# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 11:33:36 2022
#   Inital geometry file: a 140 line input string
#   Ligand name: (2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C(Cc1ccccc1[N+]([O-])=O)=N/Nc2scc(n2)c3ccc(cc3)c4ccccc4
#
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
 Z5D  Z5D  '(2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid'  ligand  50  33  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z5D
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
 Z5D  C10  C  CR16   0  -0.287   -8.0135  5.5217  64.7025
 Z5D  C13  C  CR5    0   0.381   -4.2527  5.5390  64.9744
 Z5D  C15  C  CR5    0   0.324   -2.1145  5.3728  65.4453
 Z5D  C17  C  CR15   0  -0.606   -3.7630  6.2838  63.9468
 Z5D  C20  C  C      0   0.053    1.3005  5.2159  66.1409
 Z5D  C21  C  C      0   0.399    2.5505  5.7392  65.4241
 Z5D  C24  C  CH2    0  -0.588    1.5060  4.3607  67.3655
 Z5D  C26  C  CR6    0   0.174    2.6043  6.2005  68.7846
 Z5D  C01  C  CR16   0  -0.310  -10.2251  3.2110  66.5486
 Z5D  C02  C  CR16   0  -0.238  -11.5620  2.9575  66.8179
 Z5D  C03  C  CR16   0  -0.265  -12.5159  3.9473  66.6195
 Z5D  C04  C  CR16   0  -0.237  -12.1197  5.1934  66.1522
 Z5D  C05  C  CR16   0  -0.311  -10.7826  5.4467  65.8840
 Z5D  C06  C  CR6    0   0.092   -9.8135  4.4594  66.0770
 Z5D  C07  C  CR6    0   0.074   -8.3912  4.7299  65.7900
 Z5D  C08  C  CR16   0  -0.290   -7.3779  4.2075  66.5933
 Z5D  C09  C  CR16   0  -0.280   -6.0437  4.4680  66.3267
 Z5D  C11  C  CR16   0  -0.315   -6.6828  5.7816  64.4334
 Z5D  C12  C  CR6    0   0.044   -5.6690  5.2615  65.2417
 Z5D  C25  C  CR6    0   0.198    2.5498  4.8893  68.3144
 Z5D  C30  C  CR16   0  -0.256    3.6065  6.6566  69.6323
 Z5D  C31  C  CR16   0  -0.274    4.5693  5.7716  70.0776
 Z5D  C32  C  CR16   0  -0.219    4.5330  4.4520  69.6461
 Z5D  C33  C  CR16   0  -0.320    3.5470  4.0308  68.7706
 Z5D  N14  N  N      0  -0.469   -3.3001  5.0237  65.8217
 Z5D  N18  N  NH1    0  -0.529   -0.9739  5.0192  66.0823
 Z5D  N19  N  N      0  -0.219    0.1835  5.4748  65.5874
 Z5D  O22  O  O      0  -0.579    2.4228  6.7559  64.7266
 Z5D  O23  O  OC    -1  -0.577    3.5723  5.0595  65.6269
 Z5D  O28  O  O      0  -0.367    0.4332  6.8011  68.4009
 Z5D  O29  O  O     -1  -0.369    1.9406  8.2965  68.1645
 Z5D  S16  S  S2     0   0.202   -2.0395  6.3623  64.0219
 Z5D  H1   H  HCR6   0   0.254   -8.7691  5.9277  64.0417
 Z5D  H2   H  HCR5   0   0.295   -4.2967  6.7874  63.1571
 Z5D  H3   H  HCH2   0   0.276    0.5835  4.2017  67.9263
 Z5D  H4   H  HCH2   0   0.290    1.8271  3.3699  67.0360
 Z5D  H5   H  HCR6   0   0.253   -9.4974  2.4212  66.6890
 Z5D  H6   H  HCR6   0   0.256  -11.8598  1.9806  67.1767
 Z5D  H7   H  HCR6   0   0.256  -13.5590  3.7492  66.8279
