# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 03:56:44 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 1-(pyrrolidin-1-yl)-2-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)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
 1NG  1NG  1-(pyrrolidin-1-yl)-2-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}ethanone  ligand  49  27  .  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_1NG
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
 1NG  F1    F  F     0  -0.305  -3.9189   3.0673   0.2009
 1NG  C2    C  CT    0   1.067  -4.5209   1.8989  -0.0182
 1NG  F3    F  F     0  -0.316  -5.4699   1.7500   0.9183
 1NG  F4    F  F     0  -0.317  -5.1648   1.9943  -1.1922
 1NG  C5    C  CR5   0  -0.051  -3.5684   0.7620  -0.0072
 1NG  N6    N  N     0  -0.288  -2.2720   0.9736   0.0776
 1NG  N7    N  NR5   0  -0.465  -1.7237  -0.2364   0.0374
 1NG  C8    C  CR5   0   0.432  -2.6531  -1.2225  -0.0650
 1NG  C9    C  CH2   0  -0.513  -2.4257  -2.6933  -0.0789
 1NG  C10   C  CH2   0  -0.449  -3.7466  -3.3917   0.2547
 1NG  C11   C  CH2   0  -0.452  -4.9096  -2.8092  -0.5457
 1NG  C12   C  CH2   0  -0.508  -5.1737  -1.3457  -0.1851
 1NG  C13   C  CR5   0  -0.168  -3.8797  -0.6047  -0.1035
 1NG  C14   C  CR6   0   0.305  -0.3207  -0.3685   0.1512
 1NG  C15   C  CR16  0  -0.268   0.3749  -1.2133  -0.7021
 1NG  C16   C  CR16  0  -0.305   1.7495  -1.3375  -0.5700
 1NG  C17   C  CR6   0   0.176   2.4466  -0.6175   0.3935
 1NG  C18   C  CH2   0  -0.700   3.9348  -0.7332   0.5125
 1NG  C19   C  C     0   0.562   4.6554   0.2444  -0.4057
 1NG  O20   O  O     0  -0.499   4.0527   0.9280  -1.2234
 1NG  N21   N  NT    0  -0.471   5.9863   0.3039  -0.2629
 1NG  C22   C  CH2   0  -0.259   6.8019   1.2246  -1.0486
 1NG  C23   C  CH2   0  -0.483   8.1539   1.1859  -0.3450
 1NG  C24   C  CH2   0  -0.476   8.2140  -0.2309   0.2171
 1NG  C25   C  CH2   0  -0.271   6.7819  -0.4854   0.6733
 1NG  C26   C  CR16  0  -0.305   1.7315   0.2329   1.2314
 1NG  C27   C  CR16  0  -0.263   0.3563   0.3576   1.1224
 1NG  H9    H  HCH2  0   0.260  -2.0800  -3.0154  -1.0654
 1NG  H9A   H  HCH2  0   0.268  -1.6462  -2.9774   0.6317
 1NG  H10   H  HCH2  0   0.247  -3.6475  -4.4590   0.0522
 1NG  H10A  H  HCH2  0   0.233  -3.9509  -3.2900   1.3245
 1NG  H11   H  HCH2  0   0.230  -4.6864  -2.8887  -1.6139
 1NG  H11A  H  HCH2  0   0.244  -5.8129  -3.3956  -0.3708
 1NG  H12   H  HCH2  0   0.249  -5.8394  -0.8908  -0.9219
 1NG  H12A  H  HCH2  0   0.246  -5.6969  -1.2903   0.7743
 1NG  H15   H  HCR6  0   0.275  -0.1421  -1.7568  -1.4815
 1NG  H16   H  HCR6  0   0.258   2.2841  -2.0006  -1.2392
 1NG  H18   H  HCH2  0   0.290   4.2505  -0.5624   1.5454
 1NG  H18A  H  HCH2  0   0.296   4.2602  -1.7483   0.2658
 1NG  H22   H  HCH2  0   0.236   6.8817   0.8795  -2.0835
 1NG  H22A  H  HCH2  0   0.247   6.3631   2.2225  -1.0658
 1NG  H23   H  HCH2  0   0.252   8.9755   1.4128  -1.0232
 1NG  H23A  H  HCH2  0   0.239   8.1771   1.9161   0.4668
 1NG  H24   H  HCH2  0   0.241   8.4877  -0.9373  -0.5697
 1NG  H24A  H  HCH2  0   0.253   8.9288  -0.3443   1.0309
