# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:13:43 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN[S](=O)(=O)c1ccc(cc1)[C@@H]2CN(C)C(=O)C2
#
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
 RLV  RLV  4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide  ligand  40  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RLV
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
 RLV  C01  C  CH3   0  -0.517   5.6093   2.1297   0.1931
 RLV  C03  C  C     0   0.524   5.0206  -0.2323  -0.1887
 RLV  C04  C  CH2   0  -0.560   3.7623  -1.0708  -0.1290
 RLV  C05  C  CH1   0  -0.405   2.8044  -0.2475   0.7374
 RLV  C06  C  CR6   0   0.201   1.3493  -0.4615   0.4336
 RLV  C07  C  CR16  0  -0.313   0.5290  -1.0940   1.3646
 RLV  C08  C  CR16  0  -0.215  -0.8083  -1.3355   1.0970
 RLV  C09  C  CR6   0  -0.222  -1.3369  -0.9338  -0.1222
 RLV  C13  C  CH2   0  -0.267  -3.6315   1.3990  -0.1275
 RLV  C14  C  CH2   0  -0.445  -4.6417   2.3259   0.5298
 RLV  C15  C  CH3   0  -0.667  -4.4189   3.7731   0.1159
 RLV  C17  C  CR16  0  -0.213  -0.5413  -0.2991  -1.0670
 RLV  C18  C  CR16  0  -0.306   0.7953  -0.0701  -0.7838
 RLV  C19  C  CH2   0  -0.224   3.3067   1.1895   0.5345
 RLV  N02  N  NT    0  -0.454   4.7088   1.0089   0.2295
 RLV  N12  N  NC1   0  -0.727  -3.8796   0.0204   0.2911
 RLV  O11  O  OS    0  -0.658  -3.2681  -1.0506  -1.8769
 RLV  O16  O  OS    0  -0.658  -3.4626  -2.4250   0.2231
 RLV  O20  O  O     0  -0.497   6.1178  -0.6054  -0.5716
 RLV  S10  S  S     0   1.375  -3.0585  -1.1991  -0.4456
 RLV  H1   H  HCH3  0   0.255   6.6225   1.7798   0.0148
 RLV  H2   H  HCH3  0   0.241   5.3377   2.8311  -0.5989
 RLV  H3   H  HCH3  0   0.245   5.5873   2.6639   1.1434
 RLV  H4   H  HCH2  0   0.279   3.3889  -1.2006  -1.1494
 RLV  H5   H  HCH2  0   0.285   3.9615  -2.0641   0.2712
 RLV  H6   H  HCH1  0   0.288   2.9798  -0.5169   1.7815
 RLV  H7   H  HCR6  0   0.268   0.9411  -1.4109   2.3143
 RLV  H8   H  HCR6  0   0.284  -1.4187  -1.8380   1.8359
 RLV  H9   H  HCH2  0   0.254  -3.7361   1.4551  -1.2112
 RLV  H10  H  HCH2  0   0.233  -2.6143   1.7206   0.1252
 RLV  H11  H  HCH2  0   0.235  -5.6501   2.0075   0.2568
 RLV  H12  H  HCH2  0   0.231  -4.5647   2.2360   1.6171
 RLV  H13  H  HCH3  0   0.238  -5.1408   4.4319   0.5976
 RLV  H14  H  HCH3  0   0.224  -3.4209   4.1179   0.3905
 RLV  H15  H  HCH3  0   0.224  -4.5283   3.8964  -0.9626
 RLV  H16  H  HCR6  0   0.285  -0.9456   0.0110  -2.0206
 RLV  H17  H  HCR6  0   0.266   1.4039   0.4211  -1.5333
 RLV  H18  H  HCH2  0   0.245   2.7949   1.7022  -0.2872
 RLV  H19  H  HCH2  0   0.262   3.1789   1.7983   1.4309
 RLV  H20  H  HNC1  0   0.409  -3.9007  -0.1003   1.2991

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
 RLV  C01  N02  single    1.438  0.020  1.438
 RLV  N02  C03  single    1.346  0.020  1.346
 RLV  N02  C19  single    1.446  0.020  1.446
 RLV  C15  C14  single    1.522  0.020  1.522
 RLV  O20  C03  double    1.221  0.020  1.221
 RLV  C03  C04  single    1.513  0.020  1.513
 RLV  C19  C05  single    1.536  0.020  1.536
 RLV  C14  C13  single    1.520  0.020  1.520
