# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 08:23:12 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c4cccc(C)c24)n1
#
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
 ZL5  ZL5  "3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole"
  ligand  42  28  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZL5
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
 ZL5  C01   C  CH3   0  -0.758  167.3521  162.0635  110.9251
 ZL5  C02   C  CR6   0   0.092  168.4109  161.6151  111.8885
 ZL5  C03   C  CR16  0  -0.329  169.7388  161.9100  111.6551
 ZL5  C04   C  CR16  0  -0.249  170.7821  161.5111  112.5115
 ZL5  C05   C  CR16  0  -0.356  170.5225  160.8116  113.6630
 ZL5  C06   C  CR56  0  -0.118  169.1857  160.5084  113.9549
 ZL5  C07   C  CR5   0   0.252  168.5186  159.8120  115.0044
 ZL5  C08   C  CR6   0  -0.135  169.0595  159.1513  116.1959
 ZL5  C09   C  CR16  0  -0.314  168.5740  157.9053  116.5956
 ZL5  C10   C  CR6   0  -0.194  169.0561  157.2843  117.7360
 ZL5  C11   C  CT    0   1.056  168.5279  155.9572  118.1820
 ZL5  C15   C  CR16  0  -0.253  170.0469  157.8958  118.4998
 ZL5  C16   C  CR16  0  -0.390  170.5351  159.1339  118.1291
 ZL5  C17   C  CR6   0   0.529  170.0252  159.7421  116.9981
 ZL5  C22   C  CR5   0   0.391  164.9924  161.6958  113.9176
 ZL5  C28   C  CR56  0   0.426  168.1574  160.8843  113.0687
 ZL5  F12   F  F     0  -0.300  167.6188  155.4568  117.3413
 ZL5  F13   F  F     0  -0.313  167.9466  156.0385  119.3875
 ZL5  F14   F  F     0  -0.313  169.5049  155.0467  118.2972
 ZL5  F18   F  F     0  -0.293  170.4692  160.9623  116.6817
 ZL5  N19   N  N     0  -0.253  167.2319  159.7578  114.7630
 ZL5  N20   N  NR5   0  -0.408  167.0076  160.3797  113.6066
 ZL5  N23   N  N     0  -0.326  165.4658  162.9487  113.9106
 ZL5  N24   N  N     0  -0.059  164.6541  163.6467  114.6370
 ZL5  N25   N  NR5   0  -0.078  163.7331  162.8302  115.0551
 ZL5  N27   N  N     0  -0.260  163.8957  161.5998  114.6397
 ZL5  H011  H  HCH3  0   0.253  166.8445  161.2213  110.4524
 ZL5  H013  H  HCH3  0   0.252  166.5931  162.6810  111.4070
 ZL5  H012  H  HCH3  0   0.266  167.7980  162.6587  110.1299
 ZL5  H031  H  HCR6  0   0.254  169.9897  162.4733  110.7641
 ZL5  H041  H  HCR6  0   0.255  171.8009  161.7652  112.2504
 ZL5  H051  H  HCR6  0   0.252  171.3287  160.4979  114.3109
 ZL5  H091  H  HCR6  0   0.278  167.8154  157.4359  115.9845
 ZL5  H151  H  HCR6  0   0.288  170.4412  157.4196  119.3881
 ZL5  H161  H  HCR6  0   0.293  171.2920  159.6332  118.7190
 ZL5  H212  H  HCH2  0   0.309  165.5794  160.6910  112.1304
 ZL5  H211  H  HCH2  0   0.315  165.0927  159.6350  113.4370
 ZL5  H261  H  HCH3  0   0.282  162.0516  162.3822  116.1596
 ZL5  H263  H  HCH3  0   0.283  163.0270  163.7207  116.7988
