# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:06:18 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccccc1/C=N/Nc2scc(n2)c3ccccc3
#
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
 B3B  B3B  2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde  ligand  35  22  .  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_B3B
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
 B3B  O8   O  O     0  -0.387  -3.2492  -2.6143   0.6236
 B3B  C7   C  C1    0   0.117  -3.2154  -1.4227   0.8283
 B3B  C5   C  CR6   0  -0.047  -4.2015  -0.4747   0.2623
 B3B  C6   C  CR6   0   0.086  -3.9192   0.8902   0.0713
 B3B  C1   C  CR16  0  -0.299  -4.9537   1.7470  -0.3069
 B3B  C2   C  CR16  0  -0.235  -6.2307   1.2632  -0.5364
 B3B  C3   C  CR16  0  -0.248  -6.4964  -0.0933  -0.3953
 B3B  C4   C  CR16  0  -0.258  -5.4849  -0.9518   0.0022
 B3B  C9   C  C1    0  -0.113  -2.5807   1.4577   0.1752
 B3B  N10  N  N     0  -0.195  -1.5499   0.7175   0.0563
 B3B  N11  N  NH1   0  -0.518  -0.3396   1.2570   0.1503
 B3B  C12  C  CR5   0   0.330   0.7412   0.4516  -0.0071
 B3B  N13  N  N     0  -0.462   1.9633   0.8613   0.0569
 B3B  C14  C  CR5   0   0.373   2.8369  -0.1810  -0.1415
 B3B  C15  C  CR15  0  -0.598   2.2482  -1.3886  -0.3541
 B3B  S16  S  S2    0   0.214   0.5292  -1.2417  -0.3133
 B3B  C17  C  CR6   0   0.056   4.2816   0.0799  -0.1016
 B3B  C18  C  CR16  0  -0.329   5.2058  -0.9033  -0.4640
 B3B  C19  C  CR16  0  -0.236   6.5666  -0.6501  -0.4123
 B3B  C20  C  CR16  0  -0.267   7.0337   0.5930  -0.0011
 B3B  C21  C  CR16  0  -0.238   6.1240   1.5786   0.3556
 B3B  C22  C  CR16  0  -0.297   4.7604   1.3263   0.3053
 B3B  H1   H  H     0   0.203  -2.4759  -0.9919   1.5172
 B3B  H2   H  HCR6  0   0.268  -4.7472   2.8012  -0.4448
 B3B  H3   H  HCR6  0   0.272  -7.0180   1.9437  -0.8327
 B3B  H4   H  HCR6  0   0.270  -7.4907  -0.4765  -0.5816
 B3B  H5   H  HCR6  0   0.273  -5.6993  -2.0025   0.1489
 B3B  H6   H  H     0   0.272  -2.5039   2.5372   0.3115
 B3B  H7   H  HNH1  0   0.415  -0.1994   2.2477   0.3191
 B3B  H8   H  HCR5  0   0.300   2.7086  -2.3487  -0.5221
 B3B  H9   H  HCR6  0   0.251   4.8660  -1.8745  -0.8009
 B3B  H10  H  HCR6  0   0.258   7.2655  -1.4254  -0.6985
 B3B  H11  H  HCR6  0   0.258   8.0969   0.7908   0.0377
 B3B  H12  H  HCR6  0   0.257   6.4751   2.5504   0.6777
 B3B  H13  H  HCR6  0   0.253   4.0606   2.1017   0.5863

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
 B3B  C15  S16  aromatic  1.726  0.020  1.726
 B3B  C15  C14  aromatic  1.360  0.020  1.360
 B3B  C18  C19  aromatic  1.385  0.020  1.385
 B3B  C18  C17  aromatic  1.397  0.020  1.397
 B3B  C19  C20  aromatic  1.390  0.020  1.390
 B3B  S16  C12  aromatic  1.734  0.020  1.734
 B3B  C2   C1   aromatic  1.385  0.020  1.385
 B3B  C2   C3   aromatic  1.389  0.020  1.389
 B3B  C14  C17  single    1.469  0.020  1.469
 B3B  C14  N13  aromatic  1.374  0.020  1.374
 B3B  C17  C22  aromatic  1.396  0.020  1.396
 B3B  C20  C21  aromatic  1.388  0.020  1.388
 B3B  C1   C6   aromatic  1.395  0.020  1.395
 B3B  C3   C4   aromatic  1.385  0.020  1.385
 B3B  C12  N13  aromatic  1.290  0.020  1.290
 B3B  C12  N11  single    1.357  0.020  1.357
 B3B  C22  C21  aromatic  1.388  0.020  1.388
 B3B  N10  N11  single    1.328  0.020  1.328