 Z5D  H8   H  HCR6   0   0.256  -12.8528  5.9754  66.0015
 Z5D  H9   H  HCR6   0   0.253  -10.4887  6.4306  65.5398
 Z5D  H10  H  HCR6   0   0.253   -7.6302  3.6049  67.4572
 Z5D  H11  H  HCR6   0   0.251   -5.2834  4.0566  66.9764
 Z5D  H12  H  HCR6   0   0.249   -6.4409  6.3953  63.5752
 Z5D  H13  H  HCR6   0   0.289    3.6179  7.6859  69.9634
 Z5D  H14  H  HCR6   0   0.272    5.3406  6.1103  70.7553
 Z5D  H15  H  HCR6   0   0.270    5.2841  3.7503  69.9836
 Z5D  H16  H  HCR6   0   0.266    3.5484  3.0077  68.4171
 Z5D  H17  H  HNH1   0   0.408   -1.0478  4.4380  66.9081
 Z5D  N27  N  N      1   0.320    1.5844  7.1693  68.4139

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
 Z5D  S16  C17  aromatic  1.727  0.020  1.727
 Z5D  S16  C15  aromatic  1.735  0.020  1.735
 Z5D  C17  C13  aromatic  1.360  0.020  1.360
 Z5D  O22  C21  deloc     1.240  0.020  1.240
 Z5D  C11  C10  aromatic  1.382  0.020  1.382
 Z5D  C11  C12  aromatic  1.397  0.020  1.397
 Z5D  C10  C07  aromatic  1.397  0.020  1.397
 Z5D  C13  C12  single    1.468  0.020  1.468
 Z5D  C13  N14  aromatic  1.375  0.020  1.375
 Z5D  C21  O23  deloc     1.244  0.020  1.244
 Z5D  C21  C20  single    1.533  0.020  1.533
 Z5D  C15  N14  aromatic  1.292  0.020  1.292
 Z5D  C15  N18  single    1.353  0.020  1.353
 Z5D  N19  C20  double    1.273  0.020  1.273
 Z5D  N19  N18  single    1.339  0.020  1.339
 Z5D  C12  C09  aromatic  1.395  0.020  1.395
 Z5D  C20  C24  single    1.508  0.020  1.508
 Z5D  C07  C06  single    1.476  0.020  1.476
 Z5D  C07  C08  aromatic  1.395  0.020  1.395
 Z5D  C05  C06  aromatic  1.397  0.020  1.397
 Z5D  C05  C04  aromatic  1.387  0.020  1.387
 Z5D  C09  C08  aromatic  1.385  0.020  1.385
 Z5D  C06  C01  aromatic  1.397  0.020  1.397
 Z5D  C24  C25  single    1.506  0.020  1.506
 Z5D  C04  C03  aromatic  1.389  0.020  1.389
 Z5D  O28  N27  double    1.209  0.020  1.209
 Z5D  C01  C02  aromatic  1.387  0.020  1.387
 Z5D  C03  C02  aromatic  1.389  0.020  1.389
 Z5D  C25  C26  aromatic  1.394  0.020  1.394
 Z5D  C25  C33  aromatic  1.393  0.020  1.393
 Z5D  N27  C26  single    1.455  0.020  1.455
 Z5D  N27  O29  single    1.208  0.020  1.208
 Z5D  C26  C30  aromatic  1.390  0.020  1.390
 Z5D  C33  C32  aromatic  1.384  0.020  1.384
 Z5D  C30  C31  aromatic  1.381  0.020  1.381
 Z5D  C32  C31  aromatic  1.389  0.020  1.389
 Z5D  C10  H1   single    0.930  0.020  1.080
 Z5D  C17  H2   single    0.930  0.020  1.080
 Z5D  C24  H3   single    0.970  0.020  1.090
 Z5D  C24  H4   single    0.970  0.020  1.090
 Z5D  C01  H5   single    0.930  0.020  1.080
 Z5D  C02  H6   single    0.930  0.020  1.080
 Z5D  C03  H7   single    0.930  0.020  1.080
 Z5D  C04  H8   single    0.930  0.020  1.080
 Z5D  C05  H9   single    0.930  0.020  1.080
