# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 02:22:32 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: pyrrolidin-1-yl{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1nn(c2ccc(cc2)C(=O)N3CCCC3)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
 1ND  1ND  pyrrolidin-1-yl{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}methanone  ligand  46  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1ND
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
 1ND  O     O  O     0  -0.497   4.7648   0.3955   2.1612
 1ND  F1    F  F     0  -0.304  -3.9323  -2.7671   1.0053
 1ND  N1    N  N     0  -0.286  -2.0259  -0.9301   0.6715
 1ND  C2    C  CR5   0  -0.044  -3.2637  -0.6190   0.3548
 1ND  F2    F  F     0  -0.316  -5.0833  -1.7803  -0.5289
 1ND  N2    N  NR5   0  -0.470  -1.3096   0.1430   0.3491
 1ND  C3    C  CR5   0   0.436  -2.0743   1.1363  -0.1797
 1ND  F3    F  F     0  -0.316  -5.2337  -1.1252   1.5099
 1ND  N3    N  NT    0  -0.468   5.1228  -0.4133   0.0926
 1ND  C4    C  CH2   0  -0.518  -1.6253   2.4477  -0.7216
 1ND  C5    C  CH2   0  -0.448  -2.7280   2.9981  -1.6303
 1ND  C6    C  CH2   0  -0.452  -4.1002   2.9049  -0.9663
 1ND  C7    C  CH2   0  -0.508  -4.5202   1.4527  -0.7299
 1ND  C8    C  CR5   0  -0.171  -3.3674   0.6743  -0.1857
 1ND  C9    C  CR6   0   0.328   0.0907   0.1168   0.5177
 1ND  C10   C  CR16  0  -0.273   0.7571   1.2288   1.0158
 1ND  C11   C  CR16  0  -0.276   2.1326   1.1887   1.1731
 1ND  C12   C  CR6   0  -0.050   2.8537   0.0526   0.8208
 1ND  C13   C  CR16  0  -0.259   2.1706  -1.0607   0.3398
 1ND  C14   C  CR16  0  -0.273   0.7948  -1.0348   0.1888
 1ND  C15   C  C     0   0.517   4.3273   0.0273   1.0758
 1ND  C16   C  CH2   0  -0.259   6.5702  -0.4822   0.2913
 1ND  C17   C  CH2   0  -0.490   7.0951  -0.9587  -1.0585
 1ND  C18   C  CH2   0  -0.468   6.0738  -0.4006  -2.0438
 1ND  C19   C  CH2   0  -0.275   4.7552  -0.6095  -1.3105
 1ND  H4    H  HCH2  0   0.262  -1.4399   3.1537   0.0936
 1ND  H4A   H  HCH2  0   0.271  -0.6856   2.3472  -1.2699
 1ND  H5    H  HCH2  0   0.247  -2.4985   4.0347  -1.8799
 1ND  H5A   H  HCH2  0   0.234  -2.7382   2.4395  -2.5706
 1ND  H6    H  HCH2  0   0.230  -4.0742   3.4410  -0.0127
 1ND  H6A   H  HCH2  0   0.244  -4.8489   3.4037  -1.5833
 1ND  H7    H  HCH2  0   0.250  -5.3753   1.4153  -0.0513
 1ND  H7A   H  HCH2  0   0.247  -4.8532   1.0053  -1.6710
 1ND  H10   H  HCR6  0   0.281   0.2116   2.1149   1.3100
 1ND  H11   H  HCR6  0   0.270   2.6415   2.0533   1.5778
 1ND  H13   H  HCR6  0   0.275   2.7047  -1.9662   0.0837
 1ND  H14   H  HCR6  0   0.279   0.2743  -1.9045  -0.1875
 1ND  H16   H  HCH2  0   0.239   6.9653   0.5051   0.5449
 1ND  H16A  H  HCH2  0   0.249   6.8215  -1.1598   1.1079
 1ND  H17   H  HCH2  0   0.255   8.1105  -0.6134  -1.2471
 1ND  H17A  H  HCH2  0   0.240   7.1005  -2.0500  -1.1013
 1ND  H18   H  HCH2  0   0.240   6.2499   0.6644  -2.2107
