# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:52:03 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCc2nc3ccccc3c(C(=O)O[C@@H](C)C(=O)Nc4ccc(cc4)[S](N)(=O)=O)c2C1
#
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
 FS7  FS7  '(2S)-1-oxo-1-[(4-sulfamoylphenyl)amino]propan-2-yl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate'  ligand  58  33  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FS7
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
 FS7  N01  N  N     0  -0.460   5.6407  -1.4276  -0.7545
 FS7  C02  C  CR66  0   0.171   4.5571  -2.0905  -0.3006
 FS7  C03  C  CR16  0  -0.290   4.5448  -3.5013  -0.3951
 FS7  C04  C  CR16  0  -0.262   3.4705  -4.2158   0.0568
 FS7  C05  C  CR16  0  -0.248   2.3647  -3.5504   0.6250
 FS7  C06  C  CR16  0  -0.334   2.3488  -2.1862   0.7268
 FS7  C07  C  CR66  0   0.104   3.4454  -1.4208   0.2638
 FS7  C08  C  CR6   0   0.077   3.5302  -0.0086   0.3413
 FS7  C09  C  C     0   0.462   2.4274   0.7649   0.9891
 FS7  O10  O  O     0  -0.408   2.5425   1.3387   2.0391
 FS7  O11  O  O2    0  -0.440   1.3233   0.7307   0.2585
 FS7  C12  C  CH1   0  -0.123   0.1574   1.3887   0.7493
 FS7  C13  C  CH3   0  -0.672   0.1449   2.8491   0.3234
 FS7  C14  C  C     0   0.539  -1.0193   0.6313   0.1403
 FS7  O15  O  O     0  -0.430  -0.9112  -0.0489  -0.8545
 FS7  N16  N  NH1   0  -0.749  -2.1766   0.8463   0.8191
 FS7  C17  C  CR6   0   0.401  -3.4633   0.4116   0.5161
 FS7  C18  C  CR16  0  -0.302  -3.7647  -0.5125  -0.4845
 FS7  C19  C  CR16  0  -0.227  -5.0817  -0.8908  -0.6975
 FS7  C20  C  CR6   0  -0.228  -6.0969  -0.3564   0.0770
 FS7  S21  S  S     0   1.360  -7.7782  -0.7838  -0.2408
 FS7  O22  O  OS    0  -0.669  -8.5621   0.4292  -0.4295
 FS7  O23  O  OS    0  -0.654  -7.7936  -1.7813  -1.3029
 FS7  N24  N  NC2   0  -0.887  -8.2409  -1.3902   1.2225
 FS7  C25  C  CR16  0  -0.198  -5.8081   0.5688   1.0752
 FS7  C26  C  CR16  0  -0.339  -4.5008   0.9422   1.2935
 FS7  C27  C  CR6   0   0.034   4.6344   0.6602  -0.1268
 FS7  C28  C  CH2   0  -0.503   4.7474   2.1622  -0.0505
 FS7  C29  C  CH1   0  -0.245   5.8080   2.7522  -0.9751
 FS7  C30  C  CH3   0  -0.660   5.9919   4.2372  -0.7016
 FS7  C31  C  CH2   0  -0.433   7.1048   1.9726  -0.8074
 FS7  C32  C  CH2   0  -0.509   6.9175   0.5311  -1.2514
 FS7  C33  C  CR6   0   0.189   5.6879  -0.1234  -0.6827
 FS7  H1   H  HCR6  0   0.262   5.4047  -3.9929  -0.8315
 FS7  H2   H  HCR6  0   0.265   3.4648  -5.2952  -0.0181
 FS7  H3   H  HCR6  0   0.266   1.5205  -4.1241   0.9836
 FS7  H4   H  HCR6  0   0.257   1.4869  -1.7052   1.1682
 FS7  H5   H  HCH1  0   0.291   0.1171   1.3154   1.8399
 FS7  H6   H  HCH3  0   0.256  -0.7610   3.3411   0.6769
 FS7  H7   H  HCH3  0   0.262   0.9939   3.3802   0.7523
 FS7  H8   H  HCH3  0   0.254   0.1832   2.9411  -0.7617
 FS7  H9   H  HNH1  0   0.428  -2.1122   1.4252   1.6444