 Z5D  C08  H10  single    0.930  0.020  1.080
 Z5D  C09  H11  single    0.930  0.020  1.080
 Z5D  C11  H12  single    0.930  0.020  1.080
 Z5D  C30  H13  single    0.930  0.020  1.080
 Z5D  C31  H14  single    0.930  0.020  1.080
 Z5D  C32  H15  single    0.930  0.020  1.080
 Z5D  C33  H16  single    0.930  0.020  1.080
 Z5D  N18  H17  single    0.860  0.020  1.020

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
 Z5D  H1   C10  C11  118.85  3.000
 Z5D  H1   C10  C07  119.92  3.000
 Z5D  C11  C10  C07  121.22  3.000
 Z5D  N14  C13  C12  119.04  3.000
 Z5D  N14  C13  C17  114.91  3.000
 Z5D  C12  C13  C17  126.05  3.000
 Z5D  S16  C15  N18  119.91  3.000
 Z5D  N18  C15  N14  124.45  3.000
 Z5D  S16  C15  N14  115.64  3.000
 Z5D  H2   C17  S16  120.31  3.000
 Z5D  H2   C17  C13  129.12  3.000
 Z5D  S16  C17  C13  110.57  3.000
 Z5D  N19  C20  C24  126.02  3.000
 Z5D  C24  C20  C21  117.53  3.000
 Z5D  N19  C20  C21  116.27  3.000
 Z5D  O23  C21  O22  128.65  3.000
 Z5D  O23  C21  C20  114.02  3.000
 Z5D  O22  C21  C20  117.33  3.000
 Z5D  H4   C24  H3   105.74  3.000
 Z5D  H4   C24  C25  107.73  3.000
 Z5D  H3   C24  C25  108.25  3.000
 Z5D  H4   C24  C20  108.03  3.000
 Z5D  H3   C24  C20  112.64  3.000
 Z5D  C25  C24  C20  114.02  3.000
 Z5D  N27  C26  C30  116.27  3.000
 Z5D  C30  C26  C25  122.86  3.000
 Z5D  N27  C26  C25  120.86  3.000
 Z5D  H5   C01  C06  119.84  3.000
 Z5D  H5   C01  C02  119.29  3.000
 Z5D  C06  C01  C02  120.86  3.000
 Z5D  H6   C02  C03  120.10  3.000
 Z5D  H6   C02  C01  119.63  3.000
 Z5D  C03  C02  C01  120.26  3.000
 Z5D  H7   C03  C04  120.28  3.000
 Z5D  H7   C03  C02  120.27  3.000
 Z5D  C04  C03  C02  119.45  3.000
 Z5D  H8   C04  C05  119.61  3.000
 Z5D  H8   C04  C03  120.13  3.000
 Z5D  C05  C04  C03  120.26  3.000
 Z5D  H9   C05  C06  119.85  3.000
 Z5D  H9   C05  C04  119.27  3.000
 Z5D  C06  C05  C04  120.87  3.000
 Z5D  C07  C06  C05  120.81  3.000
 Z5D  C05  C06  C01  118.29  3.000
 Z5D  C07  C06  C01  120.90  3.000
 Z5D  C08  C07  C06  121.29  3.000
 Z5D  C08  C07  C10  117.66  3.000
 Z5D  C06  C07  C10  121.05  3.000
 Z5D  H10  C08  C09  118.85  3.000
 Z5D  H10  C08  C07  119.91  3.000
 Z5D  C09  C08  C07  121.22  3.000
 Z5D  H11  C09  C12  119.65  3.000
 Z5D  H11  C09  C08  119.34  3.000
 Z5D  C12  C09  C08  121.01  3.000
 Z5D  H12  C11  C12  120.50  3.000
 Z5D  H12  C11  C10  118.43  3.000
 Z5D  C12  C11  C10  121.07  3.000
 Z5D  C11  C12  C09  117.82  3.000
 Z5D  C09  C12  C13  120.55  3.000
 Z5D  C11  C12  C13  121.63  3.000
 Z5D  C33  C25  C26  116.19  3.000
 Z5D  C33  C25  C24  119.09  3.000
 Z5D  C26  C25  C24  124.72  3.000
 Z5D  H13  C30  C31  120.25  3.000
 Z5D  H13  C30  C26  120.45  3.000
 Z5D  C31  C30  C26  119.27  3.000
 Z5D  H14  C31  C32  120.74  3.000
