# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:43:37 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)cc2C1
#
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
 G69  G69  N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide  ligand  50  28  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G69
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
 G69  O1    O  OH1   0  -0.666  -6.6801  -1.0260  -1.7394
 G69  C3    C  CH2   0  -0.224  -6.0599   0.1825  -1.3797
 G69  C6    C  CR5   0  -0.208  -4.9745  -0.1284  -0.4039
 G69  C7    C  CR15  0   0.055  -4.4828  -1.3686  -0.0704
 G69  N9    N  NR5   0  -0.260  -3.5180  -1.1764   0.8517
 G69  C10   C  CH2   0  -0.415  -2.6628  -2.1881   1.4485
 G69  C13   C  CR6   0   0.134  -1.2881  -2.1909   0.8368
 G69  C14   C  CR16  0  -0.361  -0.2711  -1.4242   1.4014
 G69  C16   C  CR56  0   0.108   0.9798  -1.4103   0.8096
 G69  C17   C  CH2   0  -0.498   2.2195  -0.6838   1.2432
 G69  C20   C  CR15  0  -0.062   3.0754  -0.7052  -0.0341
 G69  N22   N  NC1   0  -0.773   4.4903  -0.5975   0.2412
 G69  S24   S  S     0   1.376   5.5088   0.3358  -0.6205
 G69  C25   C  CH1   0  -0.425   5.2610   2.0243  -0.0298
 G69  C27   C  CH3   0  -0.660   5.5785   2.1179   1.4530
 G69  C31   C  CH3   0  -0.659   6.0993   2.9761  -0.8718
 G69  O35   O  OS    0  -0.679   6.8601  -0.0829  -0.2683
 G69  O36   O  OS    0  -0.671   5.0879   0.2986  -2.0170
 G69  C37   C  CH2   0  -0.478   2.6571  -1.9894  -0.7718
 G69  C40   C  CR56  0   0.076   1.2282  -2.1535  -0.3433
 G69  C41   C  CR16  0  -0.310   0.2214  -2.9169  -0.9114
 G69  C43   C  CR16  0  -0.296  -1.0341  -2.9317  -0.3149
 G69  N45   N  N     0  -0.280  -3.3333   0.0954   1.1378
 G69  C46   C  CR5   0  -0.010  -4.2076   0.7425   0.3895
 G69  C47   C  CT    0   1.059  -4.3241   2.2190   0.4747
 G69  F48   F  F     0  -0.316  -4.3511   2.7761  -0.7455
 G69  F49   F  F     0  -0.317  -5.4599   2.5968   1.0840
 G69  F50   F  F     0  -0.304  -3.3139   2.7682   1.1471
 G69  HO1   H  HOH1  0   0.463  -7.3472  -0.8348  -2.4051
 G69  H3    H  HCH2  0   0.223  -5.6334   0.6919  -2.2531
 G69  H3A   H  HCH2  0   0.214  -6.7715   0.8850  -0.9273
 G69  H7    H  HCR5  0   0.303  -4.7509  -2.3552  -0.4098
 G69  H10   H  HCH2  0   0.292  -2.6150  -1.9959   2.5198
 G69  H10A  H  HCH2  0   0.289  -3.1563  -3.1487   1.3077
 G69  H14   H  HCR6  0   0.247  -0.4648  -0.8455   2.2974
 G69  H17   H  HCH2  0   0.265   2.0367   0.3277   1.6080
 G69  H17A  H  HCH2  0   0.257   2.7217  -1.2338   2.0475
 G69  H20   H  HCR5  0   0.278   2.7787   0.1475  -0.6496
 G69  HN22  H  HNC1  0   0.418   4.8847  -1.1019   1.0231
 G69  H25   H  HCH1  0   0.294   4.1977   2.2219  -0.1977
 G69  H27   H  HCH3  0   0.244   6.6284   1.9038   1.6488
 G69  H27A  H  HCH3  0   0.258   5.3749   3.1326   1.7947
 G69  H27B  H  HCH3  0   0.248   4.9656   1.4426   2.0488
 G69  H31   H  HCH3  0   0.253   5.8663   2.9012  -1.9323