 B3B  N10  C9   double    1.275  0.020  1.275
 B3B  C6   C9   single    1.458  0.020  1.458
 B3B  C6   C5   aromatic  1.407  0.020  1.407
 B3B  C4   C5   aromatic  1.394  0.020  1.394
 B3B  C5   C7   single    1.480  0.020  1.480
 B3B  C7   O8   double    1.210  0.020  1.210
 B3B  C7   H1   single    0.930  0.020  1.080
 B3B  C1   H2   single    0.930  0.020  1.080
 B3B  C2   H3   single    0.930  0.020  1.080
 B3B  C3   H4   single    0.930  0.020  1.080
 B3B  C4   H5   single    0.930  0.020  1.080
 B3B  C9   H6   single    0.930  0.020  1.080
 B3B  N11  H7   single    0.860  0.020  1.020
 B3B  C15  H8   single    0.930  0.020  1.080
 B3B  C18  H9   single    0.930  0.020  1.080
 B3B  C19  H10  single    0.930  0.020  1.080
 B3B  C20  H11  single    0.930  0.020  1.080
 B3B  C21  H12  single    0.930  0.020  1.080
 B3B  C22  H13  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
 B3B  H1   C7   C5   115.91  3.000
 B3B  H1   C7   O8   120.75  3.000
 B3B  C5   C7   O8   123.20  3.000
 B3B  C4   C5   C6   119.44  3.000
 B3B  C4   C5   C7   117.75  3.000
 B3B  C6   C5   C7   122.65  3.000
 B3B  C9   C6   C1   117.46  3.000
 B3B  C9   C6   C5   123.53  3.000
 B3B  C1   C6   C5   118.93  3.000
 B3B  H2   C1   C2   119.66  3.000
 B3B  H2   C1   C6   119.39  3.000
 B3B  C2   C1   C6   120.93  3.000
 B3B  H3   C2   C3   120.18  3.000
 B3B  H3   C2   C1   119.78  3.000
 B3B  C3   C2   C1   120.04  3.000
 B3B  H4   C3   C4   120.08  3.000
 B3B  H4   C3   C2   120.27  3.000
 B3B  C4   C3   C2   119.64  3.000
 B3B  H5   C4   C3   119.74  3.000
 B3B  H5   C4   C5   119.30  3.000
 B3B  C3   C4   C5   120.93  3.000
 B3B  H6   C9   N10  121.97  3.000
 B3B  H6   C9   C6   117.31  3.000
 B3B  N10  C9   C6   120.66  3.000
 B3B  N11  N10  C9   119.63  3.000
 B3B  H7   N11  C12  119.25  3.000
 B3B  H7   N11  N10  122.29  3.000
 B3B  C12  N11  N10  118.45  3.000
 B3B  S16  C12  N13  115.76  3.000
 B3B  N13  C12  N11  124.06  3.000
 B3B  S16  C12  N11  120.18  3.000
 B3B  C14  N13  C12  110.73  3.000
 B3B  C17  C14  C15  126.00  3.000
 B3B  C17  C14  N13  119.12  3.000
 B3B  C15  C14  N13  114.88  3.000
 B3B  H8   C15  S16  120.33  3.000
 B3B  H8   C15  C14  129.07  3.000
 B3B  S16  C15  C14  110.60  3.000
 B3B  C15  S16  C12   88.02  3.000
 B3B  C22  C17  C18  118.50  3.000
 B3B  C22  C17  C14  120.26  3.000
 B3B  C18  C17  C14  121.24  3.000
 B3B  H9   C18  C19  118.94  3.000
 B3B  H9   C18  C17  120.29  3.000
 B3B  C19  C18  C17  120.77  3.000
 B3B  H10  C19  C20  120.12  3.000
 B3B  H10  C19  C18  119.57  3.000
 B3B  C20  C19  C18  120.30  3.000
 B3B  H11  C20  C21  120.33  3.000
 B3B  H11  C20  C19  120.27  3.000
 B3B  C21  C20  C19  119.40  3.000
 B3B  H12  C21  C22  119.52  3.000
 B3B  H12  C21  C20  120.10  3.000
 B3B  C22  C21  C20  120.37  3.000
 B3B  H13  C22  C21  119.73  3.000
 B3B  H13  C22  C17  119.60  3.000
 B3B  C21  C22  C17  120.66  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
 B3B  CONST_01  C2   C1   C6   C5      0.00   0.0  0
 B3B  CONST_02  C2   C3   C4   C5      0.00   0.0  0
 B3B  CONST_03  C3   C2   C1   C6      0.00   0.0  0
 B3B  CONST_04  C3   C4   C5   C6      0.00   0.0  0
 B3B  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 B3B  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 B3B  CONST_07  C14  C15  S16  C12     0.00   0.0  0
