# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 18:56:26 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: N-[(1R,2S)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}cyclohexyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCc2nc(sc2C1)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4
#
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
 D92  D92  N-[(1R,2S)-2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}cyclohexyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide  ligand  58  32  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D92
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
 D92  CL1   CL  CL    0  -0.140   5.6884   5.6345   4.5052
 D92  C16   C   CR6   0  -0.051   4.1427   4.8713   4.7349
 D92  C17   C   CR16  0  -0.234   3.4218   5.1723   5.9034
 D92  C18   C   CR16  0  -0.306   2.1918   4.5970   6.1322
 D92  C12   C   CR56  0   0.363   1.6990   3.7132   5.1716
 D92  N11   N   NR15  0  -0.727   0.5422   3.0039   5.1344
 D92  C15   C   CR16  0  -0.301   3.6716   4.0046   3.7774
 D92  C13   C   CR56  0   0.069   2.4225   3.4089   3.9964
 D92  C14   C   CR15  0  -0.430   1.6367   2.4819   3.2573
 D92  C10   C   CR5   0   0.279   0.4982   2.2612   3.9882
 D92  C9    C   C     0   0.494  -0.6619   1.3729   3.7751
 D92  O19   O   O     0  -0.481  -1.5198   1.2775   4.6426
 D92  N7    N   NH1   0  -0.660  -0.6891   0.7033   2.6069
 D92  C1    C   CH1   0  -0.124  -1.5801  -0.4163   2.3626
 D92  C6    C   CH2   0  -0.434  -2.1450  -0.3951   0.9454
 D92  C5    C   CH2   0  -0.456  -1.0969  -0.7152  -0.1143
 D92  C4    C   CH2   0  -0.437  -0.4251  -2.0515   0.1791
 D92  C3    C   CH2   0  -0.461   0.1878  -2.0702   1.5745
 D92  C2    C   CH1   0  -0.059  -0.8462  -1.7481   2.6485
 D92  N8    N   NH1   0  -0.642  -0.1920  -1.6926   3.9393
 D92  C20   C   C     0   0.531  -0.8500  -1.7184   5.1082
 D92  O31   O   O     0  -0.469  -1.9848  -2.1355   5.2778
 D92  C21   C   CR5   0  -0.079  -0.0749  -1.1547   6.2389
 D92  S25   S   S2    0   0.278  -0.7619  -1.1048   7.8125
 D92  C24   C   CR5   0  -0.289   0.6206  -0.2514   8.3551
 D92  C26   C   CH2   0  -0.356   0.8792   0.2620   9.7430
 D92  N27   N   NT    0  -0.396   1.8509   1.3375   9.7188
 D92  C30   C   CH3   0  -0.526   1.2824   2.5955   9.2787
 D92  C28   C   CH2   0  -0.332   3.0343   0.9533   8.9654
 D92  C29   C   CH2   0  -0.540   2.7711   0.6813   7.4775
 D92  C23   C   CR5   0   0.358   1.4923  -0.0709   7.3183
 D92  N22   N   N     0  -0.402   1.0812  -0.5835   6.1281
 D92  H17   H   HCR6  0   0.278   3.8364   5.8601   6.6272
 D92  H18   H   HCR6  0   0.274   1.6360   4.8307   7.0306
 D92  HN11  H   HNR5  0   0.410  -0.1807   2.9982   5.8361
 D92  H15   H   HCR6  0   0.274   4.2435   3.7872   2.8853
 D92  H14   H   HCR5  0   0.264   1.9001   2.0375   2.3101
 D92  HN7   H   HNH1  0   0.403   0.0560   0.8630   1.9471
 D92  H1    H   HCH1  0   0.279  -2.4045  -0.3221   3.0686
 D92  H61   H   HCH2  0   0.249  -2.6130   0.5736   0.7590
 D92  H62   H   HCH2  0   0.238  -2.9418  -1.1433   0.8930
 D92  H51   H   HCH2  0   0.218  -0.3410   0.0773  -0.1640
 D92  H52   H   HCH2  0   0.246  -1.5684  -0.7365  -1.0989
 D92  H41   H   HCH2  0   0.222  -1.1650  -2.8544   0.0939
 D92  H42   H   HCH2  0   0.242   0.3485  -2.2607  -0.5622
 D92  H31   H   HCH2  0   0.258   0.6322  -3.0448   1.7864
 D92  H32   H   HCH2  0   0.219   1.0080  -1.3425   1.6177
 D92  H2    H   HCH1  0   0.261  -1.5958  -2.5438   2.6680