 1NG  H25   H  HCH2  0   0.243   6.6270  -0.1431   1.7013
 1NG  H25A  H  HCH2  0   0.254   6.5192  -1.5431   0.6327
 1NG  H26   H  HCR6  0   0.258   2.2524   0.7985   1.9945
 1NG  H27   H  HCR6  0   0.272  -0.1884   1.0100   1.7917

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
 1NG  F1   C2    single    1.333  0.020  1.333
 1NG  C2   F3    single    1.342  0.020  1.342
 1NG  C2   F4    single    1.342  0.020  1.342
 1NG  C2   C5    single    1.483  0.020  1.483
 1NG  C5   N6    aromatic  1.316  0.020  1.316
 1NG  C5   C13   aromatic  1.405  0.020  1.405
 1NG  N6   N7    aromatic  1.329  0.020  1.329
 1NG  N7   C8    aromatic  1.359  0.020  1.359
 1NG  N7   C14   single    1.414  0.020  1.414
 1NG  C8   C9    single    1.488  0.020  1.488
 1NG  C8   C13   aromatic  1.374  0.020  1.374
 1NG  C9   C10   single    1.531  0.020  1.531
 1NG  C10  C11   single    1.527  0.020  1.527
 1NG  C11  C12   single    1.530  0.020  1.530
 1NG  C12  C13   single    1.493  0.020  1.493
 1NG  C14  C15   aromatic  1.388  0.020  1.388
 1NG  C14  C27   aromatic  1.389  0.020  1.389
 1NG  C15  C16   aromatic  1.386  0.020  1.386
 1NG  C16  C17   aromatic  1.390  0.020  1.390
 1NG  C17  C18   single    1.497  0.020  1.497
 1NG  C17  C26   aromatic  1.392  0.020  1.392
 1NG  C18  C19   single    1.523  0.020  1.523
 1NG  C19  O20   double    1.224  0.020  1.224
 1NG  C19  N21   single    1.340  0.020  1.340
 1NG  N21  C22   single    1.460  0.020  1.460
 1NG  N21  C25   single    1.460  0.020  1.460
 1NG  C22  C23   single    1.525  0.020  1.525
 1NG  C23  C24   single    1.525  0.020  1.525
 1NG  C24  C25   single    1.524  0.020  1.524
 1NG  C26  C27   aromatic  1.385  0.020  1.385
 1NG  C9   H9    single    0.970  0.020  1.090
 1NG  C9   H9A   single    0.970  0.020  1.090
 1NG  C10  H10   single    0.970  0.020  1.090
 1NG  C10  H10A  single    0.970  0.020  1.090
 1NG  C11  H11   single    0.970  0.020  1.090
 1NG  C11  H11A  single    0.970  0.020  1.090
 1NG  C12  H12   single    0.970  0.020  1.090
 1NG  C12  H12A  single    0.970  0.020  1.090
 1NG  C15  H15   single    0.930  0.020  1.080
 1NG  C16  H16   single    0.930  0.020  1.080
 1NG  C18  H18   single    0.970  0.020  1.090
 1NG  C18  H18A  single    0.970  0.020  1.090
 1NG  C22  H22   single    0.970  0.020  1.090
 1NG  C22  H22A  single    0.970  0.020  1.090
 1NG  C23  H23   single    0.970  0.020  1.090
 1NG  C23  H23A  single    0.970  0.020  1.090
 1NG  C24  H24   single    0.970  0.020  1.090
 1NG  C24  H24A  single    0.970  0.020  1.090
 1NG  C25  H25   single    0.970  0.020  1.090
 1NG  C25  H25A  single    0.970  0.020  1.090
 1NG  C26  H26   single    0.930  0.020  1.080
 1NG  C27  H27   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
 1NG  C5    C2   F4   111.66  3.000
 1NG  C5    C2   F3   111.35  3.000
 1NG  F4    C2   F3   106.21  3.000
 1NG  C5    C2   F1   112.38  3.000
 1NG  F4    C2   F1   107.35  3.000
 1NG  F3    C2   F1   107.58  3.000
 1NG  C13   C5   N6   112.27  3.000
 1NG  C13   C5   C2   127.07  3.000