 ZL5  H262  H  HCH3  0   0.282  162.0123  163.9658  115.3587
 ZL5  C21   C  CH2   0  -0.404  165.6314  160.5524  113.2072
 ZL5  C26   C  CH3   0  -0.503  162.6357  163.2571  115.8976

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
 ZL5  C01  C02   single    1.500  0.020  1.500
 ZL5  C03  C02   aromatic  1.380  0.020  1.380
 ZL5  C03  C04   aromatic  1.408  0.020  1.408
 ZL5  C02  C28   aromatic  1.411  0.020  1.411
 ZL5  C04  C05   aromatic  1.372  0.020  1.372
 ZL5  C28  N20   aromatic  1.366  0.020  1.366
 ZL5  C28  C06   aromatic  1.409  0.020  1.409
 ZL5  C21  N20   single    1.443  0.020  1.443
 ZL5  C21  C22   single    1.490  0.020  1.490
 ZL5  C05  C06   aromatic  1.401  0.020  1.401
 ZL5  N20  N19   aromatic  1.332  0.020  1.332
 ZL5  C06  C07   aromatic  1.425  0.020  1.425
 ZL5  C22  N27   aromatic  1.317  0.020  1.317
 ZL5  C22  N23   aromatic  1.339  0.020  1.339
 ZL5  N27  N25   aromatic  1.309  0.020  1.309
 ZL5  N19  C07   aromatic  1.310  0.020  1.310
 ZL5  C07  C08   single    1.466  0.020  1.466
 ZL5  N23  N24   aromatic  1.294  0.020  1.294
 ZL5  N25  N24   aromatic  1.300  0.020  1.300
 ZL5  N25  C26   single    1.448  0.020  1.448
 ZL5  C08  C09   aromatic  1.396  0.020  1.396
 ZL5  C08  C17   aromatic  1.387  0.020  1.387
 ZL5  F18  C17   single    1.336  0.020  1.336
 ZL5  C09  C10   aromatic  1.385  0.020  1.385
 ZL5  C17  C16   aromatic  1.382  0.020  1.382
 ZL5  F12  C11   single    1.335  0.020  1.335
 ZL5  C10  C11   single    1.496  0.020  1.496
 ZL5  C10  C15   aromatic  1.393  0.020  1.393
 ZL5  C16  C15   aromatic  1.382  0.020  1.382
 ZL5  C11  F14   single    1.340  0.020  1.340
 ZL5  C11  F13   single    1.341  0.020  1.341
 ZL5  C01  H011  single    0.970  0.020  1.090
 ZL5  C01  H013  single    0.970  0.020  1.090
 ZL5  C01  H012  single    0.970  0.020  1.090
 ZL5  C03  H031  single    0.930  0.020  1.080
 ZL5  C04  H041  single    0.930  0.020  1.080
 ZL5  C05  H051  single    0.930  0.020  1.080
 ZL5  C09  H091  single    0.930  0.020  1.080
 ZL5  C15  H151  single    0.930  0.020  1.080
 ZL5  C16  H161  single    0.930  0.020  1.080
 ZL5  C21  H212  single    0.970  0.020  1.090
 ZL5  C21  H211  single    0.970  0.020  1.090
 ZL5  C26  H261  single    0.970  0.020  1.090
 ZL5  C26  H263  single    0.970  0.020  1.090
 ZL5  C26  H262  single    0.970  0.020  1.090

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
 ZL5  H012  C01  H013  107.36  3.000
 ZL5  H012  C01  H011  107.22  3.000
 ZL5  H013  C01  H011  107.74  3.000
 ZL5  H012  C01  C02   110.08  3.000
 ZL5  H013  C01  C02   112.13  3.000
 ZL5  H011  C01  C02   112.07  3.000
 ZL5  C28   C02  C03   115.15  3.000
 ZL5  C28   C02  C01   124.41  3.000
 ZL5  C03   C02  C01   120.44  3.000
 ZL5  H031  C03  C04   118.43  3.000
 ZL5  H031  C03  C02   118.22  3.000
