# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 04:09:48 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: ({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CO\N=C(c1ccccc1)/c2ccc(Cl)c(Cl)c2
#
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
 L57  L57  '({(Z)-[(3,4-dichlorophenyl)(phenyl)methylidene]amino}oxy)acetic acid'  ligand  31  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L57
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
 L57  CL1  CL  CL     0  -0.092  -3.0847  -3.4511  -0.6585
 L57  C06  C   CR6    0  -0.011  -1.7860  -2.3375  -0.4759
 L57  C01  C   CR16   0  -0.201  -0.7240  -2.3714  -1.3661
 L57  C05  C   CR6    0   0.014  -1.7889  -1.4078   0.5590
 L57  CL2  CL  CL     0  -0.095  -3.0940  -1.3539   1.6820
 L57  C04  C   CR16   0  -0.220  -0.7422  -0.5112   0.6949
 L57  C03  C   CR6    0   0.013   0.3284  -0.5468  -0.1911
 L57  C02  C   CR16   0  -0.272   0.3289  -1.4848  -1.2193
 L57  C07  C   C      0   0.162   1.4711   0.3867  -0.0436
 L57  N14  N   N      0  -0.092   1.3697   1.6585  -0.0249
 L57  O15  O   O2     0  -0.384   0.1134   2.1223  -0.2015
 L57  C16  C   CH2    0  -0.275   0.0956   3.5362  -0.0641
 L57  C17  C   C      0   0.364  -1.3163   4.0900  -0.3064
 L57  O19  O   O      0  -0.590  -2.2190   3.2949  -0.6046
 L57  O18  O   OC    -1  -0.625  -1.3932   5.3271  -0.1732
 L57  C08  C   C      0   0.041   2.8331  -0.1694   0.0875
 L57  C13  C   C1     0  -0.286   3.9487   0.5698  -0.3143
 L57  C12  C   C1     0  -0.241   5.2257   0.0565  -0.1585
 L57  C11  C   C1     0  -0.261   5.4117  -1.2034   0.3989
 L57  C10  C   C1     0  -0.239   4.3096  -1.9462   0.7977
 L57  C09  C   C1     0  -0.294   3.0288  -1.4353   0.6401
 L57  H1   H   HCR6   0   0.293  -0.7199  -3.0930  -2.1712
 L57  H2   H   HCR6   0   0.286  -0.7617   0.1993   1.5091
 L57  H3   H   HCR6   0   0.275   1.1550  -1.5276  -1.9167
 L57  H4   H   HCH2   0   0.221   0.4298   3.8225   0.9395
 L57  H5   H   HCH2   0   0.222   0.7916   3.9925  -0.7774
 L57  H7   H   H      0   0.254   3.8115   1.5457  -0.7608
 L57  H8   H   H      0   0.259   6.0799   0.6387  -0.4794
 L57  H9   H   H      0   0.260   6.4099  -1.6038   0.5178
 L57  H10  H   H      0   0.260   4.4452  -2.9261   1.2364
 L57  H11  H   H      0   0.255   2.1800  -2.0246   0.9632

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
 L57  CL1  C06  single    1.720  0.020  1.720
 L57  CL2  C05  single    1.723  0.020  1.723
 L57  C06  C05  aromatic  1.391  0.020  1.391
 L57  C06  C01  aromatic  1.386  0.020  1.386
 L57  C05  C04  aromatic  1.385  0.020  1.385
 L57  C01  C02  aromatic  1.384  0.020  1.384
 L57  C04  C03  aromatic  1.390  0.020  1.390
 L57  C02  C03  aromatic  1.392  0.020  1.392
