# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:22:01 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 6-chloro-N-[(3S)-1-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(ccc1N2CC[C@H](N[S](=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)[C@@H]5CCCN5
#
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
 930  930  6-chloro-N-[(3S)-1-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-2-oxo-pyrrolidin-3-yl]naphthalene-2-sulfonamide  ligand  56  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_930
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
 930  F2    F   F     0  -0.310  -1.3074  -1.9940   1.6252
 930  C21   C   CR6   0   0.574  -1.9199  -1.4702   0.5520
 930  C15   C   CR6   0   0.153  -1.5378  -1.9004  -0.7110
 930  C22   C   CR16  0  -0.263  -2.2088  -1.3597  -1.8026
 930  C26   C   CR16  0  -0.325  -3.2032  -0.4132  -1.6224
 930  C27   C   CR6   0   0.119  -3.5523   0.0255  -0.3476
 930  C28   C   CH1   0  -0.095  -4.5675   1.1225  -0.1826
 930  C7    C   CH2   0  -0.451  -3.9468   2.5193  -0.3813
 930  C11   C   CH2   0  -0.455  -4.7515   3.4428   0.5516
 930  C8    C   CH2   0  -0.288  -5.7585   2.5111   1.2344
 930  N4    N   NH1   0  -0.615  -5.1199   1.2063   1.1553
 930  C24   C   CR16  0  -0.479  -2.9038  -0.5253   0.7503
 930  N2    N   NT    0  -0.567  -0.4836  -2.8170  -0.8722
 930  C50   C   C     0   0.552   0.6554  -2.5057  -1.5435
 930  O3    O   O     0  -0.437   0.8570  -1.5099  -2.2019
 930  C12   C   CH1   0  -0.212   1.6543  -3.6312  -1.2653
 930  C13   C   CH2   0  -0.514   0.7260  -4.8064  -0.9998
 930  C14   C   CH2   0  -0.281  -0.4784  -4.1625  -0.3098
 930  N1    N   NC1   0  -0.748   2.4310  -3.3568  -0.0590
 930  S1    S   S     0   1.388   3.4258  -2.0627   0.1192
 930  O2    O   OS    0  -0.656   4.1499  -2.3023   1.3563
 930  O1    O   OS    0  -0.646   4.1428  -1.8963  -1.1326
 930  C6    C   CR6   0  -0.212   2.4054  -0.6388   0.3743
 930  C16   C   CR16  0  -0.239   1.5581  -0.6167   1.5025
 930  C18   C   CR16  0  -0.301   0.7244   0.4458   1.6936
 930  C17   C   CR66  0   0.132   0.7102   1.5274   0.7822
 930  C4    C   CR66  0   0.141   1.5834   1.5009  -0.3329
 930  C5    C   CR16  0  -0.262   2.4295   0.3881  -0.5243
 930  C9    C   CR16  0  -0.266  -0.1542   2.6297   0.9596
 930  C1    C   CR6   0  -0.042  -0.1297   3.6554   0.0577
 930  CL1   CL  CL    0  -0.108  -1.1871   5.0095   0.2670
 930  C2    C   CR16  0  -0.213   0.7357   3.6473  -1.0540
 930  C3    C   CR16  0  -0.315   1.5744   2.5847  -1.2394
 930  H24   H   HCR6  0   0.268  -3.1589  -0.2095   1.7534
 930  H22   H   HCR6  0   0.269  -1.9520  -1.6909  -2.7997
 930  H26   H   HCR6  0   0.251  -3.7131  -0.0083  -2.4883
 930  H28   H   HCH1  0   0.226  -5.3528   0.9797  -0.9431
 930  H71C  H   HCH2  0   0.244  -2.8942   2.5008  -0.0985
 930  H72C  H   HCH2  0   0.237  -3.9929   2.8217  -1.4272
 930  H4    H   HNH1  0   0.350  -5.7770   0.4568   1.3329
 930  H111  H   HCH2  0   0.231  -4.0927   3.9134   1.2815