 D92  HN8   H   HNH1  0   0.399   0.7300  -1.2790   3.9656
 D92  H261  H   HCH2  0   0.264  -0.0411   0.6152  10.2124
 D92  H262  H   HCH2  0   0.271   1.2552  -0.5530  10.3702
 D92  H301  H   HCH3  0   0.194   0.8623   2.5755   8.2627
 D92  H302  H   HCH3  0   0.238   2.0487   3.3711   9.3042
 D92  H303  H   HCH3  0   0.244   0.4808   2.8952   9.9547
 D92  H281  H   HCH2  0   0.246   3.4433   0.0506   9.4276
 D92  H282  H   HCH2  0   0.251   3.7907   1.7332   9.0713
 D92  H291  H   HCH2  0   0.265   3.6035   0.1149   7.0534
 D92  H292  H   HCH2  0   0.254   2.7173   1.6116   6.9025

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
 D92  CL1  C16   single    1.739  0.020  1.739
 D92  C16  C15   aromatic  1.375  0.020  1.375
 D92  C16  C17   aromatic  1.406  0.020  1.406
 D92  C17  C18   aromatic  1.377  0.020  1.377
 D92  C17  H17   single    0.930  0.020  1.080
 D92  C18  C12   aromatic  1.395  0.020  1.395
 D92  C18  H18   single    0.930  0.020  1.080
 D92  C12  C13   aromatic  1.413  0.020  1.413
 D92  C12  N11   single    1.357  0.020  1.357
 D92  N11  C10   single    1.367  0.020  1.367
 D92  N11  HN11  single    0.860  0.020  1.020
 D92  C15  C13   aromatic  1.401  0.020  1.401
 D92  C15  H15   single    0.930  0.020  1.080
 D92  C13  C14   single    1.422  0.020  1.422
 D92  C14  C10   double    1.371  0.020  1.371
 D92  C14  H14   single    0.930  0.020  1.080
 D92  C10  C9    single    1.477  0.020  1.477
 D92  C9   N7    single    1.347  0.020  1.347
 D92  C9   O19   double    1.224  0.020  1.224
 D92  N7   C1    single    1.452  0.020  1.452
 D92  N7   HN7   single    0.860  0.020  1.020
 D92  C1   C6    single    1.526  0.020  1.526
 D92  C1   C2    single    1.547  0.020  1.547
 D92  C1   H1    single    0.970  0.020  1.090
 D92  C6   C5    single    1.524  0.020  1.524
 D92  C6   H61   single    0.970  0.020  1.090
 D92  C6   H62   single    0.970  0.020  1.090
 D92  C5   C4    single    1.524  0.020  1.524
 D92  C5   H51   single    0.970  0.020  1.090
 D92  C5   H52   single    0.970  0.020  1.090
 D92  C4   C3    single    1.524  0.020  1.524
 D92  C4   H41   single    0.970  0.020  1.090
 D92  C4   H42   single    0.970  0.020  1.090
 D92  C3   C2    single    1.525  0.020  1.525
 D92  C3   H31   single    0.970  0.020  1.090
 D92  C3   H32   single    0.970  0.020  1.090
 D92  C2   N8    single    1.448  0.020  1.448
 D92  C2   H2    single    0.970  0.020  1.090
 D92  N8   C20   single    1.342  0.020  1.342
 D92  N8   HN8   single    0.890  0.020  1.040
 D92  C20  C21   single    1.482  0.020  1.482
 D92  C20  O31   double    1.221  0.020  1.221
 D92  C21  N22   double    1.294  0.020  1.294
 D92  C21  S25   single    1.718  0.020  1.718
 D92  S25  C24   single    1.713  0.020  1.713
 D92  C24  C26   single    1.502  0.020  1.502
 D92  C24  C23   double    1.367  0.020  1.367
 D92  C26  N27   single    1.450  0.020  1.450
 D92  C26  H261  single    0.970  0.020  1.090
 D92  C26  H262  single    0.970  0.020  1.090
 D92  N27  C30   single    1.449  0.020  1.449
 D92  N27  C28   single    1.454  0.020  1.454
 D92  C30  H301  single    0.970  0.020  1.090
 D92  C30  H302  single    0.970  0.020  1.090
 D92  C30  H303  single    0.970  0.020  1.090
 D92  C28  C29   single    1.535  0.020  1.535
 D92  C28  H281  single    0.970  0.020  1.090
 D92  C28  H282  single    0.970  0.020  1.090
 D92  C29  C23   single    1.492  0.020  1.492