 RLV  C04  C05  single    1.532  0.020  1.532
 RLV  C13  N12  single    1.462  0.020  1.462
 RLV  C05  C06  single    1.502  0.020  1.502
 RLV  C18  C06  aromatic  1.394  0.020  1.394
 RLV  C18  C17  aromatic  1.385  0.020  1.385
 RLV  C06  C07  aromatic  1.393  0.020  1.393
 RLV  C17  C09  aromatic  1.389  0.020  1.389
 RLV  C07  C08  aromatic  1.385  0.020  1.385
 RLV  N12  S10  single    1.644  0.020  1.644
 RLV  C09  C08  aromatic  1.388  0.020  1.388
 RLV  C09  S10  single    1.772  0.020  1.772
 RLV  O11  S10  double    1.454  0.020  1.454
 RLV  S10  O16  double    1.454  0.020  1.454
 RLV  C01  H1   single    0.970  0.020  1.090
 RLV  C01  H2   single    0.970  0.020  1.090
 RLV  C01  H3   single    0.970  0.020  1.090
 RLV  C04  H4   single    0.970  0.020  1.090
 RLV  C04  H5   single    0.970  0.020  1.090
 RLV  C05  H6   single    0.970  0.020  1.090
 RLV  C07  H7   single    0.930  0.020  1.080
 RLV  C08  H8   single    0.930  0.020  1.080
 RLV  C13  H9   single    0.970  0.020  1.090
 RLV  C13  H10  single    0.970  0.020  1.090
 RLV  C14  H11  single    0.970  0.020  1.090
 RLV  C14  H12  single    0.970  0.020  1.090
 RLV  C15  H13  single    0.970  0.020  1.090
 RLV  C15  H14  single    0.970  0.020  1.090
 RLV  C15  H15  single    0.970  0.020  1.090
 RLV  C17  H16  single    0.930  0.020  1.080
 RLV  C18  H17  single    0.930  0.020  1.080
 RLV  C19  H18  single    0.970  0.020  1.090
 RLV  C19  H19  single    0.970  0.020  1.090
 RLV  N12  H20  single    0.890  0.020  1.040

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
 RLV  H3   C01  H2   108.20  3.000
 RLV  H3   C01  H1   108.64  3.000
 RLV  H2   C01  H1   108.64  3.000
 RLV  H3   C01  N02  110.31  3.000
 RLV  H2   C01  N02  111.29  3.000
 RLV  H1   C01  N02  109.69  3.000
 RLV  O20  C03  N02  125.97  3.000
 RLV  O20  C03  C04  126.19  3.000
 RLV  N02  C03  C04  107.82  3.000
 RLV  H5   C04  H4   107.27  3.000
 RLV  H5   C04  C05  113.37  3.000
 RLV  H4   C04  C05  112.20  3.000
 RLV  H5   C04  C03  111.57  3.000
 RLV  H4   C04  C03  108.23  3.000
 RLV  C05  C04  C03  104.15  3.000
 RLV  H6   C05  C19  107.73  3.000
 RLV  H6   C05  C06  108.29  3.000
 RLV  C19  C05  C06  115.06  3.000
 RLV  H6   C05  C04  107.92  3.000
 RLV  C06  C05  C04  114.51  3.000
 RLV  C19  C05  C04  102.92  3.000
 RLV  C18  C06  C07  118.51  3.000
 RLV  C07  C06  C05  120.01  3.000
 RLV  C18  C06  C05  121.46  3.000
 RLV  H7   C07  C08  119.07  3.000
 RLV  H7   C07  C06  119.68  3.000
 RLV  C08  C07  C06  121.25  3.000
 RLV  H8   C08  C09  121.29  3.000
 RLV  H8   C08  C07  119.58  3.000
 RLV  C09  C08  C07  119.13  3.000
 RLV  S10  C09  C17  120.06  3.000
 RLV  S10  C09  C08  119.14  3.000
 RLV  C17  C09  C08  120.77  3.000
 RLV  H10  C13  H9   107.64  3.000
 RLV  H10  C13  N12  111.59  3.000
 RLV  H9   C13  N12  108.47  3.000
 RLV  H10  C13  C14  109.75  3.000
 RLV  H9   C13  C14  109.55  3.000
 RLV  N12  C13  C14  109.78  3.000
 RLV  H12  C14  H11  106.82  3.000
 RLV  H12  C14  C15  109.77  3.000
 RLV  H11  C14  C15  110.15  3.000
 RLV  H12  C14  C13  109.45  3.000
 RLV  H11  C14  C13  109.13  3.000