 930  H112  H   HCH2  0   0.234  -5.2559   4.2439   0.0127
 930  H81C  H   HCH2  0   0.229  -5.9572   2.7869   2.2716
 930  H82C  H   HCH2  0   0.198  -6.7168   2.5406   0.6971
 930  H141  H   HCH2  0   0.253  -0.3675  -4.1476   0.7758
 930  H142  H   HCH2  0   0.274  -1.4104  -4.6758  -0.5441
 930  H12   H   HCH1  0   0.305   2.3286  -3.7848  -2.1061
 930  H131  H   HCH2  0   0.286   0.4256  -5.2380  -1.9548
 930  H132  H   HCH2  0   0.285   1.1854  -5.5935  -0.4038
 930  H1    H   HNC1  0   0.426   2.0478  -3.6980   0.8149
 930  H16   H   HCR6  0   0.282   1.5609  -1.4324   2.2130
 930  H5    H   HCR6  0   0.280   3.0787   0.3640  -1.3887
 930  H18   H   HCR6  0   0.270   0.0646   0.4670   2.5514
 930  H9    H   HCR6  0   0.281  -0.8275   2.6480   1.8069
 930  H3    H   HCR6  0   0.273   2.2401   2.5691  -2.0931
 930  H2    H   HCR6  0   0.286   0.7304   4.4742  -1.7506

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
 930  F2   C21   single    1.342  0.020  1.342
 930  C21  C15   aromatic  1.388  0.020  1.388
 930  C21  C24   aromatic  1.378  0.020  1.378
 930  C15  C22   aromatic  1.391  0.020  1.391
 930  C15  N2    single    1.406  0.020  1.406
 930  C22  C26   aromatic  1.385  0.020  1.385
 930  C26  C27   aromatic  1.393  0.020  1.393
 930  C27  C28   single    1.504  0.020  1.504
 930  C27  C24   aromatic  1.389  0.020  1.389
 930  C28  C7    single    1.541  0.020  1.541
 930  C28  N4    single    1.450  0.020  1.450
 930  C7   C11   single    1.540  0.020  1.540
 930  C11  C8    single    1.532  0.020  1.532
 930  C8   N4    single    1.455  0.020  1.455
 930  N2   C50   single    1.358  0.020  1.358
 930  N2   C14   single    1.458  0.020  1.458
 930  C50  O3    double    1.211  0.020  1.211
 930  C50  C12   single    1.530  0.020  1.530
 930  C12  C13   single    1.521  0.020  1.521
 930  C12  N1    single    1.461  0.020  1.461
 930  C13  C14   single    1.530  0.020  1.530
 930  N1   S1    single    1.642  0.020  1.642
 930  S1   O2    double    1.453  0.020  1.453
 930  S1   O1    double    1.452  0.020  1.452
 930  S1   C6    single    1.770  0.020  1.770
 930  C6   C16   aromatic  1.411  0.020  1.411
 930  C6   C5    aromatic  1.365  0.020  1.365
 930  C16  C18   aromatic  1.364  0.020  1.364
 930  C18  C17   aromatic  1.415  0.020  1.415
 930  C17  C4    aromatic  1.417  0.020  1.417
 930  C17  C9    aromatic  1.412  0.020  1.412
 930  C4   C5    aromatic  1.411  0.020  1.411
 930  C4   C3    aromatic  1.413  0.020  1.413
 930  C9   C1    aromatic  1.366  0.020  1.366
 930  C1   CL1   single    1.731  0.020  1.731
 930  C1   C2    aromatic  1.409  0.020  1.409
 930  C2   C3    aromatic  1.366  0.020  1.366
 930  C24  H24   single    0.930  0.020  1.080
 930  C22  H22   single    0.930  0.020  1.080
 930  C26  H26   single    0.930  0.020  1.080
 930  C28  H28   single    0.970  0.020  1.090
 930  C7   H71C  single    0.970  0.020  1.090
 930  C7   H72C  single    0.970  0.020  1.090
