# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:09:12 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: (2S)-2-amino-3-(1H-indol-3-yl)-N'-[(E)-(2,4,6-trimethylphenyl)methylidene]propanehydrazide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1
#
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
 1TZ  1TZ  '(2S)-2-amino-3-(1H-indol-3-yl)-N'-[(E)-(2,4,6-trimethylphenyl)methylidene]propanehydrazide (non-preferred name)'  ligand  50  26  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1TZ
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
 1TZ  C18  C  C1    0  -0.118  -2.8460   0.4578   0.4263
 1TZ  C01  C  CR6   0  -0.021  -4.2555   0.2159   0.1265
 1TZ  C02  C  CR6   0   0.113  -5.0909   1.3425  -0.0095
 1TZ  C03  C  CH3   0  -0.767  -4.5695   2.7476   0.1322
 1TZ  C04  C  CR16  0  -0.380  -6.4387   1.1656  -0.2953
 1TZ  C05  C  CR6   0   0.137  -6.9948  -0.0977  -0.4493
 1TZ  C06  C  CH3   0  -0.725  -8.4466  -0.2749  -0.7803
 1TZ  C07  C  CR16  0  -0.373  -6.1594  -1.1987  -0.3001
 1TZ  C08  C  CR6   0   0.115  -4.8045  -1.0761  -0.0160
 1TZ  C09  C  CH3   0  -0.719  -4.0082  -2.3386   0.1486
 1TZ  N24  N  N     0  -0.185  -1.9391  -0.4270   0.2974
 1TZ  N01  N  NH1   0  -0.511  -0.6825  -0.0646   0.6109
 1TZ  C23  C  C     0   0.552   0.3405  -0.9505   0.5066
 1TZ  O23  O  O     0  -0.457   0.1931  -2.1103   0.1768
 1TZ  C11  C  CH1   0  -0.225   1.7077  -0.3456   0.7819
 1TZ  N22  N  NH2   0  -0.785   2.5129  -1.3217   1.4832
 1TZ  C10  C  CH2   0  -0.550   2.2873   0.1603  -0.5608
 1TZ  C12  C  CR5   0   0.012   3.6393   0.7728  -0.4092
 1TZ  C2   C  CR15  0  -0.078   3.9182   2.0927  -0.1852
 1TZ  N23  N  NR15  0  -0.685   5.2666   2.2790  -0.0752
 1TZ  C13  C  CR56  0   0.353   5.9021   1.0823  -0.2275
 1TZ  C14  C  CR16  0  -0.305   7.2607   0.7681  -0.2033
 1TZ  C15  C  CR16  0  -0.285   7.6135  -0.5533  -0.3980
 1TZ  C16  C  CR16  0  -0.267   6.6404  -1.5441  -0.6139
 1TZ  C17  C  CR16  0  -0.378   5.2963  -1.2288  -0.6348
 1TZ  C    C  CR56  0   0.018   4.9064   0.1022  -0.4391
 1TZ  H1   H  H     0   0.245  -2.5860   1.4611   0.7687
 1TZ  H2   H  HCH3  0   0.251  -3.7763   2.9667  -0.5840
 1TZ  H3   H  HCH3  0   0.260  -5.3685   3.4672  -0.0375
 1TZ  H4   H  HCH3  0   0.251  -4.1672   2.9416   1.1283
 1TZ  H5   H  HCR6  0   0.243  -7.0718   2.0401  -0.3984
 1TZ  H6   H  HCH3  0   0.250  -8.5806  -0.4893  -1.8426
 1TZ  H7   H  HCH3  0   0.245  -8.8821  -1.1081  -0.2285
 1TZ  H8   H  HCH3  0   0.244  -9.0223   0.6213  -0.5524
 1TZ  H9   H  HCR6  0   0.241  -6.5773  -2.1942  -0.4040