 ZL5  C04   C03  C02   123.35  3.000
 ZL5  H041  C04  C05   120.03  3.000
 ZL5  H041  C04  C03   118.98  3.000
 ZL5  C05   C04  C03   120.99  3.000
 ZL5  H051  C05  C06   121.59  3.000
 ZL5  H051  C05  C04   120.66  3.000
 ZL5  C06   C05  C04   117.75  3.000
 ZL5  C28   C06  C07   104.59  3.000
 ZL5  C07   C06  C05   134.87  3.000
 ZL5  C28   C06  C05   120.50  3.000
 ZL5  N19   C07  C08   119.57  3.000
 ZL5  C08   C07  C06   130.24  3.000
 ZL5  N19   C07  C06   110.13  3.000
 ZL5  C17   C08  C09   117.17  3.000
 ZL5  C17   C08  C07   122.34  3.000
 ZL5  C09   C08  C07   120.45  3.000
 ZL5  H091  C09  C10   120.99  3.000
 ZL5  H091  C09  C08   118.01  3.000
 ZL5  C10   C09  C08   121.00  3.000
 ZL5  C15   C10  C11   118.50  3.000
 ZL5  C15   C10  C09   120.16  3.000
 ZL5  C11   C10  C09   121.34  3.000
 ZL5  F14   C11  F13   106.25  3.000
 ZL5  F13   C11  F12   107.07  3.000
 ZL5  F14   C11  F12   107.20  3.000
 ZL5  F13   C11  C10   111.54  3.000
 ZL5  F14   C11  C10   111.76  3.000
 ZL5  F12   C11  C10   112.64  3.000
 ZL5  H151  C15  C16   119.07  3.000
 ZL5  H151  C15  C10   121.08  3.000
 ZL5  C16   C15  C10   119.85  3.000
 ZL5  H161  C16  C17   120.09  3.000
 ZL5  H161  C16  C15   120.97  3.000
 ZL5  C17   C16  C15   118.93  3.000
 ZL5  F18   C17  C16   118.24  3.000
 ZL5  C16   C17  C08   122.87  3.000
 ZL5  F18   C17  C08   118.89  3.000
 ZL5  N27   C22  N23   111.44  3.000
 ZL5  N23   C22  C21   124.31  3.000
 ZL5  N27   C22  C21   124.25  3.000
 ZL5  N20   C28  C06   105.56  3.000
 ZL5  C06   C28  C02   122.23  3.000
 ZL5  N20   C28  C02   132.21  3.000
 ZL5  N20   N19  C07   107.82  3.000
 ZL5  N19   N20  C28   111.87  3.000
 ZL5  N19   N20  C21   117.17  3.000
 ZL5  C28   N20  C21   130.50  3.000
 ZL5  N24   N23  C22   106.26  3.000
 ZL5  N25   N24  N23   106.63  3.000
 ZL5  N27   N25  N24   113.60  3.000
 ZL5  N24   N25  C26   122.62  3.000
 ZL5  N27   N25  C26   123.78  3.000
 ZL5  N25   N27  C22   102.07  3.000
 ZL5  H211  C21  H212  107.04  3.000
 ZL5  H211  C21  N20   108.22  3.000
 ZL5  H212  C21  N20   109.58  3.000
 ZL5  H211  C21  C22   109.50  3.000
 ZL5  H212  C21  C22   110.73  3.000
 ZL5  N20   C21  C22   111.64  3.000
 ZL5  H262  C26  H263  109.86  3.000
 ZL5  H262  C26  H261  109.70  3.000
 ZL5  H263  C26  H261  109.75  3.000
 ZL5  H262  C26  N25   109.78  3.000
 ZL5  H263  C26  N25   109.60  3.000
 ZL5  H261  C26  N25   108.12  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
 ZL5  CONST_01  C05   C04  C03  C02     0.00   0.0  0
 ZL5  CONST_02  N19   N20  C28  C02   180.00   0.0  0
 ZL5  CONST_03  C05   C06  C28  C02     0.00   0.0  0
 ZL5  CONST_04  C07   C06  C28  C02   180.00   0.0  0
 ZL5  CONST_05  N20   C28  C02  C03   180.00   0.0  0
 ZL5  CONST_06  C06   C28  C02  C03     0.00   0.0  0