 B3B  CONST_08  C15  C14  N13  C12     0.00   0.0  0
 B3B  CONST_09  C17  C14  N13  C12   180.00   0.0  0
 B3B  CONST_10  S16  C15  C14  N13     0.00   0.0  0
 B3B  CONST_11  C18  C17  C14  N13   180.00   0.0  0
 B3B  CONST_12  C22  C17  C14  N13     0.00   0.0  0
 B3B  CONST_13  C15  S16  C12  N13     0.00   0.0  0
 B3B  CONST_14  C19  C18  C17  C14   180.00   0.0  0
 B3B  CONST_15  C21  C22  C17  C14   180.00   0.0  0
 B3B  CONST_16  S16  C12  N13  C14     0.00   0.0  0
 B3B  CONST_17  C18  C17  C14  C15     0.00   0.0  0
 B3B  CONST_18  C22  C17  C14  C15   180.00   0.0  0
 B3B  CONST_19  C17  C14  C15  S16   180.00   0.0  0
 B3B  CONST_20  C20  C19  C18  C17     0.00   0.0  0
 B3B  CONST_21  C20  C21  C22  C17     0.00   0.0  0
 B3B  CONST_22  C21  C20  C19  C18     0.00   0.0  0
 B3B  CONST_23  C21  C22  C17  C18     0.00   0.0  0
 B3B  CONST_24  C22  C17  C18  C19     0.00   0.0  0
 B3B  CONST_25  C22  C21  C20  C19     0.00   0.0  0
 B3B  CONST_26  C1   C6   C5   C7    180.00   0.0  0
 B3B  CONST_27  C3   C4   C5   C7    180.00   0.0  0
 B3B  CONST_28  C9   C6   C1   C2    180.00   0.0  0
 B3B  CONST_29  C9   C6   C5   C4    180.00   0.0  0
 B3B  CONST_30  C15  S16  C12  N11   180.00   0.0  0
 B3B  CONST_31  C14  N13  C12  N11   180.00   0.0  0
 B3B  CONST_32  H2   C1   C6   C5    180.00   0.0  0
 B3B  CONST_33  H4   C3   C4   C5    180.00   0.0  0
 B3B  CONST_34  H3   C2   C1   C6    180.00   0.0  0
 B3B  CONST_35  H5   C4   C5   C6    180.00   0.0  0
 B3B  CONST_36  H8   C15  S16  C12   180.00   0.0  0
 B3B  CONST_37  H9   C18  C17  C14     0.00   0.0  0
 B3B  CONST_38  H13  C22  C17  C14     0.00   0.0  0
 B3B  CONST_39  H10  C19  C18  C17   180.00   0.0  0
 B3B  CONST_40  H12  C21  C22  C17   180.00   0.0  0
 B3B  CONST_41  H11  C20  C19  C18   180.00   0.0  0
 B3B  CONST_42  S16  C12  N11  N10     0.00   0.0  0
 B3B  CONST_43  N13  C12  N11  N10   180.00   0.0  0
 B3B  CONST_44  H7   N11  C12  N13     0.00   0.0  0
 B3B  CONST_45  C12  N11  N10  C9    180.00   0.0  0
 B3B  Var_01    C6   C5   C7   O8   -155.88  30.0  2
 B3B  Var_02    N10  C9   C6   C5     20.85  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
 B3B  plan-1  N11  0.020
 B3B  plan-1  C12  0.020
 B3B  plan-1  N13  0.020
 B3B  plan-1  C14  0.020
 B3B  plan-1  C15  0.020
 B3B  plan-1  S16  0.020
 B3B  plan-1  C17  0.020
 B3B  plan-1  H8   0.020
 B3B  plan-2  C7   0.020
 B3B  plan-2  C5   0.020
 B3B  plan-2  C6   0.020
 B3B  plan-2  C1   0.020
 B3B  plan-2  C2   0.020
 B3B  plan-2  C3   0.020
 B3B  plan-2  C4   0.020
 B3B  plan-2  C9   0.020
 B3B  plan-2  H2   0.020
 B3B  plan-2  H3   0.020
 B3B  plan-2  H4   0.020
 B3B  plan-2  H5   0.020
 B3B  plan-3  C14  0.020
 B3B  plan-3  C17  0.020
 B3B  plan-3  C18  0.020
 B3B  plan-3  C19  0.020
 B3B  plan-3  C20  0.020
 B3B  plan-3  C21  0.020
 B3B  plan-3  C22  0.020
 B3B  plan-3  H9   0.020
 B3B  plan-3  H10  0.020
 B3B  plan-3  H11  0.020
 B3B  plan-3  H12  0.020
 B3B  plan-3  H13  0.020
 B3B  plan-4  N10  0.020
 B3B  plan-4  N11  0.020
 B3B  plan-4  C12  0.020
 B3B  plan-4  H7   0.020
 B3B  plan-5  C6   0.020
 B3B  plan-5  C9   0.020
 B3B  plan-5  N10  0.020
 B3B  plan-5  N11  0.020
 B3B  plan-5  H6   0.020
 B3B  plan-6  O8   0.020
 B3B  plan-6  C7   0.020
 B3B  plan-6  C5   0.020
 B3B  plan-6  H1   0.020

