# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 18:29:36 2021
#   Inital geometry file: a 106 line input string
#   Ligand name: (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4ccccc14
#
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
 ZST  ZST  '(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid'  ligand  41  29  .  2022-07-22  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZST
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
 ZST  C1    C  CR6   0   0.566  76.6237  -4.0254  24.3750
 ZST  O1    O  OC    0  -0.457  76.0439  -3.2040  23.6835
 ZST  C2    C  CR66  0  -0.040  76.1679  -5.3915  24.6094
 ZST  C3    C  CR66  0   0.112  76.9111  -6.2330  25.4451
 ZST  C4    C  CR6   0   0.231  78.1089  -5.6946  26.0464
 ZST  C5    C  CR16  0  -0.271  74.9985  -5.8488  23.9998
 ZST  C6    C  CR16  0  -0.243  74.5756  -7.1422  24.2194
 ZST  C7    C  CR16  0  -0.226  75.3161  -7.9900  25.0471
 ZST  C8    C  CR16  0  -0.329  76.4691  -7.5438  25.6574
 ZST  N1    N  NR6   0  -0.391  77.7990  -3.6997  25.0068
 ZST  N2    N  N     0  -0.221  78.5116  -4.4979  25.8171
 ZST  C9    C  CH2   0  -0.365  78.3409  -2.3713  24.8098
 ZST  C10   C  CR5   0   0.073  77.5262  -1.3255  25.5007
 ZST  C11   C  CR56  0  -0.233  76.1690  -0.0759  27.0769
 ZST  C12   C  CR56  0   0.378  76.6783   0.6346  25.9805
 ZST  C13   C  CR16  0  -0.263  75.3730   0.5396  28.0364
 ZST  C14   C  CR16  0  -0.277  75.0985   1.8827  27.8857
 ZST  C15   C  CR6   0  -0.194  75.6061   2.6025  26.7937
 ZST  C16   C  CR16  0  -0.353  76.3924   1.9909  25.8374
 ZST  N3    N  N     0  -0.399  77.4391  -0.1082  25.1097
 ZST  S1    S  S2    0   0.244  76.6888  -1.7197  26.9835
 ZST  C17   C  CH2   0  -0.710  78.9596  -6.5094  26.9682
 ZST  C18   C  C     0   0.555  78.3232  -6.6740  28.3269
 ZST  O2    O  O     0  -0.424  77.2933  -6.1510  28.6646
 ZST  O3    O  OH1   0  -0.588  79.0523  -7.4550  29.1103
 ZST  C19   C  CT    0   1.054  75.2570   4.0534  26.6864
 ZST  F1    F  F     0  -0.312  75.5944   4.7275  27.7949
 ZST  F2    F  F     0  -0.314  73.9372   4.2308  26.5230
 ZST  F3    F  F     0  -0.300  75.8623   4.6566  25.6607
 ZST  H5    H  HCR6  0   0.272  74.4336  -5.1872  23.3579
 ZST  H6    H  HCR6  0   0.276  73.6713  -7.5031  23.7488
 ZST  H7    H  HCR6  0   0.278  74.9821  -9.0054  25.2130
 ZST  H8    H  HCR6  0   0.265  77.0275  -8.2216  26.2883
 ZST  H91   H  HCH2  0   0.320  79.3513  -2.3744  25.2181
 ZST  H92   H  HCH2  0   0.306  78.4072  -2.1281  23.7498
 ZST  H13   H  HCR6  0   0.287  74.9791  -0.0104  28.8796
 ZST  H14   H  HCR6  0   0.283  74.4836   2.3746  28.6279
 ZST  H16   H  HCR6  0   0.282  76.7924   2.5263  24.9873
 ZST  H171  H  HCH2  0   0.312  79.1868  -7.4913  26.5448
 ZST  H172  H  HCH2  0   0.333  79.9219  -6.0099  27.1032
 ZST  HO3   H  HOH1  0   0.485  78.6411  -7.5303  29.9849

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
 ZST  C1   O1    double    1.220  0.020  1.220
 ZST  C1   C2    aromatic  1.459  0.020  1.459