 ZL5  CONST_07  C06   C05  C04  C03     0.00   0.0  0
 ZL5  CONST_08  C28   C02  C03  C04     0.00   0.0  0
 ZL5  CONST_09  C28   C06  C05  C04     0.00   0.0  0
 ZL5  CONST_10  C07   C06  C05  C04   180.00   0.0  0
 ZL5  CONST_11  N20   C28  C06  C05   180.00   0.0  0
 ZL5  CONST_12  N19   C07  C06  C05   180.00   0.0  0
 ZL5  CONST_13  C08   C07  C06  C05     0.00   0.0  0
 ZL5  CONST_14  N19   N20  C28  C06     0.00   0.0  0
 ZL5  CONST_15  N20   N19  C07  C06     0.00   0.0  0
 ZL5  CONST_18  N20   C28  C06  C07     0.00   0.0  0
 ZL5  CONST_19  C28   N20  N19  C07     0.00   0.0  0
 ZL5  CONST_20  C10   C09  C08  C07   180.00   0.0  0
 ZL5  CONST_21  C16   C17  C08  C07   180.00   0.0  0
 ZL5  CONST_22  C28   C06  C07  C08   180.00   0.0  0
 ZL5  CONST_23  N20   N19  C07  C08   180.00   0.0  0
 ZL5  CONST_24  C15   C10  C09  C08     0.00   0.0  0
 ZL5  CONST_25  C15   C16  C17  C08     0.00   0.0  0
 ZL5  CONST_27  C16   C17  C08  C09     0.00   0.0  0
 ZL5  CONST_28  C16   C15  C10  C09     0.00   0.0  0
 ZL5  CONST_29  C17   C08  C09  C10     0.00   0.0  0
 ZL5  CONST_30  C17   C16  C15  C10     0.00   0.0  0
 ZL5  CONST_32  N24   N25  N27  C22     0.00   0.0  0
 ZL5  CONST_33  N25   N24  N23  C22     0.00   0.0  0
 ZL5  CONST_34  N19   C07  C06  C28     0.00   0.0  0
 ZL5  CONST_35  N25   N27  C22  N23     0.00   0.0  0
 ZL5  CONST_36  N27   N25  N24  N23     0.00   0.0  0
 ZL5  CONST_37  N27   C22  N23  N24     0.00   0.0  0
 ZL5  CONST_38  C04   C03  C02  C01   180.00   0.0  0
 ZL5  CONST_39  N20   C28  C02  C01     0.00   0.0  0
 ZL5  CONST_40  C06   C28  C02  C01   180.00   0.0  0
 ZL5  CONST_41  C21   N20  C28  C02     0.00   0.0  0
 ZL5  CONST_42  C21   N20  C28  C06   180.00   0.0  0
 ZL5  CONST_43  C21   N20  N19  C07   180.00   0.0  0
 ZL5  CONST_44  F18   C17  C08  C07     0.00   0.0  0
 ZL5  CONST_45  C11   C10  C09  C08   180.00   0.0  0
 ZL5  CONST_46  F18   C17  C08  C09   180.00   0.0  0
 ZL5  CONST_47  C16   C15  C10  C11   180.00   0.0  0
 ZL5  CONST_48  F18   C17  C16  C15   180.00   0.0  0
 ZL5  CONST_49  N25   N27  C22  C21   180.00   0.0  0
 ZL5  CONST_50  N24   N23  C22  C21   180.00   0.0  0
 ZL5  CONST_51  C26   N25  N27  C22   180.00   0.0  0
 ZL5  CONST_52  N23   N24  N25  C26   180.00   0.0  0
 ZL5  CONST_53  H041  C04  C03  C02   180.00   0.0  0
 ZL5  CONST_54  H051  C05  C04  C03   180.00   0.0  0
 ZL5  CONST_55  H031  C03  C04  C05   180.00   0.0  0
 ZL5  CONST_56  H041  C04  C05  C06   180.00   0.0  0
 ZL5  CONST_57  H051  C05  C06  C07     0.00   0.0  0
 ZL5  CONST_58  H091  C09  C08  C07     0.00   0.0  0
 ZL5  CONST_59  H161  C16  C17  C08   180.00   0.0  0
 ZL5  CONST_60  H151  C15  C10  C09   180.00   0.0  0
 ZL5  CONST_61  H161  C16  C15  C10   180.00   0.0  0
 ZL5  CONST_62  H091  C09  C10  C15   180.00   0.0  0
