# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:23:36 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]4C[C@H]5CC[C@@H]4C5
#
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
 0UJ  0UJ  N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide  ligand  46  25  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0UJ
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
 0UJ  C4   C  CH2   0  -0.411   1.7020   0.9565   0.9483
 0UJ  C14  C  CH2   0  -0.455  -1.0765  -2.3601   0.8279
 0UJ  C5   C  CR5   0   0.414   0.2230   0.9945   0.7442
 0UJ  C11  C  CH2   0  -0.448   1.2218  -2.4318   1.3690
 0UJ  C7   C  CH1   0  -0.055  -0.3332  -1.4039  -0.1528
 0UJ  C9   C  CH1   0  -0.319   1.1100  -1.9244  -0.0745
 0UJ  C12  C  CH1   0  -0.253   0.0065  -3.3540   1.2603
 0UJ  N3   N  NC1   0  -0.749   2.3681   1.3006  -0.3102
 0UJ  S2   S  S     0   1.352   4.0106   1.4486  -0.3274
 0UJ  N6   N  NR5   0  -0.564  -0.5643   0.0071   0.1865
 0UJ  C15  C  CH2   0  -0.442   1.1342  -3.2477  -0.8599
 0UJ  C16  C  CH2   0  -0.436   0.3700  -4.2331   0.0592
 0UJ  C17  C  CR56  0   0.374  -1.8180   0.5453   0.0853
 0UJ  C18  C  CR56  0   0.005  -3.0464   0.0917  -0.4154
 0UJ  C19  C  CR15  0  -0.460  -3.6043  -1.0537  -1.0538
 0UJ  C20  C  CR15  0  -0.007  -4.9234  -0.7689  -1.2772
 0UJ  N21  N  NR15  0  -0.655  -5.2104   0.4808  -0.8183
 0UJ  C23  C  CR56  0   0.419  -4.0873   1.0411  -0.2900
 0UJ  N24  N  N     0  -0.430  -4.0303   2.2711   0.2275
 0UJ  C25  C  CR16  0  -0.139  -2.8571   2.6663   0.6728
 0UJ  C26  C  CR56  0   0.018  -1.7287   1.8354   0.6133
 0UJ  N27  N  N     0  -0.453  -0.4427   2.0825   1.0068
 0UJ  O28  O  OS    0  -0.662   4.3713   1.9130  -1.6561
 0UJ  O29  O  OS    0  -0.669   4.3674   2.2409   0.8392
 0UJ  H1   H  HCH2  0   0.310   1.9257   1.7313   1.6778
 0UJ  H2   H  HCH2  0   0.272   2.0425   0.0094   1.3670
 0UJ  H4   H  HCH2  0   0.250  -1.9330  -2.8504   0.3653
 0UJ  H5   H  HCH2  0   0.251   2.1604  -2.9543   1.5651
 0UJ  H6   H  HCH2  0   0.244   1.0873  -1.6638   2.1336
 0UJ  H7   H  HCH1  0   0.275  -0.6979  -1.5133  -1.1760
 0UJ  H8   H  HCH1  0   0.234   1.8667  -1.2325  -0.4370
 0UJ  H9   H  HCH1  0   0.239  -0.2566  -3.9077   2.1612
 0UJ  H10  H  HNC1  0   0.425   2.0076   0.8443  -1.1415
 0UJ  H11  H  HCH3  0   0.293   4.3719  -0.8123  -0.9460
 0UJ  H12  H  HCH3  0   0.317   5.7650  -0.1038  -0.0930
 0UJ  H13  H  HCH3  0   0.290   4.3330  -0.6072   0.8303
 0UJ  H14  H  HCH2  0   0.243   0.6859  -3.1462  -1.8496
 0UJ  H15  H  HCH2  0   0.249   2.1668  -3.5655  -1.0082
 0UJ  H16  H  HCH2  0   0.241   1.0067  -5.0666   0.3608
 0UJ  H17  H  HCH2  0   0.233  -0.5139  -4.6574  -0.4199
 0UJ  H18  H  HCR5  0   0.249  -3.1101  -1.9692  -1.3324
 0UJ  H19  H  HCR5  0   0.288  -5.6866  -1.3752  -1.7365
 0UJ  H20  H  HNR5  0   0.412  -6.1133   0.9251  -0.8592
 0UJ  H21  H  HCR6  0   0.260  -2.7849   3.6645   1.0913
 0UJ  H3   H  HCH2  0   0.259  -1.4452  -1.8003   1.6897
