878  O17  O  O      0  -0.577  -0.5987  -0.0889   5.2933
 878  O18  O  OC    -1  -0.579   1.5405  -0.1537   5.9437
 878  I19  I  I      0   0.026   0.1342  -0.1961  -3.5533
 878  H1   H  H      0   0.274   2.2820  -0.2609  -1.2749
 878  H2   H  H      0   0.286   2.2656  -0.2244   1.1509
 878  H5   H  H      0   0.268  -2.0051  -0.0623  -1.2875
 878  H13  H  HNH1   0   0.432  -0.8750  -0.0728   3.1042

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
 878  C1   C2   aromatic  1.384  0.020  1.384
 878  C1   C6   aromatic  1.385  0.020  1.385
 878  C1   H1   single    0.930  0.020  1.080
 878  C2   C3   aromatic  1.401  0.020  1.401
 878  C2   H2   single    0.930  0.020  1.080
 878  C3   C4   aromatic  1.414  0.020  1.414
 878  C3   N13  single    1.388  0.020  1.388
 878  C4   C5   aromatic  1.392  0.020  1.392
 878  C4   C10  single    1.530  0.020  1.530
 878  C5   C6   aromatic  1.382  0.020  1.382
 878  C5   H5   single    0.930  0.020  1.080
 878  C6   I19  single    2.106  0.020  2.106
 878  C10  O11  deloc     1.253  0.020  1.253
 878  C10  O12  deloc     1.240  0.020  1.240
 878  N13  C14  single    1.353  0.020  1.353
 878  N13  H13  single    0.860  0.020  1.020
 878  C14  O15  double    1.220  0.020  1.220
 878  C14  C16  single    1.561  0.020  1.561
 878  C16  O17  deloc     1.242  0.020  1.242
 878  C16  O18  deloc     1.237  0.020  1.237

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
 878  H1   C1   C6   121.46  3.000
 878  H1   C1   C2   119.02  3.000
 878  C6   C1   C2   119.51  3.000
 878  H2   C2   C3   120.06  3.000
 878  H2   C2   C1   118.70  3.000
 878  C3   C2   C1   121.24  3.000
 878  N13  C3   C4   118.68  3.000
 878  N13  C3   C2   122.47  3.000
 878  C4   C3   C2   118.85  3.000
 878  C10  C4   C5   116.90  3.000
 878  C10  C4   C3   124.21  3.000
 878  C5   C4   C3   118.90  3.000
 878  H5   C5   C6   120.88  3.000
 878  H5   C5   C4   117.86  3.000
 878  C6   C5   C4   121.27  3.000
 878  I19  C6   C5   119.89  3.000
 878  I19  C6   C1   119.87  3.000
 878  C5   C6   C1   120.24  3.000
 878  O12  C10  O11  125.85  3.000
 878  O12  C10  C4   116.84  3.000
 878  O11  C10  C4   117.31  3.000
 878  H13  N13  C14  117.80  3.000
 878  H13  N13  C3   112.78  3.000
 878  C14  N13  C3   129.42  3.000
 878  C16  C14  O15  121.20  3.000
 878  C16  C14  N13  113.31  3.000
 878  O15  C14  N13  125.49  3.000
 878  O18  C16  O17  128.92  3.000
 878  O18  C16  C14  114.77  3.000
 878  O17  C16  C14  116.31  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
 878  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 878  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 878  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 878  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 878  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 878  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 878  CONST_07  N13  C3   C2   C1   180.00   0.0  0
 878  CONST_08  I19  C6   C1   C2   180.00   0.0  0
 878  CONST_09  C10  C4   C3   C2   180.00   0.0  0
 878  CONST_10  I19  C6   C5   C4   180.00   0.0  0
 878  CONST_11  N13  C3   C4   C5   180.00   0.0  0
 878  CONST_12  C10  C4   C5   C6   180.00   0.0  0
 878  CONST_13  H5   C5   C6   C1   180.00   0.0  0
 878  CONST_14  H1   C1   C2   C3   180.00   0.0  0
 878  CONST_15  H2   C2   C3   C4   180.00   0.0  0
 878  CONST_16  C14  N13  C3   C2     0.00   0.0  0
 878  CONST_17  C14  N13  C3   C4   180.00   0.0  0
 878  CONST_18  H13  N13  C3   C2   180.00   0.0  0
 878  CONST_19  O15  C14  N13  C3     0.00   0.0  0
 878  CONST_20  C16  C14  N13  C3   180.00   0.0  0
 878  Var_01    O11  C10  C4   C3    -0.20  30.0  2
 878  Var_02    O17  C16  C14  N13   -0.34  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
 878  plan-1  C1   0.020
 878  plan-1  C2   0.020
 878  plan-1  C3   0.020
 878  plan-1  C4   0.020
 878  plan-1  C5   0.020
 878  plan-1  C6   0.020
 878  plan-1  C10  0.020
 878  plan-1  N13  0.020
 878  plan-1  I19  0.020
 878  plan-1  H1   0.020
 878  plan-1  H2   0.020
 878  plan-1  H5   0.020
 878  plan-2  C3   0.020
 878  plan-2  N13  0.020
 878  plan-2  C14  0.020
 878  plan-2  O15  0.020
 878  plan-2  C16  0.020
 878  plan-2  H13  0.020
 878  plan-3  C4   0.020
 878  plan-3  C10  0.020
 878  plan-3  O11  0.020
 878  plan-3  O12  0.020
 878  plan-4  C14  0.020
 878  plan-4  C16  0.020
 878  plan-4  O17  0.020
 878  plan-4  O18  0.020