 FS7  H10  H  HCR6  0   0.295  -2.9938  -0.9479  -1.0973
 FS7  H11  H  HCR6  0   0.286  -5.2961  -1.6113  -1.4746
 FS7  H12  H  HNC2  0   0.416  -7.8767  -2.3206   1.3993
 FS7  H13  H  HNC2  0   0.420  -9.2506  -1.3771   1.3303
 FS7  H14  H  HCR6  0   0.289  -6.5903   0.9924   1.6909
 FS7  H15  H  HCR6  0   0.288  -4.2782   1.6589   2.0746
 FS7  H16  H  HCH2  0   0.251   3.7810   2.6230  -0.2731
 FS7  H17  H  HCH2  0   0.256   4.9893   2.4429   0.9808
 FS7  H18  H  HCH1  0   0.231   5.4713   2.6307  -2.0121
 FS7  H19  H  HCH3  0   0.233   6.7391   4.6671  -1.3701
 FS7  H20  H  HCH3  0   0.230   5.0619   4.7903  -0.8431
 FS7  H21  H  HCH3  0   0.218   6.3271   4.4068   0.3242
 FS7  H22  H  HCH2  0   0.241   7.9061   2.4314  -1.3904
 FS7  H23  H  HCH2  0   0.225   7.4198   2.0109   0.2413
 FS7  H24  H  HCH2  0   0.257   6.8354   0.4980  -2.3433
 FS7  H25  H  HCH2  0   0.260   7.7855  -0.0792  -0.9961

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
 FS7  O23  S21  double    1.457  0.020  1.457
 FS7  O22  S21  double    1.457  0.020  1.457
 FS7  S21  N24  single    1.650  0.020  1.650
 FS7  S21  C20  single    1.764  0.020  1.764
 FS7  C20  C19  aromatic  1.384  0.020  1.384
 FS7  C20  C25  aromatic  1.391  0.020  1.391
 FS7  C19  C18  aromatic  1.387  0.020  1.387
 FS7  C25  C26  aromatic  1.377  0.020  1.377
 FS7  C18  C17  aromatic  1.395  0.020  1.395
 FS7  C26  C17  aromatic  1.401  0.020  1.401
 FS7  C17  N16  single    1.392  0.020  1.392
 FS7  C30  C29  single    1.521  0.020  1.521
 FS7  C29  C31  single    1.522  0.020  1.522
 FS7  C29  C28  single    1.526  0.020  1.526
 FS7  O15  C14  double    1.210  0.020  1.210
 FS7  N16  C14  single    1.359  0.020  1.359
 FS7  C31  C32  single    1.520  0.020  1.520
 FS7  C28  C27  single    1.508  0.020  1.508
 FS7  O10  C09  double    1.202  0.020  1.202
 FS7  C14  C12  single    1.526  0.020  1.526
 FS7  C32  C33  single    1.505  0.020  1.505
 FS7  C27  C33  aromatic  1.426  0.020  1.426
 FS7  C27  C08  aromatic  1.373  0.020  1.373
 FS7  C33  N01  aromatic  1.307  0.020  1.307
 FS7  C09  C08  single    1.495  0.020  1.495
 FS7  C09  O11  single    1.324  0.020  1.324
 FS7  C08  C07  aromatic  1.417  0.020  1.417
 FS7  C12  O11  single    1.426  0.020  1.426
 FS7  C12  C13  single    1.521  0.020  1.521
 FS7  N01  C02  aromatic  1.349  0.020  1.349
 FS7  C07  C02  aromatic  1.415  0.020  1.415
 FS7  C07  C06  aromatic  1.415  0.020  1.415
 FS7  C02  C03  aromatic  1.414  0.020  1.414
 FS7  C06  C05  aromatic  1.368  0.020  1.368
 FS7  C03  C04  aromatic  1.367  0.020  1.367
 FS7  C05  C04  aromatic  1.410  0.020  1.410
 FS7  C03  H1   single    0.930  0.020  1.080
 FS7  C04  H2   single    0.930  0.020  1.080
 FS7  C05  H3   single    0.930  0.020  1.080
 FS7  C06  H4   single    0.930  0.020  1.080
 FS7  C12  H5   single    0.970  0.020  1.090