 0UJ  C1   C  CH3   0  -0.811   4.6793  -0.1858  -0.1117

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
 0UJ  O29  S2   double    1.455  0.020  1.455
 0UJ  O28  S2   double    1.453  0.020  1.453
 0UJ  S2   C1   single    1.779  0.020  1.779
 0UJ  S2   N3   single    1.649  0.020  1.649
 0UJ  N3   C4   single    1.465  0.020  1.465
 0UJ  N27  C26  aromatic  1.367  0.020  1.367
 0UJ  N27  C5   aromatic  1.302  0.020  1.302
 0UJ  C25  C26  aromatic  1.403  0.020  1.403
 0UJ  C25  N24  aromatic  1.316  0.020  1.316
 0UJ  C4   C5   single    1.494  0.020  1.494
 0UJ  C26  C17  aromatic  1.397  0.020  1.397
 0UJ  C5   N6   aromatic  1.381  0.020  1.381
 0UJ  N24  C23  aromatic  1.336  0.020  1.336
 0UJ  C17  N6   aromatic  1.368  0.020  1.368
 0UJ  C17  C18  aromatic  1.402  0.020  1.402
 0UJ  N6   C7   single    1.469  0.020  1.469
 0UJ  C23  C18  aromatic  1.414  0.020  1.414
 0UJ  C23  N21  aromatic  1.362  0.020  1.362
 0UJ  C18  C19  aromatic  1.425  0.020  1.425
 0UJ  C14  C7   single    1.558  0.020  1.558
 0UJ  C14  C12  single    1.532  0.020  1.532
 0UJ  C7   C9   single    1.536  0.020  1.536
 0UJ  N21  C20  aromatic  1.362  0.020  1.362
 0UJ  C19  C20  aromatic  1.368  0.020  1.368
 0UJ  C12  C16  single    1.532  0.020  1.532
 0UJ  C12  C11  single    1.529  0.020  1.529
 0UJ  C9   C15  single    1.539  0.020  1.539
 0UJ  C9   C11  single    1.534  0.020  1.534
 0UJ  C16  C15  single    1.549  0.020  1.549
 0UJ  C4   H1   single    0.970  0.020  1.090
 0UJ  C4   H2   single    0.970  0.020  1.090
 0UJ  C14  H3   single    0.970  0.020  1.090
 0UJ  C14  H4   single    0.970  0.020  1.090
 0UJ  C11  H5   single    0.970  0.020  1.090
 0UJ  C11  H6   single    0.970  0.020  1.090
 0UJ  C7   H7   single    0.970  0.020  1.090
 0UJ  C9   H8   single    0.970  0.020  1.090
 0UJ  C12  H9   single    0.970  0.020  1.090
 0UJ  N3   H10  single    0.890  0.020  1.040
 0UJ  C1   H11  single    0.970  0.020  1.090
 0UJ  C1   H12  single    0.970  0.020  1.090
 0UJ  C1   H13  single    0.970  0.020  1.090
 0UJ  C15  H14  single    0.970  0.020  1.090
 0UJ  C15  H15  single    0.970  0.020  1.090
 0UJ  C16  H16  single    0.970  0.020  1.090
 0UJ  C16  H17  single    0.970  0.020  1.090
 0UJ  C19  H18  single    0.930  0.020  1.080
 0UJ  C20  H19  single    0.930  0.020  1.080
 0UJ  N21  H20  single    0.860  0.020  1.020
 0UJ  C25  H21  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
 0UJ  H2   C4   H1   107.29  3.000
 0UJ  H2   C4   N3   113.08  3.000
 0UJ  H1   C4   N3   108.39  3.000
 0UJ  H2   C4   C5   112.58  3.000
 0UJ  H1   C4   C5   106.09  3.000
 0UJ  N3   C4   C5   109.08  3.000
 0UJ  H4   C14  H3   107.48  3.000
 0UJ  H4   C14  C12  112.55  3.000
 0UJ  H3   C14  C12  110.40  3.000
 0UJ  H4   C14  C7   112.56  3.000
 0UJ  H3   C14  C7   110.07  3.000
 0UJ  C12  C14  C7   103.80  3.000
 0UJ  N27  C5   N6   112.80  3.000
 0UJ  N6   C5   C4   127.00  3.000