 L57  C03  C07  single    1.483  0.020  1.483
 L57  C07  C08  single    1.477  0.020  1.477
 L57  C07  N14  double    1.276  0.020  1.276
 L57  C09  C08  aromatic  1.395  0.020  1.395
 L57  C09  C10  aromatic  1.388  0.020  1.388
 L57  C08  C13  aromatic  1.397  0.020  1.397
 L57  N14  O15  single    1.351  0.020  1.351
 L57  C10  C11  aromatic  1.388  0.020  1.388
 L57  O15  C16  single    1.421  0.020  1.421
 L57  C13  C12  aromatic  1.385  0.020  1.385
 L57  C16  C17  single    1.536  0.020  1.536
 L57  C11  C12  aromatic  1.390  0.020  1.390
 L57  O19  C17  deloc     1.239  0.020  1.239
 L57  C17  O18  deloc     1.247  0.020  1.247
 L57  C01  H1   single    0.930  0.020  1.080
 L57  C04  H2   single    0.930  0.020  1.080
 L57  C02  H3   single    0.930  0.020  1.080
 L57  C16  H4   single    0.970  0.020  1.090
 L57  C16  H5   single    0.970  0.020  1.090
 L57  C13  H7   single    0.930  0.020  1.080
 L57  C12  H8   single    0.930  0.020  1.080
 L57  C11  H9   single    0.930  0.020  1.080
 L57  C10  H10  single    0.930  0.020  1.080
 L57  C09  H11  single    0.930  0.020  1.080

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
 L57  C05  C06  C01  119.71  3.000
 L57  C01  C06  CL1  119.62  3.000
 L57  C05  C06  CL1  120.66  3.000
 L57  H1   C01  C02  120.23  3.000
 L57  H1   C01  C06  119.83  3.000
 L57  C02  C01  C06  119.93  3.000
 L57  C04  C05  CL2  119.24  3.000
 L57  C04  C05  C06  120.27  3.000
 L57  CL2  C05  C06  120.49  3.000
 L57  H2   C04  C03  120.72  3.000
 L57  H2   C04  C05  119.07  3.000
 L57  C03  C04  C05  120.20  3.000
 L57  C07  C03  C02  119.83  3.000
 L57  C07  C03  C04  120.93  3.000
 L57  C02  C03  C04  119.24  3.000
 L57  H3   C02  C03  120.21  3.000
 L57  H3   C02  C01  119.15  3.000
 L57  C03  C02  C01  120.64  3.000
 L57  C08  C07  N14  116.57  3.000
 L57  N14  C07  C03  124.59  3.000
 L57  C08  C07  C03  118.84  3.000
 L57  O15  N14  C07  114.47  3.000
 L57  C16  O15  N14  109.92  3.000
 L57  H5   C16  H4   107.07  3.000
 L57  H5   C16  C17  109.33  3.000
 L57  H4   C16  C17  109.31  3.000
 L57  H5   C16  O15  110.08  3.000
 L57  H4   C16  O15  110.17  3.000
 L57  C17  C16  O15  110.80  3.000
 L57  O18  C17  O19  128.13  3.000
 L57  O18  C17  C16  113.43  3.000
 L57  O19  C17  C16  118.44  3.000
 L57  C09  C08  C13  118.82  3.000
 L57  C13  C08  C07  120.76  3.000
 L57  C09  C08  C07  120.41  3.000
 L57  H7   C13  C12  119.84  3.000
 L57  H7   C13  C08  119.65  3.000
 L57  C12  C13  C08  120.51  3.000
 L57  H8   C12  C11  120.05  3.000
 L57  H8   C12  C13  119.67  3.000
 L57  C11  C12  C13  120.29  3.000
 L57  H9   C11  C10  120.20  3.000
 L57  H9   C11  C12  120.19  3.000
 L57  C10  C11  C12  119.61  3.000
 L57  H10  C10  C09  119.67  3.000
 L57  H10  C10  C11  120.12  3.000
