# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:42:32 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl
#
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
 7ZV  7ZV  '2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid'  ligand  31  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7ZV
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
 7ZV  C7   C   CR16  0  -0.296   3.5534   1.4004  -1.2043
 7ZV  C6   C   CR16  0  -0.213   2.3482   2.0596  -1.3718
 7ZV  C9   C   CR6   0  -0.136   2.5261   0.0101   0.4493
 7ZV  C8   C   CR16  0  -0.212   3.6438   0.3778  -0.2737
 7ZV  C2   C   CR6   0   0.185  -1.6021  -0.3944  -0.4687
 7ZV  C3   C   CR6   0   0.246  -1.1548   0.2263   0.7026
 7ZV  C5   C   CR6   0  -0.129   1.2435   1.7012  -0.6162
 7ZV  C10  C   CR16  0  -0.282  -2.0843   0.7771   1.5743
 7ZV  C11  C   CR16  0  -0.396  -3.4416   0.7382   1.3031
 7ZV  C12  C   CR6   0   0.365  -3.8872   0.1554   0.1221
 7ZV  CL1  CL  CL    0  -0.113   2.6712  -1.3020   1.5770
 7ZV  CL   CL  CL    0  -0.100  -0.1981   2.6416  -0.8121
 7ZV  C4   C   CR6   0   0.488   1.2778   0.6440   0.3075
 7ZV  N    N   NH1   0  -0.786   0.2087   0.2544   1.0738
 7ZV  O2   O   OH1   0  -0.634  -5.1900   0.0988  -0.2220
 7ZV  C13  C   CR16  0  -0.415  -2.9606  -0.4061  -0.7516
 7ZV  C    C   C     0   0.550   0.1114  -2.1934  -0.8031
 7ZV  O1   O   OH1   0  -0.589   1.2425  -2.4395  -1.4519
 7ZV  O    O   O     0  -0.428  -0.2718  -2.8426   0.1356
 7ZV  H1   H   HCR6  0   0.271   4.4175   1.6868  -1.7868
 7ZV  H2   H   HCR6  0   0.282   2.2637   2.8736  -2.0786
 7ZV  H3   H   HCR6  0   0.282   4.5773  -0.1457  -0.1198
 7ZV  H4   H   HCH2  0   0.322  -1.2100  -1.4691  -2.2648
 7ZV  H5   H   HCH2  0   0.293   0.0442  -0.3348  -1.8742
 7ZV  H6   H   HCR6  0   0.265  -1.7368   1.2525   2.4827
 7ZV  H7   H   HCR6  0   0.272  -4.1440   1.1751   2.0036
 7ZV  H8   H   HNH1  0   0.393   0.4393  -0.3093   1.8771
 7ZV  H9   H   HOH1  0   0.474  -5.7349   0.4996   0.4641
 7ZV  H10  H   HCR6  0   0.262  -3.3122  -0.8771  -1.6621
 7ZV  H11  H   HOH1  0   0.477   1.6908  -3.2022  -1.0567
 7ZV  C1   C   CH2   0  -0.701  -0.6495  -1.0476  -1.4242

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
 7ZV  C6   C7   aromatic  1.384  0.020  1.384
 7ZV  C6   C5   aromatic  1.386  0.020  1.386
 7ZV  C7   C8   aromatic  1.386  0.020  1.386
 7ZV  CL   C5   single    1.732  0.020  1.732
 7ZV  C5   C4   aromatic  1.404  0.020  1.404
 7ZV  C8   C9   aromatic  1.381  0.020  1.381
 7ZV  C4   C9   aromatic  1.407  0.020  1.407
 7ZV  C4   N    single    1.372  0.020  1.372
 7ZV  C9   CL1  single    1.736  0.020  1.736
 7ZV  N    C3   single    1.413  0.020  1.413
 7ZV  C10  C3   aromatic  1.388  0.020  1.388