 ZST  C1   N1    aromatic  1.374  0.020  1.374
 ZST  C2   C3    aromatic  1.399  0.020  1.399
 ZST  C2   C5    aromatic  1.396  0.020  1.396
 ZST  C3   C4    aromatic  1.444  0.020  1.444
 ZST  C3   C8    aromatic  1.399  0.020  1.399
 ZST  C4   N2    aromatic  1.283  0.020  1.283
 ZST  C4   C17   single    1.496  0.020  1.496
 ZST  C5   C6    aromatic  1.378  0.020  1.378
 ZST  C5   H5    single    0.930  0.020  1.080
 ZST  C6   C7    aromatic  1.397  0.020  1.397
 ZST  C6   H6    single    0.930  0.020  1.080
 ZST  C7   C8    aromatic  1.379  0.020  1.379
 ZST  C7   H7    single    0.930  0.020  1.080
 ZST  C8   H8    single    0.930  0.020  1.080
 ZST  N1   N2    aromatic  1.342  0.020  1.342
 ZST  N1   C9    single    1.448  0.020  1.448
 ZST  C9   C10   single    1.495  0.020  1.495
 ZST  C9   H91   single    0.970  0.020  1.090
 ZST  C9   H92   single    0.970  0.020  1.090
 ZST  C10  N3    aromatic  1.281  0.020  1.281
 ZST  C10  S1    aromatic  1.748  0.020  1.748
 ZST  C11  C12   aromatic  1.402  0.020  1.402
 ZST  C11  C13   aromatic  1.390  0.020  1.390
 ZST  C11  S1    aromatic  1.727  0.020  1.727
 ZST  C12  C16   aromatic  1.394  0.020  1.394
 ZST  C12  N3    aromatic  1.374  0.020  1.374
 ZST  C13  C14   aromatic  1.379  0.020  1.379
 ZST  C13  H13   single    0.930  0.020  1.080
 ZST  C14  C15   aromatic  1.403  0.020  1.403
 ZST  C14  H14   single    0.930  0.020  1.080
 ZST  C15  C16   aromatic  1.381  0.020  1.381
 ZST  C15  C19   single    1.496  0.020  1.496
 ZST  C16  H16   single    0.930  0.020  1.080
 ZST  C17  C18   single    1.509  0.020  1.509
 ZST  C17  H171  single    0.970  0.020  1.090
 ZST  C17  H172  single    0.970  0.020  1.090
 ZST  C18  O2    double    1.203  0.020  1.203
 ZST  C18  O3    single    1.325  0.020  1.325
 ZST  O3   HO3   single    0.850  0.020  0.980
 ZST  C19  F1    single    1.340  0.020  1.340
 ZST  C19  F2    single    1.342  0.020  1.342
 ZST  C19  F3    single    1.335  0.020  1.335

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
 ZST  N1    C1   C2    114.55  3.000
 ZST  N1    C1   O1    120.50  3.000
 ZST  C2    C1   O1    124.95  3.000
 ZST  C5    C2   C3    120.58  3.000
 ZST  C5    C2   C1    119.88  3.000
 ZST  C3    C2   C1    119.54  3.000
 ZST  C8    C3   C4    123.22  3.000
 ZST  C8    C3   C2    119.08  3.000
 ZST  C4    C3   C2    117.70  3.000
 ZST  C17   C4   N2    116.08  3.000
 ZST  C17   C4   C3    121.68  3.000
 ZST  N2    C4   C3    122.24  3.000
 ZST  H5    C5   C6    120.56  3.000
 ZST  H5    C5   C2    119.78  3.000
 ZST  C6    C5   C2    119.66  3.000
 ZST  H6    C6   C7    119.90  3.000
 ZST  H6    C6   C5    120.02  3.000
 ZST  C7    C6   C5    120.08  3.000
 ZST  H7    C7   C8    119.61  3.000
 ZST  H7    C7   C6    119.79  3.000
 ZST  C8    C7   C6    120.60  3.000
 ZST  H8    C8   C7    119.16  3.000
 ZST  H8    C8   C3    120.83  3.000
 ZST  C7    C8   C3    120.00  3.000
 ZST  C9    N1   N2    115.40  3.000
 ZST  C9    N1   C1    118.37  3.000