 G69  H31A  H  HCH3  0   0.258   5.8917   3.9989  -0.5591
 G69  H31B  H  HCH3  0   0.242   7.1653   2.7951  -0.7333
 G69  H37   H  HCH2  0   0.260   2.7924  -1.9113  -1.8509
 G69  H37A  H  HCH2  0   0.256   3.2607  -2.8353  -0.4262
 G69  H41   H  HCR6  0   0.250   0.4023  -3.4978  -1.8073
 G69  H43   H  HCR6  0   0.252  -1.8246  -3.5298  -0.7531

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
 G69  C3   O1    single    1.405  0.020  1.405
 G69  O1   HO1   single    0.850  0.020  0.980
 G69  C6   C3    single    1.492  0.020  1.492
 G69  C3   H3    single    0.970  0.020  1.090
 G69  C3   H3A   single    0.970  0.020  1.090
 G69  C7   C6    aromatic  1.375  0.020  1.375
 G69  C6   C46   aromatic  1.406  0.020  1.406
 G69  N9   C7    aromatic  1.348  0.020  1.348
 G69  C7   H7    single    0.930  0.020  1.080
 G69  C10  N9    single    1.453  0.020  1.453
 G69  N9   N45   aromatic  1.317  0.020  1.317
 G69  C10  C13   single    1.505  0.020  1.505
 G69  C10  H10   single    0.970  0.020  1.090
 G69  C10  H10A  single    0.970  0.020  1.090
 G69  C43  C13   aromatic  1.393  0.020  1.393
 G69  C13  C14   aromatic  1.393  0.020  1.393
 G69  C14  C16   aromatic  1.384  0.020  1.384
 G69  C14  H14   single    0.930  0.020  1.080
 G69  C40  C16   aromatic  1.394  0.020  1.394
 G69  C16  C17   single    1.501  0.020  1.501
 G69  C17  C20   single    1.538  0.020  1.538
 G69  C17  H17   single    0.970  0.020  1.090
 G69  C17  H17A  single    0.970  0.020  1.090
 G69  C37  C20   single    1.539  0.020  1.539
 G69  C20  N22   single    1.445  0.020  1.445
 G69  C20  H20   single    0.970  0.020  1.090
 G69  N22  S24   single    1.628  0.020  1.628
 G69  N22  HN22  single    0.860  0.020  1.020
 G69  O35  S24   double    1.458  0.020  1.458
 G69  S24  C25   single    1.806  0.020  1.806
 G69  S24  O36   double    1.459  0.020  1.459
 G69  C31  C25   single    1.522  0.020  1.522
 G69  C25  C27   single    1.519  0.020  1.519
 G69  C25  H25   single    0.970  0.020  1.090
 G69  C27  H27   single    0.970  0.020  1.090
 G69  C27  H27A  single    0.970  0.020  1.090
 G69  C27  H27B  single    0.970  0.020  1.090
 G69  C31  H31   single    0.970  0.020  1.090
 G69  C31  H31A  single    0.970  0.020  1.090
 G69  C31  H31B  single    0.970  0.020  1.090
 G69  C40  C37   single    1.501  0.020  1.501
 G69  C37  H37   single    0.970  0.020  1.090
 G69  C37  H37A  single    0.970  0.020  1.090
 G69  C41  C40   aromatic  1.385  0.020  1.385
 G69  C43  C41   aromatic  1.390  0.020  1.390
 G69  C41  H41   single    0.930  0.020  1.080
 G69  C43  H43   single    0.930  0.020  1.080
 G69  N45  C46   aromatic  1.320  0.020  1.320
 G69  C46  C47   single    1.484  0.020  1.484
 G69  F48  C47   single    1.342  0.020  1.342
 G69  C47  F49   single    1.343  0.020  1.343
 G69  C47  F50   single    1.332  0.020  1.332

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
 G69  HO1   O1   C3    108.20  3.000
 G69  H3A   C3   H3    106.43  3.000