 Z5D  H14  C31  C30  119.90  3.000
 Z5D  C32  C31  C30  119.36  3.000
 Z5D  H15  C32  C33  119.63  3.000
 Z5D  H15  C32  C31  120.08  3.000
 Z5D  C33  C32  C31  120.28  3.000
 Z5D  H16  C33  C32  119.55  3.000
 Z5D  H16  C33  C25  118.46  3.000
 Z5D  C32  C33  C25  121.98  3.000
 Z5D  C15  N14  C13  110.79  3.000
 Z5D  H17  N18  N19  124.05  3.000
 Z5D  H17  N18  C15  118.18  3.000
 Z5D  N19  N18  C15  117.76  3.000
 Z5D  N18  N19  C20  121.91  3.000
 Z5D  C17  S16  C15   88.09  3.000
 Z5D  O29  N27  O28  124.24  3.000
 Z5D  O29  N27  C26  117.85  3.000
 Z5D  O28  N27  C26  117.88  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
 Z5D  CONST_01  C13  C12  C11  C10   180.00   0.0  0
 Z5D  CONST_02  C09  C12  C11  C10     0.00   0.0  0
 Z5D  CONST_05  C09  C08  C07  C10     0.00   0.0  0
 Z5D  CONST_06  C15  S16  C17  C13     0.00   0.0  0
 Z5D  CONST_07  C08  C09  C12  C13   180.00   0.0  0
 Z5D  CONST_08  S16  C15  N14  C13     0.00   0.0  0
 Z5D  CONST_09  C17  C13  N14  C15     0.00   0.0  0
 Z5D  CONST_10  C12  C13  N14  C15   180.00   0.0  0
 Z5D  CONST_11  N14  C15  S16  C17     0.00   0.0  0
 Z5D  CONST_12  C11  C12  C13  C17     0.00   0.0  0
 Z5D  CONST_13  C09  C12  C13  C17   180.00   0.0  0
 Z5D  CONST_14  C32  C33  C25  C26     0.00   0.0  0
 Z5D  CONST_15  C32  C31  C30  C26     0.00   0.0  0
 Z5D  CONST_17  C04  C05  C06  C01     0.00   0.0  0
 Z5D  CONST_18  C04  C03  C02  C01     0.00   0.0  0
 Z5D  CONST_19  C07  C06  C01  C02   180.00   0.0  0
 Z5D  CONST_20  C05  C06  C01  C02     0.00   0.0  0
 Z5D  CONST_21  C05  C04  C03  C02     0.00   0.0  0
 Z5D  CONST_22  C06  C05  C04  C03     0.00   0.0  0
 Z5D  CONST_23  C06  C01  C02  C03     0.00   0.0  0
 Z5D  CONST_24  C07  C06  C05  C04   180.00   0.0  0
 Z5D  CONST_26  C11  C10  C07  C06   180.00   0.0  0
 Z5D  CONST_27  C09  C08  C07  C06   180.00   0.0  0
 Z5D  CONST_28  C12  C11  C10  C07     0.00   0.0  0
 Z5D  CONST_29  C12  C09  C08  C07     0.00   0.0  0
 Z5D  CONST_30  C11  C10  C07  C08     0.00   0.0  0
 Z5D  CONST_31  C11  C12  C09  C08     0.00   0.0  0
 Z5D  CONST_32  N14  C13  C12  C09     0.00   0.0  0
 Z5D  CONST_33  N14  C13  C12  C11   180.00   0.0  0
 Z5D  CONST_34  S16  C17  C13  C12   180.00   0.0  0
 Z5D  CONST_35  C31  C30  C26  C25     0.00   0.0  0
 Z5D  CONST_36  C31  C32  C33  C25     0.00   0.0  0
 Z5D  CONST_37  C33  C25  C26  C30     0.00   0.0  0
 Z5D  CONST_38  C33  C32  C31  C30     0.00   0.0  0
 Z5D  CONST_39  S16  C17  C13  N14     0.00   0.0  0
 Z5D  CONST_40  N18  C15  N14  C13   180.00   0.0  0
 Z5D  CONST_41  N18  C15  S16  C17   180.00   0.0  0
 Z5D  CONST_42  C30  C26  C25  C24   180.00   0.0  0
 Z5D  CONST_43  C32  C33  C25  C24   180.00   0.0  0
 Z5D  CONST_44  N27  C26  C30  C31   180.00   0.0  0