 D92  C29  H291  single    0.970  0.020  1.090
 D92  C29  H292  single    0.970  0.020  1.090
 D92  C23  N22   single    1.360  0.020  1.360

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
 D92  C15   C16  C17   122.56  3.000
 D92  C17   C16  CL1   118.14  3.000
 D92  C15   C16  CL1   119.30  3.000
 D92  H17   C17  C18   119.81  3.000
 D92  H17   C17  C16   119.74  3.000
 D92  C18   C17  C16   120.45  3.000
 D92  H18   C18  C12   121.81  3.000
 D92  H18   C18  C17   120.44  3.000
 D92  C12   C18  C17   117.75  3.000
 D92  C13   C12  N11   107.52  3.000
 D92  N11   C12  C18   130.60  3.000
 D92  C13   C12  C18   121.88  3.000
 D92  HN11  N11  C10   123.92  3.000
 D92  HN11  N11  C12   126.54  3.000
 D92  C10   N11  C12   109.54  3.000
 D92  H15   C15  C13   120.99  3.000
 D92  H15   C15  C16   121.32  3.000
 D92  C13   C15  C16   117.69  3.000
 D92  C14   C13  C15   133.50  3.000
 D92  C14   C13  C12   106.83  3.000
 D92  C15   C13  C12   119.66  3.000
 D92  H14   C14  C10   127.19  3.000
 D92  H14   C14  C13   126.14  3.000
 D92  C10   C14  C13   106.66  3.000
 D92  C9    C10  C14   132.26  3.000
 D92  C9    C10  N11   118.25  3.000
 D92  C14   C10  N11   109.45  3.000
 D92  N7    C9   O19   124.19  3.000
 D92  O19   C9   C10   119.69  3.000
 D92  N7    C9   C10   116.11  3.000
 D92  HN7   N7   C1    117.76  3.000
 D92  HN7   N7   C9    118.30  3.000
 D92  C1    N7   C9    122.81  3.000
 D92  H1    C1   C2    108.28  3.000
 D92  H1    C1   C6    108.70  3.000
 D92  C2    C1   C6    111.05  3.000
 D92  H1    C1   N7    106.78  3.000
 D92  C2    C1   N7    109.98  3.000
 D92  C6    C1   N7    111.89  3.000
 D92  H62   C6   H61   106.64  3.000
 D92  H62   C6   C5    108.89  3.000
 D92  H61   C6   C5    111.25  3.000
 D92  H62   C6   C1    107.73  3.000
 D92  H61   C6   C1    109.24  3.000
 D92  C5    C6   C1    112.84  3.000
 D92  H52   C5   H51   105.72  3.000
 D92  H52   C5   C4    110.29  3.000
 D92  H51   C5   C4    109.79  3.000
 D92  H52   C5   C6    109.51  3.000
 D92  H51   C5   C6    110.72  3.000
 D92  C4    C5   C6    110.69  3.000
 D92  H42   C4   H41   106.59  3.000
 D92  H42   C4   C3    109.54  3.000
 D92  H41   C4   C3    109.51  3.000
 D92  H42   C4   C5    110.46  3.000
 D92  H41   C4   C5    109.26  3.000
 D92  C3    C4   C5    111.36  3.000
 D92  H32   C3   H31   106.27  3.000
 D92  H32   C3   C2    109.81  3.000
 D92  H31   C3   C2    109.13  3.000
 D92  H32   C3   C4    109.17  3.000
 D92  H31   C3   C4    110.63  3.000
 D92  C2    C3   C4    111.68  3.000
 D92  H2    C2   N8    108.77  3.000
 D92  H2    C2   C3    108.88  3.000
 D92  N8    C2   C3    109.24  3.000
 D92  H2    C2   C1    107.73  3.000
 D92  N8    C2   C1    110.24  3.000
 D92  C3    C2   C1    111.91  3.000
 D92  HN8   N8   C20   115.63  3.000
 D92  HN8   N8   C2    116.80  3.000
 D92  C20   N8   C2    123.66  3.000
 D92  C21   C20  O31   120.67  3.000
 D92  O31   C20  N8    125.70  3.000
 D92  C21   C20  N8    113.63  3.000
 D92  N22   C21  S25   115.01  3.000
 D92  S25   C21  C20   120.05  3.000
 D92  N22   C21  C20   124.73  3.000
 D92  C24   S25  C21    88.96  3.000
 D92  C23   C24  C26   123.09  3.000
 D92  C23   C24  S25   109.90  3.000
 D92  C26   C24  S25   127.00  3.000
 D92  H262  C26  H261  106.50  3.000
 D92  H262  C26  N27   109.37  3.000
 D92  H261  C26  N27   109.40  3.000
 D92  H262  C26  C24   109.51  3.000
 D92  H261  C26  C24   111.26  3.000
 D92  N27   C26  C24   110.70  3.000
 D92  C28   N27  C30   113.03  3.000