 FS7  C13  H6   single    0.970  0.020  1.090
 FS7  C13  H7   single    0.970  0.020  1.090
 FS7  C13  H8   single    0.970  0.020  1.090
 FS7  N16  H9   single    0.860  0.020  1.020
 FS7  C18  H10  single    0.930  0.020  1.080
 FS7  C19  H11  single    0.930  0.020  1.080
 FS7  N24  H12  single    0.890  0.020  1.040
 FS7  N24  H13  single    0.890  0.020  1.040
 FS7  C25  H14  single    0.930  0.020  1.080
 FS7  C26  H15  single    0.930  0.020  1.080
 FS7  C28  H16  single    0.970  0.020  1.090
 FS7  C28  H17  single    0.970  0.020  1.090
 FS7  C29  H18  single    0.970  0.020  1.090
 FS7  C30  H19  single    0.970  0.020  1.090
 FS7  C30  H20  single    0.970  0.020  1.090
 FS7  C30  H21  single    0.970  0.020  1.090
 FS7  C31  H22  single    0.970  0.020  1.090
 FS7  C31  H23  single    0.970  0.020  1.090
 FS7  C32  H24  single    0.970  0.020  1.090
 FS7  C32  H25  single    0.970  0.020  1.090

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
 FS7  C33  N01  C02  120.06  3.000
 FS7  C07  C02  C03  119.47  3.000
 FS7  C03  C02  N01  118.34  3.000
 FS7  C07  C02  N01  122.18  3.000
 FS7  H1   C03  C04  121.35  3.000
 FS7  H1   C03  C02  118.24  3.000
 FS7  C04  C03  C02  120.41  3.000
 FS7  H2   C04  C05  119.64  3.000
 FS7  H2   C04  C03  120.17  3.000
 FS7  C05  C04  C03  120.19  3.000
 FS7  H3   C05  C06  119.68  3.000
 FS7  H3   C05  C04  119.69  3.000
 FS7  C06  C05  C04  120.64  3.000
 FS7  H4   C06  C07  120.71  3.000
 FS7  H4   C06  C05  118.90  3.000
 FS7  C07  C06  C05  120.40  3.000
 FS7  C08  C07  C06  124.58  3.000
 FS7  C06  C07  C02  118.89  3.000
 FS7  C08  C07  C02  116.52  3.000
 FS7  C27  C08  C09  119.28  3.000
 FS7  C09  C08  C07  119.69  3.000
 FS7  C27  C08  C07  120.99  3.000
 FS7  O11  C09  O10  125.03  3.000
 FS7  O11  C09  C08  111.27  3.000
 FS7  O10  C09  C08  123.70  3.000
 FS7  C12  O11  C09  118.68  3.000
 FS7  H5   C12  C14  109.65  3.000
 FS7  H5   C12  C13  110.07  3.000
 FS7  C14  C12  C13  111.00  3.000
 FS7  H5   C12  O11  110.02  3.000
 FS7  C13  C12  O11  110.69  3.000
 FS7  C14  C12  O11  105.31  3.000
 FS7  H8   C13  H7   108.87  3.000
 FS7  H8   C13  H6   108.31  3.000
 FS7  H7   C13  H6   107.46  3.000
 FS7  H8   C13  C12  111.07  3.000
 FS7  H7   C13  C12  110.57  3.000
 FS7  H6   C13  C12  110.45  3.000
 FS7  N16  C14  O15  125.15  3.000
 FS7  N16  C14  C12  112.26  3.000
 FS7  O15  C14  C12  122.56  3.000
 FS7  H9   N16  C17  114.57  3.000
 FS7  H9   N16  C14  116.39  3.000
 FS7  C17  N16  C14  129.01  3.000
 FS7  C26  C17  C18  119.28  3.000
 FS7  C26  C17  N16  116.47  3.000
 FS7  C18  C17  N16  124.25  3.000
 FS7  H10  C18  C19  118.83  3.000
 FS7  H10  C18  C17  121.43  3.000
 FS7  C19  C18  C17  119.74  3.000
 FS7  H11  C19  C20  120.94  3.000
 FS7  H11  C19  C18  118.72  3.000
 FS7  C20  C19  C18  120.35  3.000
 FS7  C25  C20  S21  119.23  3.000
 FS7  C25  C20  C19  120.40  3.000