 1NG  N6    C5   C2   120.65  3.000
 1NG  N7    N6   C5   104.95  3.000
 1NG  C14   N7   C8   128.10  3.000
 1NG  C14   N7   N6   119.47  3.000
 1NG  C8    N7   N6   112.38  3.000
 1NG  C13   C8   C9   125.48  3.000
 1NG  C13   C8   N7   106.64  3.000
 1NG  C9    C8   N7   127.83  3.000
 1NG  H9A   C9   H9   106.53  3.000
 1NG  H9A   C9   C10  110.81  3.000
 1NG  H9    C9   C10  109.57  3.000
 1NG  H9A   C9   C8   111.10  3.000
 1NG  H9    C9   C8   110.35  3.000
 1NG  C10   C9   C8   108.48  3.000
 1NG  H10A  C10  H10  106.83  3.000
 1NG  H10A  C10  C11  109.56  3.000
 1NG  H10   C10  C11  110.18  3.000
 1NG  H10A  C10  C9   109.38  3.000
 1NG  H10   C10  C9   109.12  3.000
 1NG  C11   C10  C9   111.64  3.000
 1NG  H11A  C11  H11  106.64  3.000
 1NG  H11A  C11  C12  109.48  3.000
 1NG  H11   C11  C12  109.56  3.000
 1NG  H11A  C11  C10  109.96  3.000
 1NG  H11   C11  C10  109.18  3.000
 1NG  C12   C11  C10  111.88  3.000
 1NG  H12A  C12  H12  106.19  3.000
 1NG  H12A  C12  C13  109.96  3.000
 1NG  H12   C12  C13  111.00  3.000
 1NG  H12A  C12  C11  109.73  3.000
 1NG  H12   C12  C11  110.15  3.000
 1NG  C13   C12  C11  109.75  3.000
 1NG  C12   C13  C8   123.50  3.000
 1NG  C12   C13  C5   132.72  3.000
 1NG  C8    C13  C5   103.75  3.000
 1NG  C27   C14  C15  120.26  3.000
 1NG  C27   C14  N7   119.42  3.000
 1NG  C15   C14  N7   120.32  3.000
 1NG  H15   C15  C16  119.84  3.000
 1NG  H15   C15  C14  120.62  3.000
 1NG  C16   C15  C14  119.53  3.000
 1NG  H16   C16  C17  119.85  3.000
 1NG  H16   C16  C15  119.03  3.000
 1NG  C17   C16  C15  121.12  3.000
 1NG  C26   C17  C18  120.67  3.000
 1NG  C26   C17  C16  118.43  3.000
 1NG  C18   C17  C16  120.89  3.000
 1NG  H18A  C18  H18  105.79  3.000
 1NG  H18A  C18  C19  108.60  3.000
 1NG  H18   C18  C19  109.43  3.000
 1NG  H18A  C18  C17  110.45  3.000
 1NG  H18   C18  C17  110.48  3.000
 1NG  C19   C18  C17  111.89  3.000
 1NG  N21   C19  O20  122.36  3.000
 1NG  N21   C19  C18  115.75  3.000
 1NG  O20   C19  C18  121.89  3.000
 1NG  C25   N21  C22  112.43  3.000
 1NG  C25   N21  C19  125.84  3.000
 1NG  C22   N21  C19  121.72  3.000
 1NG  H22A  C22  H22  107.66  3.000
 1NG  H22A  C22  C23  112.79  3.000
 1NG  H22   C22  C23  111.35  3.000
 1NG  H22A  C22  N21  111.15  3.000
 1NG  H22   C22  N21  110.55  3.000
 1NG  C23   C22  N21  103.36  3.000
 1NG  H23A  C23  H23  107.91  3.000
 1NG  H23A  C23  C24  110.26  3.000
 1NG  H23   C23  C24  113.15  3.000
 1NG  H23A  C23  C22  110.18  3.000
 1NG  H23   C23  C22  112.10  3.000
 1NG  C24   C23  C22  103.22  3.000
 1NG  H24A  C24  H24  107.85  3.000
 1NG  H24A  C24  C25  112.06  3.000
 1NG  H24   C24  C25  110.06  3.000
 1NG  H24A  C24  C23  113.45  3.000
 1NG  H24   C24  C23  110.19  3.000
 1NG  C25   C24  C23  103.20  3.000
 1NG  H25A  C25  H25  107.71  3.000
 1NG  H25A  C25  C24  112.16  3.000
 1NG  H25   C25  C24  111.21  3.000
 1NG  H25A  C25  N21  111.66  3.000
 1NG  H25   C25  N21  110.85  3.000
 1NG  C24   C25  N21  103.28  3.000
 1NG  H26   C26  C27  119.06  3.000
 1NG  H26   C26  C17  119.74  3.000
 1NG  C27   C26  C17  121.19  3.000