 D92  C28   N27  C26   110.98  3.000
 D92  C30   N27  C26   112.72  3.000
 D92  H303  C30  H302  107.85  3.000
 D92  H303  C30  H301  107.28  3.000
 D92  H302  C30  H301  107.64  3.000
 D92  H303  C30  N27   109.80  3.000
 D92  H302  C30  N27   109.55  3.000
 D92  H301  C30  N27   114.50  3.000
 D92  H282  C28  H281  106.84  3.000
 D92  H282  C28  C29   109.84  3.000
 D92  H281  C28  C29   109.11  3.000
 D92  H282  C28  N27   108.96  3.000
 D92  H281  C28  N27   107.67  3.000
 D92  C29   C28  N27   114.16  3.000
 D92  H292  C29  H291  105.91  3.000
 D92  H292  C29  C23   109.28  3.000
 D92  H291  C29  C23   110.50  3.000
 D92  H292  C29  C28   111.51  3.000
 D92  H291  C29  C28   109.72  3.000
 D92  C23   C29  C28   109.85  3.000
 D92  N22   C23  C29   122.86  3.000
 D92  N22   C23  C24   114.93  3.000
 D92  C29   C23  C24   122.17  3.000
 D92  C23   N22  C21   111.20  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
 D92  CONST_01  C12   C13  C15  C16     0.00   0.0  0
 D92  CONST_02  C12   C18  C17  C16     0.00   0.0  0
 D92  CONST_03  C13   C15  C16  C17     0.00   0.0  0
 D92  CONST_04  C13   C12  C18  C17     0.00   0.0  0
 D92  CONST_05  C15   C16  C17  C18     0.00   0.0  0
 D92  CONST_06  C15   C13  C12  C18     0.00   0.0  0
 D92  CONST_07  C13   C15  C16  CL1   180.00   0.0  0
 D92  CONST_08  C18   C17  C16  CL1   180.00   0.0  0
 D92  CONST_09  H18   C18  C17  C16   180.00   0.0  0
 D92  CONST_10  H15   C15  C16  C17   180.00   0.0  0
 D92  CONST_11  H17   C17  C18  C12   180.00   0.0  0
 D92  CONST_12  C1    N7   C9   C10   180.00   0.0  0
 D92  CONST_14  C1    N7   C9   O19     0.00   0.0  0
 D92  CONST_16  HN7   N7   C9   C10     0.00   0.0  0
 D92  CONST_17  HN8   N8   C20  C21     0.00   0.0  0
 D92  Var_01    C4    C5   C6   C1     55.26  30.0  1
 D92  Var_02    C3    C4   C5   C6    -56.09  30.0  1
 D92  Var_03    C2    C3   C4   C5     56.08  30.0  1
 D92  Var_04    N27   C26  C24  S25  -157.99  30.0  1
 D92  Var_05    C28   N27  C26  C24   -50.52  30.0  1
 D92  Var_06    C28   C29  C23  C24    10.32  30.0  1
 D92  Var_07    C29   C28  N27  C26    63.76  30.0  1
 D92  Var_08    C23   C29  C28  N27   -40.98  30.0  1
 D92  Var_09    N7    C9   C10  N11   177.33  30.0  2
 D92  Var_10    N22   C21  C20  N8      5.51  30.0  2
 D92  Var_11    H301  C30  N27  C26   -60.42  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
 D92  chir_01  C1  N7  C6  C2  negativ
 D92  chir_02  C2  N8  C3  C1  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
 D92  plan-1  CL1   0.020
 D92  plan-1  C16   0.020
 D92  plan-1  C17   0.020
 D92  plan-1  C18   0.020
 D92  plan-1  C12   0.020
 D92  plan-1  N11   0.020
 D92  plan-1  C15   0.020
 D92  plan-1  C13   0.020
 D92  plan-1  C14   0.020
 D92  plan-1  C10   0.020
 D92  plan-1  C9    0.020
 D92  plan-1  H17   0.020
 D92  plan-1  H18   0.020
 D92  plan-1  HN11  0.020
 D92  plan-1  H15   0.020
 D92  plan-1  H14   0.020
 D92  plan-2  C20   0.020
 D92  plan-2  C21   0.020
 D92  plan-2  S25   0.020
 D92  plan-2  C24   0.020
 D92  plan-2  C26   0.020
 D92  plan-2  C29   0.020
 D92  plan-2  C23   0.020
 D92  plan-2  N22   0.020
 D92  plan-3  C10   0.020
 D92  plan-3  C9    0.020
 D92  plan-3  O19   0.020
 D92  plan-3  N7    0.020
 D92  plan-3  C1    0.020
 D92  plan-3  HN7   0.020
 D92  plan-4  C2    0.020
 D92  plan-4  N8    0.020
 D92  plan-4  C20   0.020
 D92  plan-4  O31   0.020
 D92  plan-4  C21   0.020
 D92  plan-4  HN8   0.020