 ZST  N2    N1   C1    126.22  3.000
 ZST  N1    N2   C4    119.72  3.000
 ZST  H92   C9   H91   107.98  3.000
 ZST  H92   C9   C10   109.06  3.000
 ZST  H91   C9   C10   109.52  3.000
 ZST  H92   C9   N1    111.09  3.000
 ZST  H91   C9   N1    107.06  3.000
 ZST  C10   C9   N1    112.02  3.000
 ZST  S1    C10  N3    116.14  3.000
 ZST  S1    C10  C9    119.69  3.000
 ZST  N3    C10  C9    124.09  3.000
 ZST  S1    C11  C13   129.14  3.000
 ZST  S1    C11  C12   109.31  3.000
 ZST  C13   C11  C12   121.55  3.000
 ZST  N3    C12  C16   125.07  3.000
 ZST  N3    C12  C11   115.00  3.000
 ZST  C16   C12  C11   119.93  3.000
 ZST  H13   C13  C14   120.54  3.000
 ZST  H13   C13  C11   121.45  3.000
 ZST  C14   C13  C11   118.01  3.000
 ZST  H14   C14  C15   120.42  3.000
 ZST  H14   C14  C13   118.74  3.000
 ZST  C15   C14  C13   120.84  3.000
 ZST  C19   C15  C16   120.85  3.000
 ZST  C19   C15  C14   117.96  3.000
 ZST  C16   C15  C14   121.19  3.000
 ZST  H16   C16  C15   122.40  3.000
 ZST  H16   C16  C12   119.12  3.000
 ZST  C15   C16  C12   118.48  3.000
 ZST  C12   N3   C10   110.96  3.000
 ZST  C11   S1   C10    88.59  3.000
 ZST  H172  C17  H171  105.98  3.000
 ZST  H172  C17  C18   108.06  3.000
 ZST  H171  C17  C18   109.77  3.000
 ZST  H172  C17  C4    109.15  3.000
 ZST  H171  C17  C4    111.64  3.000
 ZST  C18   C17  C4    111.99  3.000
 ZST  O3    C18  O2    124.14  3.000
 ZST  O3    C18  C17   111.38  3.000
 ZST  O2    C18  C17   124.47  3.000
 ZST  HO3   O3   C18   110.23  3.000
 ZST  F3    C19  F2    107.02  3.000
 ZST  F3    C19  F1    107.09  3.000
 ZST  F2    C19  F1    106.37  3.000
 ZST  F3    C19  C15   112.79  3.000
 ZST  F2    C19  C15   111.50  3.000
 ZST  F1    C19  C15   111.69  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
 ZST  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 ZST  CONST_02  C8   C3   C2   C1    180.00   0.0  0
 ZST  CONST_03  C6   C5   C2   C1    180.00   0.0  0
 ZST  CONST_04  C4   N2   N1   C1      0.00   0.0  0
 ZST  CONST_05  N2   N1   C1   C2      0.00   0.0  0
 ZST  CONST_06  N2   C4   C3   C2      0.00   0.0  0
 ZST  CONST_07  C7   C8   C3   C2      0.00   0.0  0
 ZST  CONST_08  C7   C6   C5   C2      0.00   0.0  0
 ZST  CONST_09  N1   C1   C2   C3      0.00   0.0  0
 ZST  CONST_10  C6   C5   C2   C3      0.00   0.0  0
 ZST  CONST_11  N1   N2   C4   C3      0.00   0.0  0
 ZST  CONST_12  C6   C7   C8   C3      0.00   0.0  0
 ZST  CONST_13  C5   C2   C3   C4    180.00   0.0  0
 ZST  CONST_14  C7   C8   C3   C4    180.00   0.0  0
 ZST  CONST_15  N1   C1   C2   C5    180.00   0.0  0
 ZST  CONST_16  C8   C3   C2   C5      0.00   0.0  0
 ZST  CONST_17  C8   C7   C6   C5      0.00   0.0  0
 ZST  CONST_18  N2   C4   C3   C8    180.00   0.0  0
 ZST  CONST_19  C11  C12  N3   C10     0.00   0.0  0
 ZST  CONST_20  C16  C12  N3   C10   180.00   0.0  0
 ZST  CONST_21  C12  C11  S1   C10     0.00   0.0  0
 ZST  CONST_22  C13  C11  S1   C10   180.00   0.0  0