 930  N4   H4    single    0.890  0.020  1.040
 930  C11  H111  single    0.970  0.020  1.090
 930  C11  H112  single    0.970  0.020  1.090
 930  C8   H81C  single    0.970  0.020  1.090
 930  C8   H82C  single    0.970  0.020  1.090
 930  C14  H141  single    0.970  0.020  1.090
 930  C14  H142  single    0.970  0.020  1.090
 930  C12  H12   single    0.970  0.020  1.090
 930  C13  H131  single    0.970  0.020  1.090
 930  C13  H132  single    0.970  0.020  1.090
 930  N1   H1    single    0.890  0.020  1.040
 930  C16  H16   single    0.930  0.020  1.080
 930  C5   H5    single    0.930  0.020  1.080
 930  C18  H18   single    0.930  0.020  1.080
 930  C9   H9    single    0.930  0.020  1.080
 930  C3   H3    single    0.930  0.020  1.080
 930  C2   H2    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
 930  C24   C21  C15   122.68  3.000
 930  C24   C21  F2    118.57  3.000
 930  C15   C21  F2    118.76  3.000
 930  N2    C15  C22   121.67  3.000
 930  N2    C15  C21   120.85  3.000
 930  C22   C15  C21   117.45  3.000
 930  H22   C22  C26   119.99  3.000
 930  H22   C22  C15   119.34  3.000
 930  C26   C22  C15   120.67  3.000
 930  H26   C26  C27   119.73  3.000
 930  H26   C26  C22   119.30  3.000
 930  C27   C26  C22   120.96  3.000
 930  C24   C27  C28   121.18  3.000
 930  C24   C27  C26   118.79  3.000
 930  C28   C27  C26   119.96  3.000
 930  H28   C28  N4    111.89  3.000
 930  H28   C28  C7    108.37  3.000
 930  N4    C28  C7    102.71  3.000
 930  H28   C28  C27   108.10  3.000
 930  N4    C28  C27   113.62  3.000
 930  C7    C28  C27   112.03  3.000
 930  H72C  C7   H71C  107.13  3.000
 930  H72C  C7   C11   113.14  3.000
 930  H71C  C7   C11   110.96  3.000
 930  H72C  C7   C28   110.99  3.000
 930  H71C  C7   C28   109.87  3.000
 930  C11   C7   C28   104.77  3.000
 930  H112  C11  H111  107.07  3.000
 930  H112  C11  C8    111.30  3.000
 930  H111  C11  C8    111.17  3.000
 930  H112  C11  C7    112.54  3.000
 930  H111  C11  C7    110.41  3.000
 930  C8    C11  C7    104.41  3.000
 930  H82C  C8   H81C  107.40  3.000
 930  H82C  C8   N4    112.34  3.000
 930  H81C  C8   N4    110.99  3.000
 930  H82C  C8   C11   109.81  3.000
 930  H81C  C8   C11   112.92  3.000
 930  N4    C8   C11   103.45  3.000
 930  H4    N4   C8    111.68  3.000
 930  H4    N4   C28   111.49  3.000
 930  C8    N4   C28   105.62  3.000
 930  H24   C24  C27   120.46  3.000
 930  H24   C24  C21   120.11  3.000
 930  C27   C24  C21   119.43  3.000
 930  C14   N2   C50   113.52  3.000
 930  C14   N2   C15   124.04  3.000
 930  C50   N2   C15   122.40  3.000
 930  C12   C50  O3    126.52  3.000
 930  C12   C50  N2    106.79  3.000
 930  O3    C50  N2    126.65  3.000
 930  H12   C12  N1    109.57  3.000
 930  H12   C12  C13   113.81  3.000
 930  N1    C12  C13   108.99  3.000
 930  H12   C12  C50   111.57  3.000
 930  N1    C12  C50   111.04  3.000
 930  C13   C12  C50   101.63  3.000
 930  H132  C13  H131  108.03  3.000