 0UJ  N27  C5   C4   120.00  3.000
 0UJ  H6   C11  H5   108.46  3.000
 0UJ  H6   C11  C12  112.08  3.000
 0UJ  H5   C11  C12  114.03  3.000
 0UJ  H6   C11  C9   114.66  3.000
 0UJ  H5   C11  C9   112.94  3.000
 0UJ  C12  C11  C9    94.28  3.000
 0UJ  H7   C7   N6   105.08  3.000
 0UJ  H7   C7   C9   109.12  3.000
 0UJ  N6   C7   C9   117.48  3.000
 0UJ  H7   C7   C14  111.65  3.000
 0UJ  C9   C7   C14  102.01  3.000
 0UJ  N6   C7   C14  111.65  3.000
 0UJ  H8   C9   C15  111.47  3.000
 0UJ  H8   C9   C7   114.90  3.000
 0UJ  C15  C9   C7   106.27  3.000
 0UJ  H8   C9   C11  118.25  3.000
 0UJ  C15  C9   C11  101.23  3.000
 0UJ  C7   C9   C11  103.21  3.000
 0UJ  H9   C12  C16  114.44  3.000
 0UJ  H9   C12  C11  116.07  3.000
 0UJ  C16  C12  C11  102.31  3.000
 0UJ  H9   C12  C14  113.10  3.000
 0UJ  C11  C12  C14  100.99  3.000
 0UJ  C16  C12  C14  108.58  3.000
 0UJ  H10  N3   S2   112.69  3.000
 0UJ  H10  N3   C4   115.89  3.000
 0UJ  S2   N3   C4   118.87  3.000
 0UJ  O29  S2   O28  119.89  3.000
 0UJ  O28  S2   C1   108.13  3.000
 0UJ  O29  S2   C1   108.12  3.000
 0UJ  C1   S2   N3   106.90  3.000
 0UJ  O28  S2   N3   106.59  3.000
 0UJ  O29  S2   N3   106.55  3.000
 0UJ  C17  N6   C7   120.32  3.000
 0UJ  C7   N6   C5   133.65  3.000
 0UJ  C17  N6   C5   105.73  3.000
 0UJ  H15  C15  H14  107.02  3.000
 0UJ  H15  C15  C16  111.25  3.000
 0UJ  H14  C15  C16  113.25  3.000
 0UJ  H15  C15  C9   109.56  3.000
 0UJ  H14  C15  C9   112.11  3.000
 0UJ  C16  C15  C9   103.68  3.000
 0UJ  H17  C16  H16  107.28  3.000
 0UJ  H17  C16  C15  112.73  3.000
 0UJ  H16  C16  C15  111.22  3.000
 0UJ  H17  C16  C12  112.03  3.000
 0UJ  H16  C16  C12  111.10  3.000
 0UJ  C15  C16  C12  102.54  3.000
 0UJ  C26  C17  C18  119.33  3.000
 0UJ  C18  C17  N6   134.60  3.000
 0UJ  C26  C17  N6   106.07  3.000
 0UJ  C23  C18  C19  106.92  3.000
 0UJ  C19  C18  C17  139.74  3.000
 0UJ  C23  C18  C17  113.33  3.000
 0UJ  H18  C19  C20  125.26  3.000
 0UJ  H18  C19  C18  128.28  3.000
 0UJ  C20  C19  C18  106.46  3.000
 0UJ  H19  C20  N21  120.71  3.000
 0UJ  H19  C20  C19  129.46  3.000
 0UJ  N21  C20  C19  109.83  3.000
 0UJ  H20  N21  C23  125.00  3.000
 0UJ  H20  N21  C20  125.46  3.000
 0UJ  C23  N21  C20  109.54  3.000
 0UJ  N24  C23  N21  124.36  3.000
 0UJ  N21  C23  C18  107.24  3.000
 0UJ  N24  C23  C18  128.39  3.000
 0UJ  C25  N24  C23  116.48  3.000
 0UJ  H21  C25  C26  120.52  3.000
 0UJ  H21  C25  N24  117.80  3.000
 0UJ  C26  C25  N24  121.67  3.000
 0UJ  N27  C26  C25  129.59  3.000
 0UJ  C25  C26  C17  120.78  3.000
 0UJ  N27  C26  C17  109.63  3.000
 0UJ  C26  N27  C5   105.77  3.000
 0UJ  H13  C1   H12  109.36  3.000
 0UJ  H13  C1   H11  110.54  3.000
 0UJ  H12  C1   H11  109.77  3.000
 0UJ  H13  C1   S2   109.94  3.000
 0UJ  H12  C1   S2   107.92  3.000
 0UJ  H11  C1   S2   109.27  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
 0UJ  CONST_01  C25  C26  N27  C5   180.00   0.0  0