 7ZV  C10  C11  aromatic  1.385  0.020  1.385
 7ZV  C3   C2   aromatic  1.399  0.020  1.399
 7ZV  O    C    double    1.204  0.020  1.204
 7ZV  O1   C    single    1.327  0.020  1.327
 7ZV  C11  C12  aromatic  1.390  0.020  1.390
 7ZV  C    C1   single    1.509  0.020  1.509
 7ZV  C2   C1   single    1.499  0.020  1.499
 7ZV  C2   C13  aromatic  1.388  0.020  1.388
 7ZV  C12  C13  aromatic  1.392  0.020  1.392
 7ZV  C12  O2   single    1.349  0.020  1.349
 7ZV  C7   H1   single    0.930  0.020  1.080
 7ZV  C6   H2   single    0.930  0.020  1.080
 7ZV  C8   H3   single    0.930  0.020  1.080
 7ZV  C1   H4   single    0.970  0.020  1.090
 7ZV  C1   H5   single    0.970  0.020  1.090
 7ZV  C10  H6   single    0.930  0.020  1.080
 7ZV  C11  H7   single    0.930  0.020  1.080
 7ZV  N    H8   single    0.860  0.020  1.020
 7ZV  O2   H9   single    0.850  0.020  0.980
 7ZV  C13  H10  single    0.930  0.020  1.080
 7ZV  O1   H11  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
 7ZV  H1   C7   C8   120.36  3.000
 7ZV  H1   C7   C6   120.32  3.000
 7ZV  C8   C7   C6   119.32  3.000
 7ZV  H2   C6   C5   119.26  3.000
 7ZV  H2   C6   C7   120.38  3.000
 7ZV  C5   C6   C7   120.34  3.000
 7ZV  C4   C9   CL1  118.69  3.000
 7ZV  CL1  C9   C8   118.27  3.000
 7ZV  C4   C9   C8   123.04  3.000
 7ZV  H3   C8   C9   119.69  3.000
 7ZV  H3   C8   C7   120.61  3.000
 7ZV  C9   C8   C7   119.69  3.000
 7ZV  C13  C2   C3   119.17  3.000
 7ZV  C13  C2   C1   119.24  3.000
 7ZV  C3   C2   C1   121.59  3.000
 7ZV  N    C3   C10  118.24  3.000
 7ZV  C10  C3   C2   119.19  3.000
 7ZV  N    C3   C2   122.48  3.000
 7ZV  C4   C5   CL   120.23  3.000
 7ZV  C4   C5   C6   122.27  3.000
 7ZV  CL   C5   C6   117.48  3.000
 7ZV  H6   C10  C11  119.42  3.000
 7ZV  H6   C10  C3   119.09  3.000
 7ZV  C11  C10  C3   121.48  3.000
 7ZV  H7   C11  C12  120.68  3.000
 7ZV  H7   C11  C10  119.82  3.000
 7ZV  C12  C11  C10  119.49  3.000
 7ZV  C13  C12  O2   117.78  3.000
 7ZV  O2   C12  C11  122.95  3.000
 7ZV  C13  C12  C11  119.27  3.000
 7ZV  N    C4   C5   124.21  3.000
 7ZV  N    C4   C9   120.47  3.000
 7ZV  C5   C4   C9   115.28  3.000
 7ZV  H8   N    C4   115.19  3.000
 7ZV  H8   N    C3   114.76  3.000
 7ZV  C4   N    C3   127.64  3.000
 7ZV  H9   O2   C12  110.31  3.000
 7ZV  H10  C13  C12  119.12  3.000
 7ZV  H10  C13  C2   119.51  3.000
 7ZV  C12  C13  C2   121.36  3.000
 7ZV  O    C    O1   123.53  3.000
 7ZV  O1   C    C1   111.67  3.000
 7ZV  O    C    C1   124.74  3.000
 7ZV  H11  O1   C    109.94  3.000
 7ZV  H5   C1   H4   105.09  3.000
 7ZV  H5   C1   C    110.18  3.000
 7ZV  H4   C1   C    106.37  3.000
 7ZV  H5   C1   C2   112.46  3.000
 7ZV  H4   C1   C2   109.38  3.000