 1TZ  H10  H  HCH3  0   0.247  -3.2540  -2.4544  -0.6285
 1TZ  H11  H  HCH3  0   0.241  -3.4712  -2.3593   1.0969
 1TZ  H12  H  HCH3  0   0.238  -4.6703  -3.2032   0.1139
 1TZ  H13  H  HNH1  0   0.406  -0.4925   0.8834   0.9191
 1TZ  H14  H  HCH1  0   0.263   1.5965   0.5218   1.4408
 1TZ  H15  H  HNH2  0   0.342   2.6843  -2.1235   0.8889
 1TZ  H16  H  HNH2  0   0.359   3.4187  -0.9194   1.6891
 1TZ  H18  H  HCH2  0   0.249   2.3321  -0.6778  -1.2637
 1TZ  H19  H  HCH2  0   0.255   1.5991   0.8901  -0.9958
 1TZ  H20  H  HCR5  0   0.282   3.2404   2.9281  -0.1008
 1TZ  H21  H  HNR5  0   0.409   5.7136   3.1661   0.0839
 1TZ  H22  H  HCR6  0   0.259   8.0121   1.5303  -0.0399
 1TZ  H23  H  HCR6  0   0.248   8.6599  -0.8300  -0.3862
 1TZ  H24  H  HCR6  0   0.246   6.9531  -2.5691  -0.7657
 1TZ  H25  H  HCR6  0   0.237   4.5561  -2.0031  -0.8007

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
 1TZ  C09  C08  single    1.502  0.020  1.502
 1TZ  C07  C08  aromatic  1.390  0.020  1.390
 1TZ  C07  C05  aromatic  1.390  0.020  1.390
 1TZ  C08  C01  aromatic  1.411  0.020  1.411
 1TZ  C06  C05  single    1.500  0.020  1.500
 1TZ  C05  C04  aromatic  1.389  0.020  1.389
 1TZ  C01  C18  single    1.461  0.020  1.461
 1TZ  C01  C02  aromatic  1.409  0.020  1.409
 1TZ  C18  N24  double    1.274  0.020  1.274
 1TZ  C04  C02  aromatic  1.389  0.020  1.389
 1TZ  C02  C03  single    1.505  0.020  1.505
 1TZ  N24  N01  single    1.345  0.020  1.345
 1TZ  N01  C23  single    1.357  0.020  1.357
 1TZ  N22  C11  single    1.447  0.020  1.447
 1TZ  C11  C23  single    1.520  0.020  1.520
 1TZ  C11  C10  single    1.548  0.020  1.548
 1TZ  C23  O23  double    1.215  0.020  1.215
 1TZ  C16  C17  aromatic  1.381  0.020  1.381
 1TZ  C16  C15  aromatic  1.405  0.020  1.405
 1TZ  C17  C    aromatic  1.401  0.020  1.401
 1TZ  C15  C14  aromatic  1.381  0.020  1.381
 1TZ  C    C12  aromatic  1.434  0.020  1.434
 1TZ  C    C13  aromatic  1.413  0.020  1.413
 1TZ  C10  C12  single    1.492  0.020  1.492
 1TZ  C12  C2   aromatic  1.367  0.020  1.367
 1TZ  C14  C13  aromatic  1.395  0.020  1.395
 1TZ  C13  N23  aromatic  1.363  0.020  1.363
 1TZ  C2   N23  aromatic  1.366  0.020  1.366
 1TZ  C18  H1   single    0.930  0.020  1.080
 1TZ  C03  H2   single    0.970  0.020  1.090
 1TZ  C03  H3   single    0.970  0.020  1.090
 1TZ  C03  H4   single    0.970  0.020  1.090
 1TZ  C04  H5   single    0.930  0.020  1.080
 1TZ  C06  H6   single    0.970  0.020  1.090
 1TZ  C06  H7   single    0.970  0.020  1.090
 1TZ  C06  H8   single    0.970  0.020  1.090