 930  H132  C13  C14   112.92  3.000
 930  H131  C13  C14   110.16  3.000
 930  H132  C13  C12   113.36  3.000
 930  H131  C13  C12   108.73  3.000
 930  C14   C13  C12   103.53  3.000
 930  H142  C14  H141  107.90  3.000
 930  H142  C14  C13   112.22  3.000
 930  H141  C14  C13   111.98  3.000
 930  H142  C14  N2    110.41  3.000
 930  H141  C14  N2    111.80  3.000
 930  C13   C14  N2    102.54  3.000
 930  H1    N1   S1    113.63  3.000
 930  H1    N1   C12   116.61  3.000
 930  S1    N1   C12   124.04  3.000
 930  C6    S1   O1    108.46  3.000
 930  C6    S1   O2    107.29  3.000
 930  O1    S1   O2    120.44  3.000
 930  C6    S1   N1    107.47  3.000
 930  O1    S1   N1    107.21  3.000
 930  O2    S1   N1    105.33  3.000
 930  C5    C6   C16   121.68  3.000
 930  C5    C6   S1    120.01  3.000
 930  C16   C6   S1    118.29  3.000
 930  H16   C16  C18   119.80  3.000
 930  H16   C16  C6    120.78  3.000
 930  C18   C16  C6    119.42  3.000
 930  H18   C18  C17   119.31  3.000
 930  H18   C18  C16   119.93  3.000
 930  C17   C18  C16   120.76  3.000
 930  C9    C17  C4    119.40  3.000
 930  C9    C17  C18   121.47  3.000
 930  C4    C17  C18   119.12  3.000
 930  C3    C4   C5    121.45  3.000
 930  C3    C4   C17   119.12  3.000
 930  C5    C4   C17   119.42  3.000
 930  H5    C5   C4    119.08  3.000
 930  H5    C5   C6    121.35  3.000
 930  C4    C5   C6    119.57  3.000
 930  H9    C9   C1    121.01  3.000
 930  H9    C9   C17   119.50  3.000
 930  C1    C9   C17   119.48  3.000
 930  C2    C1   CL1   118.37  3.000
 930  C2    C1   C9    121.85  3.000
 930  CL1   C1   C9    119.78  3.000
 930  H2    C2   C3    120.69  3.000
 930  H2    C2   C1    120.06  3.000
 930  C3    C2   C1    119.24  3.000
 930  H3    C3   C2    119.71  3.000
 930  H3    C3   C4    119.40  3.000
 930  C2    C3   C4    120.89  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
 930  CONST_01  C26  C22  C15  C21     0.00   0.0  0
 930  CONST_02  C26  C27  C24  C21     0.00   0.0  0
 930  CONST_03  C27  C24  C21  C15     0.00   0.0  0
 930  CONST_04  C27  C26  C22  C15     0.00   0.0  0
 930  CONST_05  C24  C21  C15  C22     0.00   0.0  0
 930  CONST_06  C24  C27  C26  C22     0.00   0.0  0
 930  CONST_07  C17  C18  C16  C6      0.00   0.0  0
 930  CONST_08  C17  C4   C5   C6      0.00   0.0  0
 930  CONST_09  C3   C4   C5   C6    180.00   0.0  0
 930  CONST_10  C4   C5   C6   C16     0.00   0.0  0
 930  CONST_11  C4   C17  C18  C16     0.00   0.0  0
 930  CONST_12  C9   C17  C18  C16   180.00   0.0  0
 930  CONST_13  C5   C6   C16  C18     0.00   0.0  0
 930  CONST_14  C5   C4   C17  C18     0.00   0.0  0
 930  CONST_15  C3   C4   C17  C18   180.00   0.0  0
 930  CONST_16  C1   C9   C17  C18   180.00   0.0  0
 930  CONST_17  C2   C3   C4   C17     0.00   0.0  0
 930  CONST_18  C2   C1   C9   C17     0.00   0.0  0
 930  CONST_19  C1   C9   C17  C4      0.00   0.0  0
 930  CONST_20  C1   C2   C3   C4      0.00   0.0  0
