# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 20:23:56 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)=O
#
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
 34J  34J  '(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid'  ligand  44  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_34J
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
 34J  C10   C   CR5    0   0.302   0.0108  -1.4972   0.4636
 34J  C13   C   CR6    0   0.057  -3.0704   0.2856   0.4557
 34J  C15   C   CR16   0  -0.195  -4.8949   1.8512   0.7019
 34J  C20   C   CR16   0  -0.264  -3.9459  -0.6002  -0.1683
 34J  C21   C   CR15   0  -0.606  -0.7029   0.6811   1.2141
 34J  C26   C   C1     0  -0.360   4.0529   0.6753  -0.3298
 34J  C02   C   C      0   0.348   4.0270   1.8098   1.8490
 34J  C03   C   C1     0  -0.344   4.2138   0.5270   2.4156
 34J  C04   C   C1     0  -0.267   4.2994  -0.6026   1.6489
 34J  C05   C   C      0   0.146   4.2149  -0.5574   0.2473
 34J  C06   C   CH2    0  -0.542   4.2172  -1.8069  -0.5837
 34J  C07   C   CH1    0  -0.213   2.7931  -2.2708  -0.9094
 34J  N08   N   NH1    0  -0.459   2.0875  -2.5128   0.3404
 34J  N09   N   NH1    0  -0.505   0.7159  -2.6198   0.2090
 34J  N11   N   N      0  -0.480  -1.2493  -1.3280   0.2157
 34J  C12   C   CR5    0   0.376  -1.6654  -0.0906   0.6427
 34J  C14   C   CR16   0  -0.333  -3.5677   1.5168   0.8875
 34J  C16   C   CR6    0  -0.024  -5.7606   0.9618   0.0796
 34J  C18   C   CR6    0   0.028  -5.2773  -0.2660  -0.3540
 34J  S22   S   S2     0   0.210   0.8118  -0.1493   1.2233
 34J  C23   C   C      0   0.417   2.7752  -3.4615  -1.9002
 34J  O24   O   OC    -1  -0.603   3.4466  -3.3166  -2.9380
 34J  O25   O   O      0  -0.601   2.0755  -4.4468  -1.5889
 34J  C27   C   C      0   0.215   3.9606   1.8501   0.4350
 34J  N28   N   N      0   0.340   3.7944   3.0772  -0.2726
 34J  O29   O   O      0  -0.433   3.6896   4.1174   0.3584
 34J  O30   O   O      0  -0.409   3.7593   3.0596  -1.4868
 34J  H151  H   HCR6   0   0.290  -5.2649   2.8082   1.0429
 34J  H201  H   HCR6   0   0.281  -3.5849  -1.5588  -0.5138
 34J  H211  H   HCR5   0   0.293  -0.7873   1.6772   1.6188
 34J  H011  H   HNH2   0   0.410   3.8766   3.8010   2.3378
 34J  H012  H   HNH2   0   0.404   4.0579   2.7169   3.6645
 34J  H041  H   H      0   0.256   4.4396  -1.5564   2.1431
 34J  H062  H   HCH2   0   0.255   4.7417  -1.6397  -1.5240
 34J  H061  H   HCH2   0   0.246   4.7543  -2.6041  -0.0603
 34J  H1    H   HCH1   0   0.249   2.2851  -1.4319  -1.4017
 34J  H2    H   HNH1   0   0.363   2.4286  -3.3559   0.7844
 34J  H091  H   HNH1   0   0.382   0.3537  -3.2678  -0.4810
 34J  H141  H   HCR6   0   0.264  -2.9212   2.2315   1.3786
 34J  CL17  CL  CL     0  -0.098  -7.4124   1.3929  -0.1418
 34J  CL19  CL  CL     0  -0.099  -6.3251  -1.3943  -1.1291
 34J  H261  H   H      0   0.276   3.9859   0.7499  -1.4065
 34J  N01   N   NH2    0  -0.843   3.9230   2.8599   2.6791
 34J  H031  H   H      0   0.271   4.2793   0.4521   3.4942

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