 0UJ  CONST_02  C17  C26  N27  C5     0.00   0.0  0
 0UJ  CONST_03  C26  C17  N6   C5     0.00   0.0  0
 0UJ  CONST_04  C18  C17  N6   C5   180.00   0.0  0
 0UJ  CONST_05  C26  N27  C5   N6     0.00   0.0  0
 0UJ  CONST_06  N27  C26  C17  N6     0.00   0.0  0
 0UJ  CONST_07  C25  C26  C17  N6   180.00   0.0  0
 0UJ  CONST_08  C23  C18  C17  N6   180.00   0.0  0
 0UJ  CONST_09  C19  C18  C17  N6     0.00   0.0  0
 0UJ  CONST_10  N24  C25  C26  C17    0.00   0.0  0
 0UJ  CONST_11  N27  C5   N6   C17    0.00   0.0  0
 0UJ  CONST_12  N24  C23  C18  C17    0.00   0.0  0
 0UJ  CONST_13  N21  C23  C18  C17  180.00   0.0  0
 0UJ  CONST_14  C20  C19  C18  C17  180.00   0.0  0
 0UJ  CONST_15  N27  C26  C17  C18  180.00   0.0  0
 0UJ  CONST_16  C25  C26  C17  C18    0.00   0.0  0
 0UJ  CONST_17  C25  N24  C23  C18    0.00   0.0  0
 0UJ  CONST_18  C20  N21  C23  C18    0.00   0.0  0
 0UJ  CONST_19  N21  C20  C19  C18    0.00   0.0  0
 0UJ  CONST_20  C26  C17  C18  C19  180.00   0.0  0
 0UJ  CONST_21  N24  C23  C18  C19  180.00   0.0  0
 0UJ  CONST_22  N21  C23  C18  C19    0.00   0.0  0
 0UJ  CONST_23  C23  N21  C20  C19    0.00   0.0  0
 0UJ  CONST_24  N24  C23  N21  C20  180.00   0.0  0
 0UJ  CONST_25  C23  C18  C19  C20    0.00   0.0  0
 0UJ  CONST_26  C25  N24  C23  N21  180.00   0.0  0
 0UJ  CONST_27  C26  C25  N24  C23    0.00   0.0  0
 0UJ  CONST_28  C26  C17  C18  C23    0.00   0.0  0
 0UJ  CONST_29  N27  C26  C25  N24  180.00   0.0  0
 0UJ  CONST_30  N27  C5   N6   C7   180.00   0.0  0
 0UJ  CONST_31  C26  C17  N6   C7   180.00   0.0  0
 0UJ  CONST_32  C18  C17  N6   C7     0.00   0.0  0
 0UJ  CONST_33  C26  N27  C5   C4   180.00   0.0  0
 0UJ  CONST_34  C17  N6   C5   C4   180.00   0.0  0
 0UJ  CONST_35  C7   N6   C5   C4     0.00   0.0  0
 0UJ  CONST_36  H21  C25  C26  C17  180.00   0.0  0
 0UJ  CONST_37  H18  C19  C18  C17    0.00   0.0  0
 0UJ  CONST_38  H20  N21  C23  C18  180.00   0.0  0
 0UJ  CONST_39  H19  C20  C19  C18  180.00   0.0  0
 0UJ  Var_01    C12  C16  C15  C9    -0.19  30.0  1
 0UJ  Var_02    N27  C5   C4   N3   -93.22  30.0  2
 0UJ  Var_03    S2   N3   C4   C5   175.20  30.0  1
 0UJ  Var_04    O29  S2   N3   C4   -45.62  30.0  2
 0UJ  Var_05    H11  C1   S2   N3    62.22  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
 0UJ  chir_01  C7   N6   C14  C9   positiv
 0UJ  chir_02  C9   C11  C15  C7   negativ
 0UJ  chir_03  C12  C14  C16  C11  negativ

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
 0UJ  plan-1  C4   0.020
 0UJ  plan-1  C5   0.020
 0UJ  plan-1  C7   0.020
 0UJ  plan-1  N6   0.020
 0UJ  plan-1  C17  0.020
 0UJ  plan-1  C18  0.020
 0UJ  plan-1  C19  0.020
 0UJ  plan-1  C20  0.020
 0UJ  plan-1  N21  0.020
 0UJ  plan-1  C23  0.020
 0UJ  plan-1  N24  0.020
 0UJ  plan-1  C25  0.020
 0UJ  plan-1  C26  0.020
 0UJ  plan-1  N27  0.020
 0UJ  plan-1  H18  0.020
 0UJ  plan-1  H19  0.020
 0UJ  plan-1  H20  0.020
 0UJ  plan-1  H21  0.020