 1TZ  C07  H9   single    0.930  0.020  1.080
 1TZ  C09  H10  single    0.970  0.020  1.090
 1TZ  C09  H11  single    0.970  0.020  1.090
 1TZ  C09  H12  single    0.970  0.020  1.090
 1TZ  N01  H13  single    0.860  0.020  1.020
 1TZ  C11  H14  single    0.970  0.020  1.090
 1TZ  N22  H15  single    0.890  0.020  1.040
 1TZ  N22  H16  single    0.890  0.020  1.040
 1TZ  C10  H18  single    0.970  0.020  1.090
 1TZ  C10  H19  single    0.970  0.020  1.090
 1TZ  C2   H20  single    0.930  0.020  1.080
 1TZ  N23  H21  single    0.860  0.020  1.020
 1TZ  C14  H22  single    0.930  0.020  1.080
 1TZ  C15  H23  single    0.930  0.020  1.080
 1TZ  C16  H24  single    0.930  0.020  1.080
 1TZ  C17  H25  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
 1TZ  H1   C18  N24  120.04  3.000
 1TZ  H1   C18  C01  116.51  3.000
 1TZ  N24  C18  C01  123.44  3.000
 1TZ  C08  C01  C02  119.45  3.000
 1TZ  C02  C01  C18  117.34  3.000
 1TZ  C08  C01  C18  123.21  3.000
 1TZ  C04  C02  C03  118.31  3.000
 1TZ  C03  C02  C01  122.13  3.000
 1TZ  C04  C02  C01  119.56  3.000
 1TZ  H4   C03  H3   107.18  3.000
 1TZ  H4   C03  H2   107.18  3.000
 1TZ  H3   C03  H2   107.38  3.000
 1TZ  H4   C03  C02  112.29  3.000
 1TZ  H3   C03  C02  110.37  3.000
 1TZ  H2   C03  C02  112.17  3.000
 1TZ  H5   C04  C05  119.29  3.000
 1TZ  H5   C04  C02  118.90  3.000
 1TZ  C05  C04  C02  121.81  3.000
 1TZ  C07  C05  C06  120.79  3.000
 1TZ  C06  C05  C04  121.30  3.000
 1TZ  C07  C05  C04  117.90  3.000
 1TZ  H8   C06  H7   108.16  3.000
 1TZ  H8   C06  H6   107.47  3.000
 1TZ  H7   C06  H6   107.06  3.000
 1TZ  H8   C06  C05  111.61  3.000
 1TZ  H7   C06  C05  111.43  3.000
 1TZ  H6   C06  C05  110.90  3.000
 1TZ  H9   C07  C08  118.43  3.000
 1TZ  H9   C07  C05  119.02  3.000
 1TZ  C08  C07  C05  122.54  3.000
 1TZ  C09  C08  C07  117.72  3.000
 1TZ  C07  C08  C01  118.73  3.000
 1TZ  C09  C08  C01  123.53  3.000
 1TZ  H12  C09  H11  108.18  3.000
 1TZ  H12  C09  H10  108.29  3.000
 1TZ  H11  C09  H10  106.11  3.000
 1TZ  H12  C09  C08  109.96  3.000
 1TZ  H11  C09  C08  111.87  3.000
 1TZ  H10  C09  C08  112.23  3.000
 1TZ  N01  N24  C18  117.04  3.000
 1TZ  H13  N01  C23  119.47  3.000
 1TZ  H13  N01  N24  119.83  3.000
 1TZ  C23  N01  N24  120.69  3.000
 1TZ  C11  C23  O23  122.56  3.000
 1TZ  O23  C23  N01  123.54  3.000
 1TZ  C11  C23  N01  113.84  3.000
 1TZ  H14  C11  C10  107.53  3.000
 1TZ  H14  C11  N22  107.42  3.000
 1TZ  C10  C11  N22  115.64  3.000
 1TZ  H14  C11  C23  109.44  3.000
 1TZ  C10  C11  C23  108.05  3.000
 1TZ  N22  C11  C23  108.66  3.000