 34J  N01  C02   single    1.343  0.020  1.343
 34J  C03  C02   aromatic  1.415  0.020  1.415
 34J  C03  C04   aromatic  1.368  0.020  1.368
 34J  C02  C27   aromatic  1.416  0.020  1.416
 34J  C04  C05   aromatic  1.405  0.020  1.405
 34J  O29  N28   double    1.221  0.020  1.221
 34J  C27  N28   single    1.426  0.020  1.426
 34J  C27  C26   aromatic  1.405  0.020  1.405
 34J  N28  O30   double    1.215  0.020  1.215
 34J  C05  C26   aromatic  1.371  0.020  1.371
 34J  C05  C06   single    1.501  0.020  1.501
 34J  C06  C07   single    1.533  0.020  1.533
 34J  O25  C23   deloc     1.248  0.020  1.248
 34J  C23  C07   single    1.549  0.020  1.549
 34J  C23  O24   deloc     1.244  0.020  1.244
 34J  C07  N08   single    1.456  0.020  1.456
 34J  N08  N09   single    1.382  0.020  1.382
 34J  N09  C10   single    1.350  0.020  1.350
 34J  C10  N11   aromatic  1.295  0.020  1.295
 34J  C10  S22   aromatic  1.742  0.020  1.742
 34J  N11  C12   aromatic  1.374  0.020  1.374
 34J  C14  C15   aromatic  1.381  0.020  1.381
 34J  C14  C13   aromatic  1.396  0.020  1.396
 34J  S22  C21   aromatic  1.727  0.020  1.727
 34J  C12  C13   single    1.466  0.020  1.466
 34J  C12  C21   aromatic  1.360  0.020  1.360
 34J  C15  C16   aromatic  1.388  0.020  1.388
 34J  C13  C20   aromatic  1.393  0.020  1.393
 34J  C16  CL17  single    1.721  0.020  1.721
 34J  C16  C18   aromatic  1.389  0.020  1.389
 34J  C20  C18   aromatic  1.385  0.020  1.385
 34J  C18  CL19  single    1.724  0.020  1.724
 34J  C15  H151  single    0.930  0.020  1.080
 34J  C20  H201  single    0.930  0.020  1.080
 34J  C21  H211  single    0.930  0.020  1.080
 34J  C26  H261  single    0.930  0.020  1.080
 34J  N01  H011  single    0.860  0.020  1.020
 34J  N01  H012  single    0.860  0.020  1.020
 34J  C03  H031  single    0.930  0.020  1.080
 34J  C04  H041  single    0.930  0.020  1.080
 34J  C06  H062  single    0.970  0.020  1.090
 34J  C06  H061  single    0.970  0.020  1.090
 34J  C07  H1    single    0.970  0.020  1.090
 34J  N08  H2    single    0.890  0.020  1.040
 34J  N09  H091  single    0.890  0.020  1.040
 34J  C14  H141  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
 34J  S22   C10  N11   115.44  3.000
 34J  S22   C10  N09   119.04  3.000
 34J  N11   C10  N09   125.50  3.000
 34J  C14   C13  C12   121.87  3.000
 34J  C12   C13  C20   119.74  3.000
 34J  C14   C13  C20   118.38  3.000
 34J  H151  C15  C16   119.67  3.000
 34J  H151  C15  C14   120.04  3.000
 34J  C16   C15  C14   120.29  3.000
 34J  H201  C20  C18   119.48  3.000
 34J  H201  C20  C13   119.81  3.000
 34J  C18   C20  C13   120.71  3.000
 34J  H211  C21  S22   120.70  3.000
 34J  H211  C21  C12   128.80  3.000
 34J  S22   C21  C12   110.50  3.000
 34J  H261  C26  C27   118.70  3.000
 34J  H261  C26  C05   119.25  3.000
 34J  C27   C26  C05   122.05  3.000
 34J  C27   C02  C03   115.59  3.000
 34J  C27   C02  N01   126.26  3.000
 34J  C03   C02  N01   118.15  3.000
 34J  H031  C03  C04   119.81  3.000
 34J  H031  C03  C02   118.00  3.000
 34J  C04   C03  C02   122.18  3.000