 FS7  S21  C20  C19  120.31  3.000
 FS7  N24  S21  O23  113.07  3.000
 FS7  N24  S21  O22  105.66  3.000
 FS7  O23  S21  O22  118.04  3.000
 FS7  N24  S21  C20  101.33  3.000
 FS7  O22  S21  C20  109.55  3.000
 FS7  O23  S21  C20  107.90  3.000
 FS7  H13  N24  H12  110.50  3.000
 FS7  H13  N24  S21  111.60  3.000
 FS7  H12  N24  S21  113.00  3.000
 FS7  H14  C25  C26  119.34  3.000
 FS7  H14  C25  C20  121.24  3.000
 FS7  C26  C25  C20  119.41  3.000
 FS7  H15  C26  C25  119.26  3.000
 FS7  H15  C26  C17  119.91  3.000
 FS7  C25  C26  C17  120.83  3.000
 FS7  C33  C27  C28  120.78  3.000
 FS7  C33  C27  C08  117.35  3.000
 FS7  C28  C27  C08  121.87  3.000
 FS7  H17  C28  H16  106.19  3.000
 FS7  H17  C28  C29  108.53  3.000
 FS7  H16  C28  C29  109.15  3.000
 FS7  H17  C28  C27  108.62  3.000
 FS7  H16  C28  C27  110.07  3.000
 FS7  C29  C28  C27  113.99  3.000
 FS7  H18  C29  C31  107.99  3.000
 FS7  H18  C29  C30  108.38  3.000
 FS7  C31  C29  C30  112.16  3.000
 FS7  H18  C29  C28  108.46  3.000
 FS7  C31  C29  C28  109.11  3.000
 FS7  C30  C29  C28  110.64  3.000
 FS7  H21  C30  H20  107.73  3.000
 FS7  H21  C30  H19  107.70  3.000
 FS7  H20  C30  H19  107.72  3.000
 FS7  H21  C30  C29  110.95  3.000
 FS7  H20  C30  C29  111.63  3.000
 FS7  H19  C30  C29  110.94  3.000
 FS7  H23  C31  H22  106.58  3.000
 FS7  H23  C31  C32  110.38  3.000
 FS7  H22  C31  C32  109.45  3.000
 FS7  H23  C31  C29  109.42  3.000
 FS7  H22  C31  C29  110.55  3.000
 FS7  C32  C31  C29  110.40  3.000
 FS7  H25  C32  H24  106.02  3.000
 FS7  H25  C32  C33  108.56  3.000
 FS7  H24  C32  C33  107.60  3.000
 FS7  H25  C32  C31  111.35  3.000
 FS7  H24  C32  C31  109.21  3.000
 FS7  C33  C32  C31  113.75  3.000
 FS7  C32  C33  C27  120.81  3.000
 FS7  C27  C33  N01  122.90  3.000
 FS7  C32  C33  N01  116.28  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
 FS7  CONST_01  C08  C27  C33  N01     0.00   0.0  0
 FS7  CONST_02  C08  C07  C02  N01     0.00   0.0  0
 FS7  CONST_03  C06  C07  C02  N01   180.00   0.0  0
 FS7  CONST_04  C04  C03  C02  N01   180.00   0.0  0
 FS7  CONST_05  C27  C33  N01  C02     0.00   0.0  0
 FS7  CONST_06  C27  C08  C07  C02     0.00   0.0  0
 FS7  CONST_07  C05  C06  C07  C02     0.00   0.0  0
 FS7  CONST_08  C05  C04  C03  C02     0.00   0.0  0
 FS7  CONST_09  C33  N01  C02  C03   180.00   0.0  0
 FS7  CONST_10  C08  C07  C02  C03   180.00   0.0  0
 FS7  CONST_11  C06  C07  C02  C03     0.00   0.0  0
 FS7  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 FS7  CONST_13  C07  C02  C03  C04     0.00   0.0  0
 FS7  CONST_14  C07  C06  C05  C04     0.00   0.0  0
 FS7  CONST_15  C08  C07  C06  C05   180.00   0.0  0
 FS7  CONST_16  C27  C08  C07  C06   180.00   0.0  0
 FS7  CONST_17  C33  C27  C08  C07     0.00   0.0  0
 FS7  CONST_18  C33  N01  C02  C07     0.00   0.0  0