 1ND  H18A  H  HCH2  0   0.253   6.0863  -0.9010  -3.0110
 1ND  H19   H  HCH2  0   0.243   4.3839  -1.6233  -1.4821
 1ND  H19A  H  HCH2  0   0.261   3.9804   0.0904  -1.6197
 1ND  C1    C  CT    0   1.069  -4.3699  -1.5797   0.5892

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
 1ND  O    C15   double    1.227  0.020  1.227
 1ND  C1   F1    single    1.332  0.020  1.332
 1ND  C1   C2    single    1.484  0.020  1.484
 1ND  C1   F2    single    1.341  0.020  1.341
 1ND  C1   F3    single    1.342  0.020  1.342
 1ND  N1   C2    aromatic  1.315  0.020  1.315
 1ND  N1   N2    aromatic  1.330  0.020  1.330
 1ND  C2   C8    aromatic  1.406  0.020  1.406
 1ND  N2   C3    aromatic  1.361  0.020  1.361
 1ND  N2   C9    single    1.411  0.020  1.411
 1ND  C3   C4    single    1.488  0.020  1.488
 1ND  C3   C8    aromatic  1.373  0.020  1.373
 1ND  N3   C15   single    1.339  0.020  1.339
 1ND  N3   C16   single    1.463  0.020  1.463
 1ND  N3   C19   single    1.464  0.020  1.464
 1ND  C4   C5    single    1.531  0.020  1.531
 1ND  C5   C6    single    1.527  0.020  1.527
 1ND  C6   C7    single    1.530  0.020  1.530
 1ND  C7   C8    single    1.494  0.020  1.494
 1ND  C9   C10   aromatic  1.389  0.020  1.389
 1ND  C9   C14   aromatic  1.389  0.020  1.389
 1ND  C10  C11   aromatic  1.385  0.020  1.385
 1ND  C11  C12   aromatic  1.391  0.020  1.391
 1ND  C12  C13   aromatic  1.392  0.020  1.392
 1ND  C12  C15   single    1.496  0.020  1.496
 1ND  C13  C14   aromatic  1.384  0.020  1.384
 1ND  C16  C17   single    1.525  0.020  1.525
 1ND  C17  C18   single    1.525  0.020  1.525
 1ND  C18  C19   single    1.523  0.020  1.523
 1ND  C4   H4    single    0.970  0.020  1.090
 1ND  C4   H4A   single    0.970  0.020  1.090
 1ND  C5   H5    single    0.970  0.020  1.090
 1ND  C5   H5A   single    0.970  0.020  1.090
 1ND  C6   H6    single    0.970  0.020  1.090
 1ND  C6   H6A   single    0.970  0.020  1.090
 1ND  C7   H7    single    0.970  0.020  1.090
 1ND  C7   H7A   single    0.970  0.020  1.090
 1ND  C10  H10   single    0.930  0.020  1.080
 1ND  C11  H11   single    0.930  0.020  1.080
 1ND  C13  H13   single    0.930  0.020  1.080
 1ND  C14  H14   single    0.930  0.020  1.080
 1ND  C16  H16   single    0.970  0.020  1.090
 1ND  C16  H16A  single    0.970  0.020  1.090
 1ND  C17  H17   single    0.970  0.020  1.090
 1ND  C17  H17A  single    0.970  0.020  1.090
 1ND  C18  H18   single    0.970  0.020  1.090
 1ND  C18  H18A  single    0.970  0.020  1.090
 1ND  C19  H19   single    0.970  0.020  1.090
 1ND  C19  H19A  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
 1ND  N2    N1   C2   104.94  3.000
 1ND  C8    C2   N1   112.32  3.000
 1ND  C8    C2   C1   126.98  3.000
 1ND  N1    C2   C1   120.70  3.000
 1ND  C9    N2   C3   128.17  3.000
 1ND  C9    N2   N1   119.39  3.000
 1ND  C3    N2   N1   112.37  3.000
 1ND  C8    C3   C4   125.38  3.000
 1ND  C8    C3   N2   106.58  3.000
 1ND  C4    C3   N2   127.97  3.000