 34J  H041  C04  C05   119.42  3.000
 34J  H041  C04  C03   118.66  3.000
 34J  C05   C04  C03   121.93  3.000
 34J  C06   C05  C04   121.71  3.000
 34J  C06   C05  C26   121.05  3.000
 34J  C04   C05  C26   117.13  3.000
 34J  H061  C06  H062  106.75  3.000
 34J  H061  C06  C07   109.70  3.000
 34J  H062  C06  C07   108.08  3.000
 34J  H061  C06  C05   110.02  3.000
 34J  H062  C06  C05   110.54  3.000
 34J  C07   C06  C05   111.61  3.000
 34J  H1    C07  C23   107.18  3.000
 34J  H1    C07  N08   106.73  3.000
 34J  C23   C07  N08   114.57  3.000
 34J  H1    C07  C06   107.10  3.000
 34J  N08   C07  C06   108.56  3.000
 34J  C23   C07  C06   112.29  3.000
 34J  H2    N08  N09   108.16  3.000
 34J  H2    N08  C07   110.60  3.000
 34J  N09   N08  C07   114.35  3.000
 34J  H091  N09  N08   117.97  3.000
 34J  H091  N09  C10   118.26  3.000
 34J  N08   N09  C10   115.85  3.000
 34J  C12   N11  C10   110.67  3.000
 34J  N11   C12  C21   115.31  3.000
 34J  C21   C12  C13   125.89  3.000
 34J  N11   C12  C13   118.80  3.000
 34J  H141  C14  C15   118.39  3.000
 34J  H141  C14  C13   120.67  3.000
 34J  C15   C14  C13   120.94  3.000
 34J  C18   C16  CL17  121.01  3.000
 34J  C18   C16  C15   119.29  3.000
 34J  CL17  C16  C15   119.70  3.000
 34J  C16   C18  CL19  120.50  3.000
 34J  CL19  C18  C20   119.12  3.000
 34J  C16   C18  C20   120.39  3.000
 34J  C21   S22  C10    88.07  3.000
 34J  O25   C23  O24   127.05  3.000
 34J  O24   C23  C07   115.95  3.000
 34J  O25   C23  C07   116.99  3.000
 34J  N28   C27  C02   121.69  3.000
 34J  N28   C27  C26   117.20  3.000
 34J  C02   C27  C26   121.11  3.000
 34J  O30   N28  O29   121.76  3.000
 34J  O30   N28  C27   119.13  3.000
 34J  O29   N28  C27   119.11  3.000
 34J  H012  N01  H011  118.29  3.000
 34J  H012  N01  C02   118.98  3.000
 34J  H011  N01  C02   121.84  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
 34J  CONST_01  C13   C12  N11  C10   180.00   0.0  0
 34J  CONST_02  C21   C12  N11  C10     0.00   0.0  0
 34J  CONST_03  C12   C21  S22  C10     0.00   0.0  0
 34J  CONST_04  C16   C15  C14  C13     0.00   0.0  0
 34J  CONST_05  S22   C21  C12  C13   180.00   0.0  0
 34J  CONST_06  C16   C18  C20  C13     0.00   0.0  0
 34J  CONST_07  C12   C13  C14  C15   180.00   0.0  0
 34J  CONST_08  C20   C13  C14  C15     0.00   0.0  0
 34J  CONST_09  C20   C18  C16  C15     0.00   0.0  0
 34J  CONST_10  N11   C12  C13  C20     0.00   0.0  0
 34J  CONST_11  C21   C12  C13  C20   180.00   0.0  0
 34J  CONST_12  N11   C10  S22  C21     0.00   0.0  0
 34J  CONST_13  C14   C13  C12  C21     0.00   0.0  0
 34J  CONST_14  C03   C02  C27  C26     0.00   0.0  0
 34J  CONST_15  C03   C04  C05  C26     0.00   0.0  0
 34J  CONST_16  C05   C04  C03  C02     0.00   0.0  0
 34J  CONST_17  C05   C26  C27  C02     0.00   0.0  0
 34J  CONST_18  C27   C02  C03  C04     0.00   0.0  0
 34J  CONST_19  C27   C26  C05  C04     0.00   0.0  0
 34J  CONST_20  C14   C13  C12  N11   180.00   0.0  0
 34J  CONST_21  S22   C21  C12  N11     0.00   0.0  0
 34J  CONST_22  S22   C10  N11  C12     0.00   0.0  0