 L57  C09  C10  C11  120.21  3.000
 L57  H11  C09  C10  119.29  3.000
 L57  H11  C09  C08  120.14  3.000
 L57  C10  C09  C08  120.56  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
 L57  CONST_01  C03  C04  C05  C06    0.00   0.0  0
 L57  CONST_02  C03  C02  C01  C06    0.00   0.0  0
 L57  CONST_03  C04  C05  C06  C01    0.00   0.0  0
 L57  CONST_04  C04  C03  C02  C01    0.00   0.0  0
 L57  CONST_05  C02  C01  C06  C05    0.00   0.0  0
 L57  CONST_06  C02  C03  C04  C05    0.00   0.0  0
 L57  CONST_07  C11  C10  C09  C08    0.00   0.0  0
 L57  CONST_08  C11  C12  C13  C08    0.00   0.0  0
 L57  CONST_09  C10  C09  C08  C13    0.00   0.0  0
 L57  CONST_10  C10  C11  C12  C13    0.00   0.0  0
 L57  CONST_11  C09  C08  C13  C12    0.00   0.0  0
 L57  CONST_12  C09  C10  C11  C12    0.00   0.0  0
 L57  CONST_13  C04  C05  C06  CL1  180.00   0.0  0
 L57  CONST_14  C02  C01  C06  CL1  180.00   0.0  0
 L57  CONST_15  CL2  C05  C06  C01  180.00   0.0  0
 L57  CONST_16  C07  C03  C02  C01  180.00   0.0  0
 L57  CONST_17  C07  C03  C04  C05  180.00   0.0  0
 L57  CONST_18  C03  C04  C05  CL2  180.00   0.0  0
 L57  CONST_19  C10  C09  C08  C07  180.00   0.0  0
 L57  CONST_20  C12  C13  C08  C07  180.00   0.0  0
 L57  CONST_21  H2   C04  C05  C06  180.00   0.0  0
 L57  CONST_22  H3   C02  C01  C06  180.00   0.0  0
 L57  CONST_23  H1   C01  C06  C05  180.00   0.0  0
 L57  CONST_24  H10  C10  C09  C08  180.00   0.0  0
 L57  CONST_25  H8   C12  C13  C08  180.00   0.0  0
 L57  CONST_26  H11  C09  C08  C13  180.00   0.0  0
 L57  CONST_27  H9   C11  C12  C13  180.00   0.0  0
 L57  CONST_28  H7   C13  C12  C11  180.00   0.0  0
 L57  Var_01    C08  C07  C03  C04  123.55  30.0  2
 L57  Var_02    C09  C08  C07  C03  -27.85  30.0  2
 L57  Var_03    C17  C16  O15  N14  178.16  30.0  3
 L57  Var_04    O19  C17  C16  O15   -1.47  30.0  3

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
 L57  plan-1  CL1  0.020
 L57  plan-1  C06  0.020
 L57  plan-1  C01  0.020
 L57  plan-1  C05  0.020
 L57  plan-1  CL2  0.020
 L57  plan-1  C04  0.020
 L57  plan-1  C03  0.020
 L57  plan-1  C02  0.020
 L57  plan-1  C07  0.020
 L57  plan-1  H1   0.020
 L57  plan-1  H2   0.020
 L57  plan-1  H3   0.020
 L57  plan-2  C07  0.020
 L57  plan-2  C08  0.020
 L57  plan-2  C13  0.020
 L57  plan-2  C12  0.020
 L57  plan-2  C11  0.020
 L57  plan-2  C10  0.020
 L57  plan-2  C09  0.020
 L57  plan-2  H7   0.020
 L57  plan-2  H8   0.020
 L57  plan-2  H9   0.020
 L57  plan-2  H10  0.020
 L57  plan-2  H11  0.020
 L57  plan-3  C16  0.020
 L57  plan-3  C17  0.020
 L57  plan-3  O19  0.020
 L57  plan-3  O18  0.020
 L57  plan-4  C03  0.020
 L57  plan-4  C07  0.020
 L57  plan-4  N14  0.020
 L57  plan-4  O15  0.020
 L57  plan-4  C08  0.020