 ZL5  CONST_63  H091  C09  C08  C17   180.00   0.0  0
 ZL5  CONST_64  H151  C15  C16  C17   180.00   0.0  0
 ZL5  CONST_65  H031  C03  C02  C28   180.00   0.0  0
 ZL5  CONST_66  H051  C05  C06  C28   180.00   0.0  0
 ZL5  Var_01    C28   N20  C21  C22   -92.09  30.0  2
 ZL5  Var_02    N19   N20  C21  C22    79.42  30.0  2
 ZL5  Var_03    N27   C22  C21  N20  -123.69  30.0  2
 ZL5  Var_04    N23   C22  C21  N20    55.80  30.0  2
 ZL5  Var_05    F12   C11  C10  C09     2.59  30.0  2
 ZL5  Var_06    F14   C11  C10  C09   123.36  30.0  2
 ZL5  Var_07    F13   C11  C10  C09  -117.85  30.0  2
 ZL5  Var_08    F12   C11  C10  C15  -177.78  30.0  2
 ZL5  Var_09    F14   C11  C10  C15   -57.01  30.0  2
 ZL5  Var_10    F13   C11  C10  C15    61.78  30.0  2
 ZL5  Var_11    H011  C01  C02  C03   115.89  30.0  2
 ZL5  Var_12    H013  C01  C02  C03  -122.78  30.0  2
 ZL5  Var_13    H012  C01  C02  C03    -3.34  30.0  2
 ZL5  Var_14    H011  C01  C02  C28   -64.15  30.0  2
 ZL5  Var_15    H013  C01  C02  C28    57.17  30.0  2
 ZL5  Var_16    H012  C01  C02  C28   176.62  30.0  2
 ZL5  Var_17    H212  C21  N20  C28    30.95  30.0  3
 ZL5  Var_18    H211  C21  N20  C28   147.33  30.0  3
 ZL5  Var_19    H212  C21  N20  N19  -157.54  30.0  3
 ZL5  Var_20    H211  C21  N20  N19   -41.15  30.0  3
 ZL5  Var_21    H212  C21  C22  N23   -66.58  30.0  2
 ZL5  Var_22    H211  C21  C22  N23   175.62  30.0  2
 ZL5  Var_23    H261  C26  N25  N24  -176.16  30.0  2
 ZL5  Var_24    H263  C26  N25  N24   -56.56  30.0  2
 ZL5  Var_25    H262  C26  N25  N24    64.19  30.0  2
 ZL5  Var_26    H212  C21  C22  N27   113.93  30.0  2
 ZL5  Var_27    H211  C21  C22  N27    -3.87  30.0  2
 ZL5  Var_28    H261  C26  N25  N27     3.98  30.0  2
 ZL5  Var_29    H263  C26  N25  N27   123.59  30.0  2
 ZL5  Var_30    H262  C26  N25  N27  -115.66  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
 ZL5  plan-1  C22   0.020
 ZL5  plan-1  N23   0.020
 ZL5  plan-1  N24   0.020
 ZL5  plan-1  N25   0.020
 ZL5  plan-1  N27   0.020
 ZL5  plan-1  C21   0.020
 ZL5  plan-1  C26   0.020
 ZL5  plan-2  C07   0.020
 ZL5  plan-2  C08   0.020
 ZL5  plan-2  C09   0.020
 ZL5  plan-2  C10   0.020
 ZL5  plan-2  C11   0.020
 ZL5  plan-2  C15   0.020
 ZL5  plan-2  C16   0.020
 ZL5  plan-2  C17   0.020
 ZL5  plan-2  F18   0.020
 ZL5  plan-2  H091  0.020
 ZL5  plan-2  H151  0.020
 ZL5  plan-2  H161  0.020
 ZL5  plan-3  C01   0.020
 ZL5  plan-3  C02   0.020
 ZL5  plan-3  C03   0.020
 ZL5  plan-3  C04   0.020
 ZL5  plan-3  C05   0.020
 ZL5  plan-3  C06   0.020
 ZL5  plan-3  C07   0.020
 ZL5  plan-3  C08   0.020
 ZL5  plan-3  C28   0.020
 ZL5  plan-3  N19   0.020
 ZL5  plan-3  N20   0.020
 ZL5  plan-3  H031  0.020
 ZL5  plan-3  H041  0.020
 ZL5  plan-3  H051  0.020
 ZL5  plan-3  C21   0.020