 1TZ  H16  N22  H15  106.41  3.000
 1TZ  H16  N22  C11  109.18  3.000
 1TZ  H15  N22  C11  110.11  3.000
 1TZ  H19  C10  H18  106.34  3.000
 1TZ  H19  C10  C12  109.68  3.000
 1TZ  H18  C10  C12  110.03  3.000
 1TZ  H19  C10  C11  109.13  3.000
 1TZ  H18  C10  C11  108.79  3.000
 1TZ  C12  C10  C11  112.67  3.000
 1TZ  C    C12  C2   105.94  3.000
 1TZ  C2   C12  C10  126.70  3.000
 1TZ  C    C12  C10  127.35  3.000
 1TZ  H20  C2   N23  120.55  3.000
 1TZ  H20  C2   C12  129.19  3.000
 1TZ  N23  C2   C12  110.26  3.000
 1TZ  H21  N23  C13  125.77  3.000
 1TZ  H21  N23  C2   124.87  3.000
 1TZ  C13  N23  C2   109.36  3.000
 1TZ  C    C13  C14  122.19  3.000
 1TZ  C14  C13  N23  130.53  3.000
 1TZ  C    C13  N23  107.28  3.000
 1TZ  H22  C14  C15  121.15  3.000
 1TZ  H22  C14  C13  121.34  3.000
 1TZ  C15  C14  C13  117.51  3.000
 1TZ  H23  C15  C16  119.39  3.000
 1TZ  H23  C15  C14  119.33  3.000
 1TZ  C16  C15  C14  121.28  3.000
 1TZ  H24  C16  C17  119.69  3.000
 1TZ  H24  C16  C15  119.29  3.000
 1TZ  C17  C16  C15  121.02  3.000
 1TZ  H25  C17  C    120.67  3.000
 1TZ  H25  C17  C16  120.27  3.000
 1TZ  C    C17  C16  119.07  3.000
 1TZ  C17  C    C13  118.94  3.000
 1TZ  C13  C    C12  107.17  3.000
 1TZ  C17  C    C12  133.89  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
 1TZ  CONST_01  C05  C07  C08  C01     0.00   0.0  0
 1TZ  CONST_02  C05  C04  C02  C01     0.00   0.0  0
 1TZ  CONST_03  C07  C08  C01  C02     0.00   0.0  0
 1TZ  CONST_04  C07  C05  C04  C02     0.00   0.0  0
 1TZ  CONST_05  C08  C07  C05  C04     0.00   0.0  0
 1TZ  CONST_06  C08  C01  C02  C04     0.00   0.0  0
 1TZ  CONST_07  C16  C17  C    C12   180.00   0.0  0
 1TZ  CONST_08  C14  C13  C    C12   180.00   0.0  0
 1TZ  CONST_09  N23  C13  C    C12     0.00   0.0  0
 1TZ  CONST_10  C13  N23  C2   C12     0.00   0.0  0
 1TZ  CONST_11  C17  C    C12  C2    180.00   0.0  0
 1TZ  CONST_12  C13  C    C12  C2      0.00   0.0  0
 1TZ  CONST_13  C    C13  N23  C2      0.00   0.0  0
 1TZ  CONST_14  C14  C13  N23  C2    180.00   0.0  0
 1TZ  CONST_15  C17  C    C13  N23   180.00   0.0  0
 1TZ  CONST_16  C15  C14  C13  N23   180.00   0.0  0
 1TZ  CONST_17  C    C12  C2   N23     0.00   0.0  0
 1TZ  CONST_18  C16  C17  C    C13     0.00   0.0  0
 1TZ  CONST_19  C16  C15  C14  C13     0.00   0.0  0
 1TZ  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 1TZ  CONST_21  C17  C    C13  C14     0.00   0.0  0
 1TZ  CONST_22  C    C17  C16  C15     0.00   0.0  0
 1TZ  CONST_23  C    C13  C14  C15     0.00   0.0  0
 1TZ  CONST_24  C07  C08  C01  C18   180.00   0.0  0