 34J  CONST_23  C18   C20  C13  C12   180.00   0.0  0
 34J  CONST_24  C18   C16  C15  C14     0.00   0.0  0
 34J  CONST_25  C18   C20  C13  C14     0.00   0.0  0
 34J  CONST_26  CL19  C18  C20  C13   180.00   0.0  0
 34J  CONST_27  CL19  C18  C16  C15   180.00   0.0  0
 34J  CONST_28  CL17  C16  C18  C20   180.00   0.0  0
 34J  CONST_29  N09   C10  S22  C21   180.00   0.0  0
 34J  CONST_30  N01   C02  C27  C26   180.00   0.0  0
 34J  CONST_31  C14   C15  C16  CL17  180.00   0.0  0
 34J  CONST_32  C04   C03  C02  N01   180.00   0.0  0
 34J  CONST_33  N28   C27  C02  C03   180.00   0.0  0
 34J  CONST_34  C06   C05  C04  C03   180.00   0.0  0
 34J  CONST_35  N28   C27  C26  C05   180.00   0.0  0
 34J  CONST_36  C27   C26  C05  C06   180.00   0.0  0
 34J  CONST_37  C12   N11  C10  N09   180.00   0.0  0
 34J  CONST_38  H211  C21  S22  C10   180.00   0.0  0
 34J  CONST_39  H151  C15  C14  C13   180.00   0.0  0
 34J  CONST_40  H141  C14  C13  C20   180.00   0.0  0
 34J  CONST_41  H041  C04  C05  C26   180.00   0.0  0
 34J  CONST_42  H261  C26  C27  C02   180.00   0.0  0
 34J  CONST_43  H031  C03  C04  C05   180.00   0.0  0
 34J  CONST_44  H201  C20  C13  C12     0.00   0.0  0
 34J  CONST_45  O29   N28  C27  C26   180.00   0.0  0
 34J  CONST_46  O30   N28  C27  C26     0.00   0.0  0
 34J  CONST_47  O29   N28  C27  C02     0.00   0.0  0
 34J  CONST_48  O30   N28  C27  C02   180.00   0.0  0
 34J  CONST_49  N11   C10  N09  N08   180.00   0.0  0
 34J  CONST_50  S22   C10  N09  N08     0.00   0.0  0
 34J  CONST_51  H011  N01  C02  C03   180.00   0.0  0
 34J  CONST_52  H012  N01  C02  C03     0.00   0.0  0
 34J  Var_01    C07   C06  C05  C26   -81.55  30.0  2

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
 34J  chir_01  C07  C06  C23  N08  negativ

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
 34J  plan-1  C10   0.020
 34J  plan-1  C13   0.020
 34J  plan-1  C21   0.020
 34J  plan-1  N09   0.020
 34J  plan-1  N11   0.020
 34J  plan-1  C12   0.020
 34J  plan-1  S22   0.020
 34J  plan-1  H211  0.020
 34J  plan-2  C26   0.020
 34J  plan-2  C02   0.020
 34J  plan-2  C03   0.020
 34J  plan-2  C04   0.020
 34J  plan-2  C05   0.020
 34J  plan-2  C06   0.020
 34J  plan-2  C27   0.020
 34J  plan-2  N28   0.020
 34J  plan-2  H041  0.020
 34J  plan-2  H261  0.020
 34J  plan-2  N01   0.020
 34J  plan-2  H031  0.020
 34J  plan-3  C13   0.020
 34J  plan-3  C15   0.020
 34J  plan-3  C20   0.020
 34J  plan-3  C12   0.020
 34J  plan-3  C14   0.020
 34J  plan-3  C16   0.020
 34J  plan-3  C18   0.020
 34J  plan-3  H151  0.020
 34J  plan-3  H201  0.020
 34J  plan-3  H141  0.020
 34J  plan-3  CL17  0.020
 34J  plan-3  CL19  0.020
 34J  plan-4  C10   0.020
 34J  plan-4  N08   0.020
 34J  plan-4  N09   0.020
 34J  plan-4  H091  0.020
 34J  plan-5  C27   0.020
 34J  plan-5  N28   0.020
 34J  plan-5  O29   0.020
 34J  plan-5  O30   0.020
 34J  plan-6  C02   0.020
 34J  plan-6  H011  0.020
 34J  plan-6  H012  0.020
 34J  plan-6  N01   0.020
 34J  plan-7  C07   0.020
 34J  plan-7  C23   0.020
 34J  plan-7  O24   0.020
 34J  plan-7  O25   0.020