 1ND  C19   N3   C16  111.87  3.000
 1ND  C19   N3   C15  126.78  3.000
 1ND  C16   N3   C15  120.24  3.000
 1ND  H4A   C4   H4   106.71  3.000
 1ND  H4A   C4   C5   110.77  3.000
 1ND  H4    C4   C5   109.40  3.000
 1ND  H4A   C4   C3   111.17  3.000
 1ND  H4    C4   C3   110.39  3.000
 1ND  C5    C4   C3   108.39  3.000
 1ND  H5A   C5   H5   106.90  3.000
 1ND  H5A   C5   C6   109.53  3.000
 1ND  H5    C5   C6   110.28  3.000
 1ND  H5A   C5   C4   109.47  3.000
 1ND  H5    C5   C4   109.02  3.000
 1ND  C6    C5   C4   111.53  3.000
 1ND  H6A   C6   H6   106.57  3.000
 1ND  H6A   C6   C7   109.45  3.000
 1ND  H6    C6   C7   109.68  3.000
 1ND  H6A   C6   C5   110.05  3.000
 1ND  H6    C6   C5   109.13  3.000
 1ND  C7    C6   C5   111.83  3.000
 1ND  H7A   C7   H7   106.39  3.000
 1ND  H7A   C7   C8   109.58  3.000
 1ND  H7    C7   C8   111.10  3.000
 1ND  H7A   C7   C6   109.80  3.000
 1ND  H7    C7   C6   110.08  3.000
 1ND  C8    C7   C6   109.82  3.000
 1ND  C7    C8   C3   123.58  3.000
 1ND  C7    C8   C2   132.58  3.000
 1ND  C3    C8   C2   103.79  3.000
 1ND  C14   C9   C10  120.36  3.000
 1ND  C14   C9   N2   119.35  3.000
 1ND  C10   C9   N2   120.28  3.000
 1ND  H10   C10  C11  119.60  3.000
 1ND  H10   C10  C9   120.77  3.000
 1ND  C11   C10  C9   119.60  3.000
 1ND  H11   C11  C12  120.24  3.000
 1ND  H11   C11  C10  119.11  3.000
 1ND  C12   C11  C10  120.65  3.000
 1ND  C15   C12  C13  121.93  3.000
 1ND  C15   C12  C11  118.77  3.000
 1ND  C13   C12  C11  119.10  3.000
 1ND  H13   C13  C14  118.71  3.000
 1ND  H13   C13  C12  120.59  3.000
 1ND  C14   C13  C12  120.70  3.000
 1ND  H14   C14  C13  120.10  3.000
 1ND  H14   C14  C9   120.35  3.000
 1ND  C13   C14  C9   119.56  3.000
 1ND  C12   C15  N3   117.75  3.000
 1ND  C12   C15  O    119.81  3.000
 1ND  N3    C15  O    122.44  3.000
 1ND  H16A  C16  H16  107.70  3.000
 1ND  H16A  C16  C17  112.92  3.000
 1ND  H16   C16  C17  111.29  3.000
 1ND  H16A  C16  N3   111.04  3.000
 1ND  H16   C16  N3   110.28  3.000
 1ND  C17   C16  N3   103.60  3.000
 1ND  H17A  C17  H17  107.78  3.000
 1ND  H17A  C17  C18  110.10  3.000
 1ND  H17   C17  C18  113.36  3.000
 1ND  H17A  C17  C16  110.41  3.000
 1ND  H17   C17  C16  112.04  3.000
 1ND  C18   C17  C16  103.12  3.000
 1ND  H18A  C18  H18  108.09  3.000
 1ND  H18A  C18  C19  111.99  3.000
 1ND  H18   C18  C19  110.30  3.000
 1ND  H18A  C18  C17  113.45  3.000
 1ND  H18   C18  C17  110.34  3.000
 1ND  C19   C18  C17  102.62  3.000
 1ND  H19A  C19  H19  108.05  3.000
 1ND  H19A  C19  C18  113.02  3.000
 1ND  H19   C19  C18  110.23  3.000
 1ND  H19A  C19  N3   111.39  3.000
 1ND  H19   C19  N3   111.11  3.000
 1ND  C18   C19  N3   103.04  3.000
 1ND  F3    C1   F2   106.27  3.000
 1ND  F3    C1   C2   111.65  3.000
 1ND  F2    C1   C2   111.20  3.000
 1ND  F3    C1   F1   107.40  3.000
 1ND  F2    C1   F1   107.57  3.000
 1ND  C2    C1   F1   112.43  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