 G69  H3A   C3   C6    109.60  3.000
 G69  H3    C3   C6    109.54  3.000
 G69  H3A   C3   O1    111.70  3.000
 G69  H3    C3   O1    111.53  3.000
 G69  C6    C3   O1    108.02  3.000
 G69  C46   C6   C7    103.11  3.000
 G69  C46   C6   C3    129.55  3.000
 G69  C7    C6   C3    127.34  3.000
 G69  H7    C7   N9    121.61  3.000
 G69  H7    C7   C6    131.35  3.000
 G69  N9    C7   C6    107.04  3.000
 G69  N45   N9   C10   120.06  3.000
 G69  N45   N9   C7    112.75  3.000
 G69  C10   N9   C7    127.07  3.000
 G69  H10A  C10  H10   107.61  3.000
 G69  H10A  C10  C13   111.09  3.000
 G69  H10   C10  C13   111.10  3.000
 G69  H10A  C10  N9    107.12  3.000
 G69  H10   C10  N9    107.87  3.000
 G69  C13   C10  N9    111.84  3.000
 G69  C43   C13  C14   119.65  3.000
 G69  C14   C13  C10   120.08  3.000
 G69  C43   C13  C10   120.25  3.000
 G69  H14   C14  C16   120.64  3.000
 G69  H14   C14  C13   119.89  3.000
 G69  C16   C14  C13   119.47  3.000
 G69  C40   C16  C17   110.47  3.000
 G69  C17   C16  C14   128.89  3.000
 G69  C40   C16  C14   120.63  3.000
 G69  H17A  C17  H17   107.26  3.000
 G69  H17A  C17  C20   110.33  3.000
 G69  H17   C17  C20   112.58  3.000
 G69  H17A  C17  C16   110.33  3.000
 G69  H17   C17  C16   114.02  3.000
 G69  C20   C17  C16   102.30  3.000
 G69  H20   C20  C37   107.90  3.000
 G69  H20   C20  N22   108.35  3.000
 G69  C37   C20  N22   114.81  3.000
 G69  H20   C20  C17   107.81  3.000
 G69  N22   C20  C17   112.68  3.000
 G69  C37   C20  C17   104.98  3.000
 G69  HN22  N22  S24   116.84  3.000
 G69  HN22  N22  C20   119.48  3.000
 G69  S24   N22  C20   123.66  3.000
 G69  O36   S24  O35   119.43  3.000
 G69  O36   S24  C25   107.30  3.000
 G69  O35   S24  C25   108.46  3.000
 G69  O36   S24  N22   108.15  3.000
 G69  C25   S24  N22   106.08  3.000
 G69  O35   S24  N22   106.70  3.000
 G69  H25   C25  C31   109.71  3.000
 G69  H25   C25  C27   109.97  3.000
 G69  C31   C25  C27   112.72  3.000
 G69  H25   C25  S24   104.59  3.000
 G69  C27   C25  S24   110.37  3.000
 G69  C31   C25  S24   109.15  3.000
 G69  H27B  C27  H27A  107.49  3.000
 G69  H27B  C27  H27   108.79  3.000
 G69  H27A  C27  H27   107.86  3.000
 G69  H27B  C27  C25   112.21  3.000
 G69  H27A  C27  C25   108.93  3.000
 G69  H27   C27  C25   111.40  3.000
 G69  H31B  C31  H31A  107.80  3.000
 G69  H31B  C31  H31   108.77  3.000
 G69  H31A  C31  H31   107.67  3.000
 G69  H31B  C31  C25   111.37  3.000
 G69  H31A  C31  C25   108.86  3.000
 G69  H31   C31  C25   112.21  3.000
 G69  H37A  C37  H37   107.41  3.000
 G69  H37A  C37  C40   110.50  3.000
 G69  H37   C37  C40   114.12  3.000
 G69  H37A  C37  C20   110.09  3.000
 G69  H37   C37  C20   112.39  3.000
 G69  C40   C37  C20   102.31  3.000
 G69  C41   C40  C37   129.43  3.000
 G69  C41   C40  C16   120.23  3.000
 G69  C37   C40  C16   110.34  3.000
 G69  H41   C41  C43   120.01  3.000
 G69  H41   C41  C40   120.89  3.000
 G69  C43   C41  C40   119.10  3.000