 1NG  H27   C27  C26  120.37  3.000
 1NG  H27   C27  C14  120.17  3.000
 1NG  C26   C27  C14  119.47  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
 1NG  CONST_01  C8   N7   N6   C5     0.00   0.0  0
 1NG  CONST_02  C14  N7   N6   C5   180.00   0.0  0
 1NG  CONST_03  N7   C8   C13  C5     0.00   0.0  0
 1NG  CONST_04  C8   C13  C5   N6     0.00   0.0  0
 1NG  CONST_05  C13  C8   N7   N6     0.00   0.0  0
 1NG  CONST_08  C13  C5   N6   N7     0.00   0.0  0
 1NG  CONST_09  C16  C15  C14  N7   180.00   0.0  0
 1NG  CONST_10  C26  C27  C14  N7   180.00   0.0  0
 1NG  CONST_13  C14  N7   C8   C13  180.00   0.0  0
 1NG  CONST_14  C17  C16  C15  C14    0.00   0.0  0
 1NG  CONST_15  C17  C26  C27  C14    0.00   0.0  0
 1NG  CONST_16  C26  C27  C14  C15    0.00   0.0  0
 1NG  CONST_17  C26  C17  C16  C15    0.00   0.0  0
 1NG  CONST_18  C27  C14  C15  C16    0.00   0.0  0
 1NG  CONST_19  C27  C26  C17  C16    0.00   0.0  0
 1NG  CONST_20  C14  N7   C8   C9     0.00   0.0  0
 1NG  CONST_21  N7   N6   C5   C2   180.00   0.0  0
 1NG  CONST_22  C8   C13  C5   C2   180.00   0.0  0
 1NG  CONST_23  C12  C13  C5   C2     0.00   0.0  0
 1NG  CONST_24  C18  C17  C16  C15  180.00   0.0  0
 1NG  CONST_25  C27  C26  C17  C18  180.00   0.0  0
 1NG  CONST_26  H15  C15  C14  N7     0.00   0.0  0
 1NG  CONST_27  H27  C27  C14  N7     0.00   0.0  0
 1NG  CONST_28  H16  C16  C15  C14  180.00   0.0  0
 1NG  CONST_29  H26  C26  C27  C14  180.00   0.0  0
 1NG  CONST_30  C22  N21  C19  C18  180.00   0.0  0
 1NG  CONST_31  C25  N21  C19  C18    0.00   0.0  0
 1NG  CONST_32  C22  N21  C19  O20    0.00   0.0  0
 1NG  CONST_33  C25  N21  C19  O20  180.00   0.0  0
 1NG  Var_01    C11  C12  C13  C5   169.10  30.0  1
 1NG  Var_02    C10  C9   C8   N7   161.47  30.0  1
 1NG  Var_03    C11  C10  C9   C8    46.64  30.0  1
 1NG  Var_04    C12  C11  C10  C9   -64.34  30.0  1
 1NG  Var_05    C13  C12  C11  C10   44.29  30.0  1
 1NG  Var_06    C24  C23  C22  N21   30.63  30.0  1
 1NG  Var_07    C23  C24  C25  N21   31.00  30.0  1
 1NG  Var_08    C24  C25  N21  C22  -12.26  30.0  1
 1NG  Var_09    C25  C24  C23  C22  -38.39  30.0  1
 1NG  Var_10    C25  N21  C22  C23  -11.61  30.0  1
 1NG  Var_11    N6   C5   C2   F1    -6.38  30.0  2
 1NG  Var_12    C19  C18  C17  C16   87.16  30.0  2
 1NG  Var_13    N21  C19  C18  C17  173.42  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
 1NG  plan-1  N7   0.020
 1NG  plan-1  C14  0.020
 1NG  plan-1  C15  0.020
 1NG  plan-1  C16  0.020
 1NG  plan-1  C17  0.020
 1NG  plan-1  C18  0.020
 1NG  plan-1  C26  0.020
 1NG  plan-1  C27  0.020
 1NG  plan-1  H15  0.020
 1NG  plan-1  H16  0.020
 1NG  plan-1  H26  0.020
 1NG  plan-1  H27  0.020
 1NG  plan-2  C2   0.020
 1NG  plan-2  C5   0.020
 1NG  plan-2  N6   0.020
 1NG  plan-2  N7   0.020
 1NG  plan-2  C8   0.020
 1NG  plan-2  C9   0.020
 1NG  plan-2  C12  0.020
 1NG  plan-2  C13  0.020
 1NG  plan-2  C14  0.020
 1NG  plan-3  C18  0.020
 1NG  plan-3  C19  0.020
 1NG  plan-3  O20  0.020
 1NG  plan-3  N21  0.020
 1NG  plan-3  C22  0.020
 1NG  plan-3  C25  0.020