 930  CONST_21  C9   C17  C4   C5    180.00   0.0  0
 930  CONST_22  C2   C3   C4   C5    180.00   0.0  0
 930  CONST_23  C3   C4   C17  C9      0.00   0.0  0
 930  CONST_24  C3   C2   C1   C9      0.00   0.0  0
 930  CONST_25  C28  C27  C24  C21   180.00   0.0  0
 930  CONST_26  C28  C27  C26  C22   180.00   0.0  0
 930  CONST_27  N2   C15  C22  C26   180.00   0.0  0
 930  CONST_28  N2   C15  C21  C24   180.00   0.0  0
 930  CONST_29  C12  C50  N2   C15   180.00   0.0  0
 930  CONST_30  C14  N2   C50  C12     0.00   0.0  0
 930  CONST_31  C22  C15  C21  F2    180.00   0.0  0
 930  CONST_32  N2   C15  C21  F2      0.00   0.0  0
 930  CONST_33  C27  C24  C21  F2    180.00   0.0  0
 930  CONST_34  C18  C16  C6   S1    180.00   0.0  0
 930  CONST_35  C4   C5   C6   S1    180.00   0.0  0
 930  CONST_36  CL1  C1   C9   C17   180.00   0.0  0
 930  CONST_37  C3   C2   C1   CL1   180.00   0.0  0
 930  CONST_38  O3   C50  N2   C15     0.00   0.0  0
 930  CONST_39  C14  N2   C50  O3    180.00   0.0  0
 930  CONST_40  H22  C22  C15  C21   180.00   0.0  0
 930  CONST_41  H24  C24  C21  C15   180.00   0.0  0
 930  CONST_42  H26  C26  C22  C15   180.00   0.0  0
 930  CONST_43  H18  C18  C16  C6    180.00   0.0  0
 930  CONST_44  H5   C5   C6   C16   180.00   0.0  0
 930  CONST_45  H9   C9   C17  C18     0.00   0.0  0
 930  CONST_46  H16  C16  C18  C17   180.00   0.0  0
 930  CONST_47  H3   C3   C4   C17   180.00   0.0  0
 930  CONST_48  H2   C2   C3   C4    180.00   0.0  0
 930  Var_01    C50  N2   C15  C21  -117.52  30.0  2
 930  Var_02    C13  C14  N2   C15   169.20  30.0  1
 930  Var_03    C8   C11  C7   C28     0.88  30.0  1
 930  Var_04    C11  C8   N4   C28   -42.64  30.0  1
 930  Var_05    N4   C8   C11  C7     24.36  30.0  1
 930  Var_06    C12  C13  C14  N2     29.14  30.0  1
 930  Var_07    C6   S1   N1   C12    75.01  30.0  3
 930  Var_08    C16  C6   S1   N1     61.02  30.0  2

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
 930  chir_01  C28  C27  C7   N4  positiv
 930  chir_02  C12  C50  C13  N1  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
 930  plan-1  C15  0.020
 930  plan-1  N2   0.020
 930  plan-1  C50  0.020
 930  plan-1  O3   0.020
 930  plan-1  C12  0.020
 930  plan-1  C14  0.020
 930  plan-2  F2   0.020
 930  plan-2  C21  0.020
 930  plan-2  C15  0.020
 930  plan-2  C22  0.020
 930  plan-2  C26  0.020
 930  plan-2  C27  0.020
 930  plan-2  C28  0.020
 930  plan-2  C24  0.020
 930  plan-2  N2   0.020
 930  plan-2  H24  0.020
 930  plan-2  H22  0.020
 930  plan-2  H26  0.020
 930  plan-3  S1   0.020
 930  plan-3  C6   0.020
 930  plan-3  C16  0.020
 930  plan-3  C18  0.020
 930  plan-3  C17  0.020
 930  plan-3  C4   0.020
 930  plan-3  C5   0.020
 930  plan-3  C9   0.020
 930  plan-3  C1   0.020
 930  plan-3  CL1  0.020
 930  plan-3  C2   0.020
 930  plan-3  C3   0.020
 930  plan-3  H16  0.020
 930  plan-3  H5   0.020
 930  plan-3  H18  0.020
 930  plan-3  H9   0.020
 930  plan-3  H3   0.020
 930  plan-3  H2   0.020