 G69  H43   C43  C41   119.42  3.000
 G69  H43   C43  C13   119.66  3.000
 G69  C41   C43  C13   120.92  3.000
 G69  C46   N45  N9    104.92  3.000
 G69  C47   C46  N45   120.48  3.000
 G69  C47   C46  C6    127.31  3.000
 G69  N45   C46  C6    112.18  3.000
 G69  F50   C47  F49   107.24  3.000
 G69  F50   C47  F48   107.65  3.000
 G69  F49   C47  F48   106.18  3.000
 G69  F50   C47  C46   112.32  3.000
 G69  F49   C47  C46   111.86  3.000
 G69  F48   C47  C46   111.26  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
 G69  CONST_01  N45  N9   C7   C6      0.00   0.0  0
 G69  CONST_02  N9   N45  C46  C6      0.00   0.0  0
 G69  CONST_03  N45  C46  C6   C7      0.00   0.0  0
 G69  CONST_04  C46  N45  N9   C7      0.00   0.0  0
 G69  CONST_05  C46  C6   C7   N9      0.00   0.0  0
 G69  CONST_06  C40  C41  C43  C13     0.00   0.0  0
 G69  CONST_07  C40  C16  C14  C13     0.00   0.0  0
 G69  CONST_08  C41  C43  C13  C14     0.00   0.0  0
 G69  CONST_09  C41  C40  C16  C14     0.00   0.0  0
 G69  CONST_10  C43  C13  C14  C16     0.00   0.0  0
 G69  CONST_11  C43  C41  C40  C16     0.00   0.0  0
 G69  CONST_12  N9   C7   C6   C3    180.00   0.0  0
 G69  CONST_13  N45  C46  C6   C3    180.00   0.0  0
 G69  CONST_14  C10  N9   C7   C6    180.00   0.0  0
 G69  CONST_15  C47  C46  C6   C7    180.00   0.0  0
 G69  CONST_16  C47  C46  N45  N9    180.00   0.0  0
 G69  CONST_17  C46  N45  N9   C10   180.00   0.0  0
 G69  CONST_18  C41  C43  C13  C10   180.00   0.0  0
 G69  CONST_19  C16  C14  C13  C10   180.00   0.0  0
 G69  CONST_20  H41  C41  C43  C13   180.00   0.0  0
 G69  CONST_21  H43  C43  C13  C14   180.00   0.0  0
 G69  CONST_22  H14  C14  C16  C17     0.00   0.0  0
 G69  CONST_23  H7   C7   N9   N45   180.00   0.0  0
 G69  Var_01    C20  C17  C16  C14  -162.31  30.0  1
 G69  Var_02    C20  C37  C40  C16   -18.85  30.0  1
 G69  Var_03    C13  C10  N9   C7    101.78  30.0  2
 G69  Var_04    C43  C13  C10  N9    -86.47  30.0  2
 G69  Var_05    C7   C6   C3   O1     10.56  30.0  3
 G69  Var_06    F48  C47  C46  C6    -48.94  30.0  2
 G69  Var_07    O35  S24  N22  C20  -165.73  30.0  3
 G69  Var_08    C31  C25  S24  N22  -175.34  30.0  3
 G69  Var_09    H31  C31  C25  S24    56.89  30.0  3
 G69  Var_10    H27  C27  C25  S24    63.88  30.0  3

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
 G69  chir_01  C20  C17  C37  N22  positiv

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
 G69  plan-1  C3   0.020
 G69  plan-1  C6   0.020
 G69  plan-1  C7   0.020
 G69  plan-1  N9   0.020
 G69  plan-1  C10  0.020
 G69  plan-1  N45  0.020
 G69  plan-1  C46  0.020
 G69  plan-1  C47  0.020
 G69  plan-1  H7   0.020
 G69  plan-2  C10  0.020
 G69  plan-2  C13  0.020
 G69  plan-2  C14  0.020
 G69  plan-2  C16  0.020
 G69  plan-2  C17  0.020
 G69  plan-2  C37  0.020
 G69  plan-2  C40  0.020
 G69  plan-2  C41  0.020
 G69  plan-2  C43  0.020
 G69  plan-2  H14  0.020
 G69  plan-2  H41  0.020
 G69  plan-2  H43  0.020