 Z5D  CONST_45  N27  C26  C25  C33   180.00   0.0  0
 Z5D  CONST_46  H10  C08  C07  C10   180.00   0.0  0
 Z5D  CONST_47  H12  C11  C12  C13     0.00   0.0  0
 Z5D  CONST_48  H11  C09  C12  C13     0.00   0.0  0
 Z5D  CONST_49  H2   C17  S16  C15   180.00   0.0  0
 Z5D  CONST_50  H16  C33  C25  C26   180.00   0.0  0
 Z5D  CONST_51  H14  C31  C30  C26   180.00   0.0  0
 Z5D  CONST_52  H9   C05  C06  C01   180.00   0.0  0
 Z5D  CONST_53  H7   C03  C02  C01   180.00   0.0  0
 Z5D  CONST_54  H8   C04  C03  C02   180.00   0.0  0
 Z5D  CONST_55  H5   C01  C02  C03   180.00   0.0  0
 Z5D  CONST_56  H6   C02  C03  C04   180.00   0.0  0
 Z5D  CONST_57  H1   C10  C07  C06     0.00   0.0  0
 Z5D  CONST_58  H13  C30  C26  C25   180.00   0.0  0
 Z5D  CONST_59  H15  C32  C33  C25   180.00   0.0  0
 Z5D  CONST_64  N19  N18  C15  N14   180.00   0.0  0
 Z5D  CONST_65  S16  C15  N18  N19     0.00   0.0  0
 Z5D  CONST_66  H17  N18  C15  N14     0.00   0.0  0
 Z5D  CONST_67  C20  N19  N18  C15   180.00   0.0  0
 Z5D  Var_01    C26  C25  C24  C20    49.65  30.0  2
 Z5D  Var_02    C25  C24  C20  C21    44.43  30.0  3
 Z5D  Var_03    O22  C21  C20  C24  -156.80  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
 Z5D  plan-1  C13  0.020
 Z5D  plan-1  C15  0.020
 Z5D  plan-1  C17  0.020
 Z5D  plan-1  C12  0.020
 Z5D  plan-1  N14  0.020
 Z5D  plan-1  N18  0.020
 Z5D  plan-1  S16  0.020
 Z5D  plan-1  H2   0.020
 Z5D  plan-2  C20  0.020
 Z5D  plan-2  C21  0.020
 Z5D  plan-2  C24  0.020
 Z5D  plan-2  N18  0.020
 Z5D  plan-2  N19  0.020
 Z5D  plan-3  C01  0.020
 Z5D  plan-3  C02  0.020
 Z5D  plan-3  C03  0.020
 Z5D  plan-3  C04  0.020
 Z5D  plan-3  C05  0.020
 Z5D  plan-3  C06  0.020
 Z5D  plan-3  C07  0.020
 Z5D  plan-3  H5   0.020
 Z5D  plan-3  H6   0.020
 Z5D  plan-3  H7   0.020
 Z5D  plan-3  H8   0.020
 Z5D  plan-3  H9   0.020
 Z5D  plan-4  C10  0.020
 Z5D  plan-4  C13  0.020
 Z5D  plan-4  C06  0.020
 Z5D  plan-4  C07  0.020
 Z5D  plan-4  C08  0.020
 Z5D  plan-4  C09  0.020
 Z5D  plan-4  C11  0.020
 Z5D  plan-4  C12  0.020
 Z5D  plan-4  H1   0.020
 Z5D  plan-4  H10  0.020
 Z5D  plan-4  H11  0.020
 Z5D  plan-4  H12  0.020
 Z5D  plan-5  C24  0.020
 Z5D  plan-5  C26  0.020
 Z5D  plan-5  C25  0.020
 Z5D  plan-5  C30  0.020
 Z5D  plan-5  C31  0.020
 Z5D  plan-5  C32  0.020
 Z5D  plan-5  C33  0.020
 Z5D  plan-5  H13  0.020
 Z5D  plan-5  H14  0.020
 Z5D  plan-5  H15  0.020
 Z5D  plan-5  H16  0.020
 Z5D  plan-5  N27  0.020
 Z5D  plan-6  C15  0.020
 Z5D  plan-6  N18  0.020
 Z5D  plan-6  N19  0.020
 Z5D  plan-6  H17  0.020
 Z5D  plan-7  C26  0.020
 Z5D  plan-7  O28  0.020
 Z5D  plan-7  O29  0.020
 Z5D  plan-7  N27  0.020
 Z5D  plan-8  C20  0.020
 Z5D  plan-8  C21  0.020
 Z5D  plan-8  O22  0.020
 Z5D  plan-8  O23  0.020