 1ND  CONST_01  C3   C8   C2   N1      0.00   0.0  0
 1ND  CONST_02  C8   C3   N2   N1      0.00   0.0  0
 1ND  CONST_05  C3   N2   N1   C2      0.00   0.0  0
 1ND  CONST_06  C9   N2   N1   C2    180.00   0.0  0
 1ND  CONST_07  N2   C3   C8   C2      0.00   0.0  0
 1ND  CONST_08  C8   C2   N1   N2      0.00   0.0  0
 1ND  CONST_09  C11  C10  C9   N2    180.00   0.0  0
 1ND  CONST_10  C13  C14  C9   N2    180.00   0.0  0
 1ND  CONST_13  C9   N2   C3   C8    180.00   0.0  0
 1ND  CONST_14  C12  C11  C10  C9      0.00   0.0  0
 1ND  CONST_15  C12  C13  C14  C9      0.00   0.0  0
 1ND  CONST_16  C13  C14  C9   C10     0.00   0.0  0
 1ND  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 1ND  CONST_18  C14  C9   C10  C11     0.00   0.0  0
 1ND  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 1ND  CONST_20  C9   N2   C3   C4      0.00   0.0  0
 1ND  CONST_21  N2   N1   C2   C1    180.00   0.0  0
 1ND  CONST_22  C3   C8   C2   C1    180.00   0.0  0
 1ND  CONST_23  C7   C8   C2   C1      0.00   0.0  0
 1ND  CONST_24  C15  C12  C11  C10   180.00   0.0  0
 1ND  CONST_25  C15  C12  C13  C14   180.00   0.0  0
 1ND  CONST_26  C16  N3   C15  C12   180.00   0.0  0
 1ND  CONST_27  C19  N3   C15  C12     0.00   0.0  0
 1ND  CONST_28  H10  C10  C9   N2      0.00   0.0  0
 1ND  CONST_29  H14  C14  C9   N2      0.00   0.0  0
 1ND  CONST_30  H11  C11  C10  C9    180.00   0.0  0
 1ND  CONST_31  H13  C13  C14  C9    180.00   0.0  0
 1ND  CONST_32  C16  N3   C15  O       0.00   0.0  0
 1ND  CONST_33  C19  N3   C15  O     180.00   0.0  0
 1ND  Var_01    C6   C7   C8   C2    170.41  30.0  1
 1ND  Var_02    C5   C4   C3   N2    160.17  30.0  1
 1ND  Var_03    C6   C5   C4   C3     47.26  30.0  1
 1ND  Var_04    C18  C17  C16  N3     29.82  30.0  1
 1ND  Var_05    C17  C18  C19  N3     34.03  30.0  1
 1ND  Var_06    C7   C6   C5   C4    -64.51  30.0  1
 1ND  Var_07    C8   C7   C6   C5     43.90  30.0  1
 1ND  Var_08    C18  C19  N3   C16   -16.05  30.0  1
 1ND  Var_09    C19  C18  C17  C16   -39.72  30.0  1
 1ND  Var_10    C19  N3   C16  C17    -8.68  30.0  1
 1ND  Var_11    C11  C12  C15  N3   -133.96  30.0  2
 1ND  Var_12    N1   C2   C1   F1     -6.22  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
 1ND  plan-1  N2   0.020
 1ND  plan-1  C9   0.020
 1ND  plan-1  C10  0.020
 1ND  plan-1  C11  0.020
 1ND  plan-1  C12  0.020
 1ND  plan-1  C13  0.020
 1ND  plan-1  C14  0.020
 1ND  plan-1  C15  0.020
 1ND  plan-1  H10  0.020
 1ND  plan-1  H11  0.020
 1ND  plan-1  H13  0.020
 1ND  plan-1  H14  0.020
 1ND  plan-2  N1   0.020
 1ND  plan-2  C2   0.020
 1ND  plan-2  N2   0.020
 1ND  plan-2  C3   0.020
 1ND  plan-2  C4   0.020
 1ND  plan-2  C7   0.020
 1ND  plan-2  C8   0.020
 1ND  plan-2  C9   0.020
 1ND  plan-2  C1   0.020
 1ND  plan-3  O    0.020
 1ND  plan-3  N3   0.020
 1ND  plan-3  C12  0.020
 1ND  plan-3  C15  0.020
 1ND  plan-3  C16  0.020
 1ND  plan-3  C19  0.020