 1TZ  CONST_25  C04  C02  C01  C18   180.00   0.0  0
 1TZ  CONST_26  C09  C08  C01  C02   180.00   0.0  0
 1TZ  CONST_27  C06  C05  C04  C02   180.00   0.0  0
 1TZ  CONST_28  C08  C01  C02  C03   180.00   0.0  0
 1TZ  CONST_29  C05  C04  C02  C03   180.00   0.0  0
 1TZ  CONST_30  C09  C08  C07  C05   180.00   0.0  0
 1TZ  CONST_31  C08  C07  C05  C06   180.00   0.0  0
 1TZ  CONST_32  C17  C    C12  C10     0.00   0.0  0
 1TZ  CONST_33  C13  C    C12  C10   180.00   0.0  0
 1TZ  CONST_34  N23  C2   C12  C10   180.00   0.0  0
 1TZ  CONST_35  H9   C07  C08  C01   180.00   0.0  0
 1TZ  CONST_36  H5   C04  C02  C01   180.00   0.0  0
 1TZ  CONST_37  H25  C17  C    C12     0.00   0.0  0
 1TZ  CONST_38  H21  N23  C2   C12   180.00   0.0  0
 1TZ  CONST_39  H22  C14  C13  N23     0.00   0.0  0
 1TZ  CONST_40  H23  C15  C14  C13   180.00   0.0  0
 1TZ  CONST_41  H20  C2   N23  C13   180.00   0.0  0
 1TZ  CONST_42  H24  C16  C15  C14   180.00   0.0  0
 1TZ  CONST_43  C11  C23  N01  N24   180.00   0.0  0
 1TZ  CONST_44  O23  C23  N01  N24     0.00   0.0  0
 1TZ  CONST_45  H13  N01  C23  O23   180.00   0.0  0
 1TZ  Var_01    N24  C18  C01  C02  -164.64  30.0  2
 1TZ  Var_02    C    C12  C10  C11    87.05  30.0  2
 1TZ  Var_03    H10  C09  C08  C01   -66.39  30.0  2
 1TZ  Var_04    H2   C03  C02  C01    58.66  30.0  2
 1TZ  Var_05    H6   C06  C05  C04   100.85  30.0  2
 1TZ  Var_06    C23  N01  N24  C18   179.71  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1TZ  chir_01  C11  N22  C23  C10  positiv

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
 1TZ  plan-1  C18  0.020
 1TZ  plan-1  C01  0.020
 1TZ  plan-1  C02  0.020
 1TZ  plan-1  C03  0.020
 1TZ  plan-1  C04  0.020
 1TZ  plan-1  C05  0.020
 1TZ  plan-1  C06  0.020
 1TZ  plan-1  C07  0.020
 1TZ  plan-1  C08  0.020
 1TZ  plan-1  C09  0.020
 1TZ  plan-1  H5   0.020
 1TZ  plan-1  H9   0.020
 1TZ  plan-2  C10  0.020
 1TZ  plan-2  C12  0.020
 1TZ  plan-2  C2   0.020
 1TZ  plan-2  N23  0.020
 1TZ  plan-2  C13  0.020
 1TZ  plan-2  C14  0.020
 1TZ  plan-2  C15  0.020
 1TZ  plan-2  C16  0.020
 1TZ  plan-2  C17  0.020
 1TZ  plan-2  C    0.020
 1TZ  plan-2  H20  0.020
 1TZ  plan-2  H21  0.020
 1TZ  plan-2  H22  0.020
 1TZ  plan-2  H23  0.020
 1TZ  plan-2  H24  0.020
 1TZ  plan-2  H25  0.020
 1TZ  plan-3  N24  0.020
 1TZ  plan-3  N01  0.020
 1TZ  plan-3  C23  0.020
 1TZ  plan-3  O23  0.020
 1TZ  plan-3  C11  0.020
 1TZ  plan-3  H13  0.020
 1TZ  plan-4  C18  0.020
 1TZ  plan-4  C01  0.020
 1TZ  plan-4  N24  0.020
 1TZ  plan-4  N01  0.020
 1TZ  plan-4  H1   0.020