 ZST  CONST_23  C15  C16  C12  C11     0.00   0.0  0
 ZST  CONST_24  C15  C14  C13  C11     0.00   0.0  0
 ZST  CONST_25  N3   C10  S1   C11     0.00   0.0  0
 ZST  CONST_26  C14  C13  C11  C12     0.00   0.0  0
 ZST  CONST_27  C14  C15  C16  C12     0.00   0.0  0
 ZST  CONST_28  S1   C10  N3   C12     0.00   0.0  0
 ZST  CONST_29  C16  C12  C11  C13     0.00   0.0  0
 ZST  CONST_30  N3   C12  C11  C13   180.00   0.0  0
 ZST  CONST_31  C16  C15  C14  C13     0.00   0.0  0
 ZST  CONST_32  S1   C11  C13  C14   180.00   0.0  0
 ZST  CONST_33  N3   C12  C16  C15   180.00   0.0  0
 ZST  CONST_34  S1   C11  C12  C16   180.00   0.0  0
 ZST  CONST_35  S1   C11  C12  N3      0.00   0.0  0
 ZST  CONST_36  C3   C2   C1   O1    180.00   0.0  0
 ZST  CONST_37  C5   C2   C1   O1      0.00   0.0  0
 ZST  CONST_38  N2   N1   C1   O1    180.00   0.0  0
 ZST  CONST_39  C9   N1   C1   C2    180.00   0.0  0
 ZST  CONST_40  C17  C4   C3   C2    180.00   0.0  0
 ZST  CONST_41  C9   N1   N2   C4    180.00   0.0  0
 ZST  CONST_42  C17  C4   C3   C8      0.00   0.0  0
 ZST  CONST_43  C17  C4   N2   N1    180.00   0.0  0
 ZST  CONST_44  C12  N3   C10  C9    180.00   0.0  0
 ZST  CONST_45  C11  S1   C10  C9    180.00   0.0  0
 ZST  CONST_46  C19  C15  C16  C12   180.00   0.0  0
 ZST  CONST_47  C19  C15  C14  C13   180.00   0.0  0
 ZST  CONST_48  H5   C5   C2   C1      0.00   0.0  0
 ZST  CONST_49  H8   C8   C3   C2    180.00   0.0  0
 ZST  CONST_50  H6   C6   C5   C2    180.00   0.0  0
 ZST  CONST_51  H7   C7   C8   C3    180.00   0.0  0
 ZST  CONST_52  H16  C16  C12  C11   180.00   0.0  0
 ZST  CONST_53  H14  C14  C13  C11   180.00   0.0  0
 ZST  CONST_54  H13  C13  C11  C12   180.00   0.0  0
 ZST  CONST_55  C9   N1   C1   O1      0.00   0.0  0
 ZST  CONST_56  HO3  O3   C18  C17   180.00   0.0  0
 ZST  Var_01    C10  C9   N1   C1     70.97  30.0  2
 ZST  Var_02    N3   C10  C9   N1   -151.90  30.0  2
 ZST  Var_03    C18  C17  C4   C3    -74.40  30.0  2
 ZST  Var_04    F1   C19  C15  C14    55.24  30.0  2
 ZST  Var_05    O2   C18  C17  C4     -4.14  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
 ZST  plan-1  C9   0.020
 ZST  plan-1  C10  0.020
 ZST  plan-1  C11  0.020
 ZST  plan-1  C12  0.020
 ZST  plan-1  C13  0.020
 ZST  plan-1  C14  0.020
 ZST  plan-1  C15  0.020
 ZST  plan-1  C16  0.020
 ZST  plan-1  N3   0.020
 ZST  plan-1  S1   0.020
 ZST  plan-1  C19  0.020
 ZST  plan-1  H13  0.020
 ZST  plan-1  H14  0.020
 ZST  plan-1  H16  0.020
 ZST  plan-2  C1   0.020
 ZST  plan-2  O1   0.020
 ZST  plan-2  C2   0.020
 ZST  plan-2  C3   0.020
 ZST  plan-2  C4   0.020
 ZST  plan-2  C5   0.020
 ZST  plan-2  C6   0.020
 ZST  plan-2  C7   0.020
 ZST  plan-2  C8   0.020
 ZST  plan-2  N1   0.020
 ZST  plan-2  N2   0.020
 ZST  plan-2  C9   0.020
 ZST  plan-2  C17  0.020
 ZST  plan-2  H5   0.020
 ZST  plan-2  H6   0.020
 ZST  plan-2  H7   0.020
 ZST  plan-2  H8   0.020
 ZST  plan-3  C17  0.020
 ZST  plan-3  C18  0.020
 ZST  plan-3  O2   0.020
 ZST  plan-3  O3   0.020
 ZST  plan-3  HO3  0.020