 RLV  C15  C14  C13  111.41  3.000
 RLV  H15  C15  H14  107.74  3.000
 RLV  H15  C15  H13  107.60  3.000
 RLV  H14  C15  H13  107.68  3.000
 RLV  H15  C15  C14  111.21  3.000
 RLV  H14  C15  C14  111.47  3.000
 RLV  H13  C15  C14  110.97  3.000
 RLV  H16  C17  C18  119.59  3.000
 RLV  H16  C17  C09  121.12  3.000
 RLV  C18  C17  C09  119.29  3.000
 RLV  H17  C18  C17  118.40  3.000
 RLV  H17  C18  C06  120.56  3.000
 RLV  C17  C18  C06  121.05  3.000
 RLV  H19  C19  H18  107.48  3.000
 RLV  H19  C19  N02  110.89  3.000
 RLV  H18  C19  N02  110.68  3.000
 RLV  H19  C19  C05  112.04  3.000
 RLV  H18  C19  C05  112.59  3.000
 RLV  N02  C19  C05  103.19  3.000
 RLV  C19  N02  C03  113.90  3.000
 RLV  C19  N02  C01  121.00  3.000
 RLV  C03  N02  C01  124.44  3.000
 RLV  H20  N12  S10  111.53  3.000
 RLV  H20  N12  C13  113.57  3.000
 RLV  S10  N12  C13  119.10  3.000
 RLV  O16  S10  O11  119.92  3.000
 RLV  O16  S10  N12  106.29  3.000
 RLV  O11  S10  N12  107.05  3.000
 RLV  O16  S10  C09  108.21  3.000
 RLV  O11  S10  C09  107.73  3.000
 RLV  N12  S10  C09  107.00  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
 RLV  CONST_01  C09  C17  C18  C06     0.00   0.0  0
 RLV  CONST_02  C09  C08  C07  C06     0.00   0.0  0
 RLV  CONST_03  C17  C18  C06  C07     0.00   0.0  0
 RLV  CONST_04  C17  C09  C08  C07     0.00   0.0  0
 RLV  CONST_05  C18  C06  C07  C08     0.00   0.0  0
 RLV  CONST_06  C18  C17  C09  C08     0.00   0.0  0
 RLV  CONST_07  C17  C18  C06  C05   180.00   0.0  0
 RLV  CONST_08  C08  C07  C06  C05   180.00   0.0  0
 RLV  CONST_09  C19  N02  C03  C04     0.00   0.0  0
 RLV  CONST_10  S10  C09  C08  C07   180.00   0.0  0
 RLV  CONST_11  S10  C09  C17  C18   180.00   0.0  0
 RLV  CONST_12  C04  C03  N02  C01   180.00   0.0  0
 RLV  CONST_13  O20  C03  N02  C19   180.00   0.0  0
 RLV  CONST_14  H17  C18  C06  C05     0.00   0.0  0
 RLV  CONST_15  H7   C07  C06  C05     0.00   0.0  0
 RLV  CONST_16  H16  C17  C18  C06   180.00   0.0  0
 RLV  CONST_17  H8   C08  C07  C06   180.00   0.0  0
 RLV  CONST_18  O20  C03  N02  C01     0.00   0.0  0
 RLV  Var_01    C05  C19  N02  C03    19.66  30.0  1
 RLV  Var_02    N02  C03  C04  C05   -15.19  30.0  1
 RLV  Var_03    N12  S10  C09  C08    80.97  30.0  2
 RLV  Var_04    H1   C01  N02  C03   -13.70  30.0  3
 RLV  Var_05    C13  N12  S10  C09    61.71  30.0  2
 RLV  Var_06    S10  N12  C13  C14   171.40  30.0  3
 RLV  Var_07    N12  C13  C14  C15  -179.86  30.0  3
 RLV  Var_08    H13  C15  C14  C13  -179.50  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
 RLV  chir_01  C05  C19  C04  C06  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
 RLV  plan-1  C05  0.020
 RLV  plan-1  C06  0.020
 RLV  plan-1  C07  0.020
 RLV  plan-1  C08  0.020
 RLV  plan-1  C09  0.020
 RLV  plan-1  C17  0.020
 RLV  plan-1  C18  0.020
 RLV  plan-1  S10  0.020
 RLV  plan-1  H7   0.020
 RLV  plan-1  H8   0.020
 RLV  plan-1  H16  0.020
 RLV  plan-1  H17  0.020
 RLV  plan-2  C01  0.020
 RLV  plan-2  C03  0.020
 RLV  plan-2  C04  0.020
 RLV  plan-2  C19  0.020
 RLV  plan-2  N02  0.020
 RLV  plan-2  O20  0.020