 FS7  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 FS7  CONST_20  C20  C25  C26  C17     0.00   0.0  0
 FS7  CONST_21  C25  C20  C19  C18     0.00   0.0  0
 FS7  CONST_22  C25  C26  C17  C18     0.00   0.0  0
 FS7  CONST_23  C26  C25  C20  C19     0.00   0.0  0
 FS7  CONST_24  C26  C17  C18  C19     0.00   0.0  0
 FS7  CONST_25  C09  C08  C07  C02   180.00   0.0  0
 FS7  CONST_26  C09  C08  C07  C06     0.00   0.0  0
 FS7  CONST_27  C28  C27  C08  C09     0.00   0.0  0
 FS7  CONST_28  C33  C27  C08  C09   180.00   0.0  0
 FS7  CONST_29  C19  C18  C17  N16   180.00   0.0  0
 FS7  CONST_30  C25  C26  C17  N16   180.00   0.0  0
 FS7  CONST_31  S21  C20  C19  C18   180.00   0.0  0
 FS7  CONST_32  C26  C25  C20  S21   180.00   0.0  0
 FS7  CONST_33  H1   C03  C02  N01     0.00   0.0  0
 FS7  CONST_34  H4   C06  C07  C02   180.00   0.0  0
 FS7  CONST_35  H2   C04  C03  C02   180.00   0.0  0
 FS7  CONST_36  H3   C05  C04  C03   180.00   0.0  0
 FS7  CONST_37  H11  C19  C18  C17   180.00   0.0  0
 FS7  CONST_38  H14  C25  C26  C17   180.00   0.0  0
 FS7  CONST_39  H15  C26  C17  C18   180.00   0.0  0
 FS7  CONST_40  H10  C18  C19  C20   180.00   0.0  0
 FS7  CONST_41  C18  C17  N16  C14     0.00   0.0  0
 FS7  CONST_42  C26  C17  N16  C14   180.00   0.0  0
 FS7  CONST_43  H9   N16  C17  C18   180.00   0.0  0
 FS7  CONST_44  C17  N16  C14  C12   180.00   0.0  0
 FS7  CONST_45  C17  N16  C14  O15     0.00   0.0  0
 FS7  Var_01    C31  C32  C33  N01  -163.90  30.0  1
 FS7  Var_02    C29  C28  C27  C08  -162.32  30.0  1
 FS7  Var_03    C33  C32  C31  C29   -48.17  30.0  1
 FS7  Var_04    O10  C09  C08  C07   110.61  30.0  2
 FS7  Var_05    O23  S21  C20  C19     3.98  30.0  2
 FS7  Var_06    H12  N24  S21  C20   -75.36  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
 FS7  chir_01  C12  C14  O11  C13  negativ
 FS7  chir_02  C29  C30  C31  C28  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
 FS7  plan-1  N16  0.020
 FS7  plan-1  C17  0.020
 FS7  plan-1  C18  0.020
 FS7  plan-1  C19  0.020
 FS7  plan-1  C20  0.020
 FS7  plan-1  S21  0.020
 FS7  plan-1  C25  0.020
 FS7  plan-1  C26  0.020
 FS7  plan-1  H10  0.020
 FS7  plan-1  H11  0.020
 FS7  plan-1  H14  0.020
 FS7  plan-1  H15  0.020
 FS7  plan-2  N01  0.020
 FS7  plan-2  C02  0.020
 FS7  plan-2  C03  0.020
 FS7  plan-2  C04  0.020
 FS7  plan-2  C05  0.020
 FS7  plan-2  C06  0.020
 FS7  plan-2  C07  0.020
 FS7  plan-2  C08  0.020
 FS7  plan-2  C09  0.020
 FS7  plan-2  C27  0.020
 FS7  plan-2  C28  0.020
 FS7  plan-2  C32  0.020
 FS7  plan-2  C33  0.020
 FS7  plan-2  H1   0.020
 FS7  plan-2  H2   0.020
 FS7  plan-2  H3   0.020
 FS7  plan-2  H4   0.020
 FS7  plan-3  C12  0.020
 FS7  plan-3  C14  0.020
 FS7  plan-3  O15  0.020
 FS7  plan-3  N16  0.020
 FS7  plan-3  C17  0.020
 FS7  plan-3  H9   0.020
 FS7  plan-4  C08  0.020
 FS7  plan-4  C09  0.020
 FS7  plan-4  O10  0.020
 FS7  plan-4  O11  0.020