 7ZV  C    C1   C2   112.88  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
 7ZV  CONST_01  C4   C5   C6   C7      0.00   0.0  0
 7ZV  CONST_02  C4   C9   C8   C7      0.00   0.0  0
 7ZV  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 7ZV  CONST_04  C9   C4   C5   C6      0.00   0.0  0
 7ZV  CONST_05  C5   C6   C7   C8      0.00   0.0  0
 7ZV  CONST_06  C5   C4   C9   C8      0.00   0.0  0
 7ZV  CONST_07  C11  C10  C3   C2      0.00   0.0  0
 7ZV  CONST_08  C11  C12  C13  C2      0.00   0.0  0
 7ZV  CONST_09  C12  C11  C10  C3      0.00   0.0  0
 7ZV  CONST_10  C12  C13  C2   C3      0.00   0.0  0
 7ZV  CONST_11  C13  C2   C3   C10     0.00   0.0  0
 7ZV  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 7ZV  CONST_13  CL   C5   C6   C7    180.00   0.0  0
 7ZV  CONST_14  CL1  C9   C8   C7    180.00   0.0  0
 7ZV  CONST_15  N    C4   C5   C6    180.00   0.0  0
 7ZV  CONST_16  CL   C5   C4   C9    180.00   0.0  0
 7ZV  CONST_17  N    C4   C9   C8    180.00   0.0  0
 7ZV  CONST_18  C10  C3   C2   C1    180.00   0.0  0
 7ZV  CONST_19  C12  C13  C2   C1    180.00   0.0  0
 7ZV  CONST_20  O2   C12  C13  C2    180.00   0.0  0
 7ZV  CONST_21  CL1  C9   C4   C5    180.00   0.0  0
 7ZV  CONST_22  O2   C12  C11  C10   180.00   0.0  0
 7ZV  CONST_23  N    C3   C10  C11   180.00   0.0  0
 7ZV  CONST_24  C13  C2   C3   N     180.00   0.0  0
 7ZV  CONST_25  H3   C8   C7   C6    180.00   0.0  0
 7ZV  CONST_26  H1   C7   C8   C9    180.00   0.0  0
 7ZV  CONST_27  H2   C6   C7   C8    180.00   0.0  0
 7ZV  CONST_28  H6   C10  C3   C2    180.00   0.0  0
 7ZV  CONST_29  H7   C11  C10  C3    180.00   0.0  0
 7ZV  CONST_30  H10  C13  C2   C3    180.00   0.0  0
 7ZV  CONST_31  H11  O1   C    C1    180.00   0.0  0
 7ZV  Var_01    C3   N    C4   C9   -145.67  30.0  2
 7ZV  Var_02    C4   N    C3   C2     50.98  30.0  2
 7ZV  Var_03    C    C1   C2   C3     61.66  30.0  2
 7ZV  Var_04    O    C    C1   C2     25.05  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
 7ZV  plan-1  C7   0.020
 7ZV  plan-1  C6   0.020
 7ZV  plan-1  C9   0.020
 7ZV  plan-1  C8   0.020
 7ZV  plan-1  C5   0.020
 7ZV  plan-1  CL1  0.020
 7ZV  plan-1  CL   0.020
 7ZV  plan-1  C4   0.020
 7ZV  plan-1  N    0.020
 7ZV  plan-1  H1   0.020
 7ZV  plan-1  H2   0.020
 7ZV  plan-1  H3   0.020
 7ZV  plan-2  C2   0.020
 7ZV  plan-2  C3   0.020
 7ZV  plan-2  C10  0.020
 7ZV  plan-2  C11  0.020
 7ZV  plan-2  C12  0.020
 7ZV  plan-2  N    0.020
 7ZV  plan-2  O2   0.020
 7ZV  plan-2  C13  0.020
 7ZV  plan-2  H6   0.020
 7ZV  plan-2  H7   0.020
 7ZV  plan-2  H10  0.020
 7ZV  plan-2  C1   0.020
 7ZV  plan-3  C    0.020
 7ZV  plan-3  O1   0.020
 7ZV  plan-3  O    0.020
 7ZV  plan-3  H11  0.020
 7ZV  plan-3  C1   0.020

