# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 20:22:30 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]([C@H](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O
#
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
 2BL  2BL  '(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid'  ligand  36  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2BL
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
 2BL  C1   C  C      0   0.423  -2.9428  -0.9887  -0.7600
 2BL  C2   C  CH1    0  -0.332  -2.6554  -0.3728   0.6247
 2BL  C3   C  CH1    0  -0.224  -1.1545  -0.0682   0.7891
 2BL  C4   C  C      0   0.433  -0.3590  -1.3864   0.6235
 2BL  C5   C  CH2    0  -0.403  -3.5186   0.8611   0.8821
 2BL  C6   C  CH3    0  -0.668  -5.0101   0.5531   0.8977
 2BL  C7   C  CR6    0  -0.191   1.9804   0.8245   0.0206
 2BL  C8   C  CR16   0  -0.206   2.5277   0.4519  -1.1990
 2BL  C9   C  CR16   0  -0.220   2.5210   0.3598   1.2089
 2BL  C10  C  CR16   0  -0.292   3.6278  -0.3843  -1.2208
 2BL  C11  C  CR16   0  -0.290   3.6220  -0.4821   1.1701
 2BL  C12  C  CR6    0   0.104   4.1930  -0.8663  -0.0397
 2BL  C13  C  CH3    0  -0.722   5.4023  -1.7526  -0.0749
 2BL  O1   O  O      0  -0.585   0.1400  -1.6146  -0.4895
 2BL  O2   O  OC    -1  -0.620  -0.3459  -2.1261   1.6289
 2BL  O3   O  OS     0  -0.679   0.4963   2.4577   1.3843
 2BL  O4   O  OS     0  -0.682   0.6297   2.7558  -1.1087
 2BL  N1   N  NC1    0  -0.721  -0.7835   0.9781  -0.1523
 2BL  HA   H  HCH1   0   0.212  -2.8903  -1.1175   1.3904
 2BL  HB   H  HCH1   0   0.237  -1.0080   0.3210   1.8003
 2BL  HD1  H  HCH2   0   0.207  -3.2302   1.2942   1.8455
 2BL  HD2  H  HCH2   0   0.214  -3.3079   1.6226   0.1293
 2BL  HE1  H  HCH3   0   0.223  -5.5920   1.4398   1.1533
 2BL  HE2  H  HCH3   0   0.219  -5.3616   0.2034  -0.0742
 2BL  HE3  H  HCH3   0   0.212  -5.2486  -0.2203   1.6307
 2BL  HG1  H  HCR6   0   0.268   2.1063   0.8078  -2.1297
 2BL  HG2  H  HCR6   0   0.271   2.1010   0.6487   2.1624
 2BL  HH1  H  HCR6   0   0.254   4.0552  -0.6707  -2.1741
 2BL  HH2  H  HCR6   0   0.254   4.0425  -0.8428   2.1010
 2BL  HJ1  H  HCH3   0   0.253   6.3184  -1.1581  -0.0704
 2BL  HJ2  H  HCH3   0   0.247   5.4396  -2.4125   0.7910
 2BL  HJ3  H  HCH3   0   0.247   5.4202  -2.3666  -0.9746
 2BL  O5   O  O      0  -0.617  -2.7085  -0.2616  -1.7557
 2BL  O6   O  OC    -1  -0.609  -3.3925  -2.1482  -0.7981
 2BL  H16  H  HNC1   0   0.403  -1.0223   0.7451  -1.1143
 2BL  S1   S  S      0   1.377   0.5528   1.8721   0.0496

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
 2BL  C1   C2   single    1.542  0.020  1.542
 2BL  C2   C3   single    1.540  0.020  1.540
 2BL  C2   C5   single    1.528  0.020  1.528
 2BL  C2   HA   single    0.970  0.020  1.090
 2BL  C3   C4   single    1.549  0.020  1.549
 2BL  C3   N1   single    1.456  0.020  1.456
 2BL  C3   HB   single    0.970  0.020  1.090
 2BL  C4   O1   deloc     1.241  0.020  1.241
 2BL  C4   O2   deloc     1.248  0.020  1.248
 2BL  C5   C6   single    1.523  0.020  1.523
 2BL  C5   HD1  single    0.970  0.020  1.090
 2BL  C5   HD2  single    0.970  0.020  1.090
 2BL  C6   HE1  single    0.970  0.020  1.090
 2BL  C6   HE2  single    0.970  0.020  1.090
 2BL  C6   HE3  single    0.970  0.020  1.090
 2BL  C7   C8   aromatic  1.388  0.020  1.388
 2BL  C7   C9   aromatic  1.386  0.020  1.386
 2BL  C7   S1   single    1.771  0.020  1.771
 2BL  C8   C10  aromatic  1.382  0.020  1.382
 2BL  C8   HG1  single    0.930  0.020  1.080
 2BL  C9   C11  aromatic  1.387  0.020  1.387
 2BL  C9   HG2  single    0.930  0.020  1.080
 2BL  C10  C12  aromatic  1.395  0.020  1.395
 2BL  C10  HH1  single    0.930  0.020  1.080
 2BL  C11  C12  aromatic  1.392  0.020  1.392
 2BL  C11  HH2  single    0.930  0.020  1.080
 2BL  C12  C13  single    1.500  0.020  1.500
 2BL  C13  HJ1  single    0.970  0.020  1.090
 2BL  C13  HJ2  single    0.970  0.020  1.090
 2BL  C13  HJ3  single    0.970  0.020  1.090
 2BL  O3   S1   double    1.459  0.020  1.459
 2BL  O4   S1   double    1.459  0.020  1.459
 2BL  S1   N1   single    1.620  0.020  1.620
 2BL  C1   O5   deloc     1.255  0.020  1.255
 2BL  C1   O6   deloc     1.244  0.020  1.244
 2BL  N1   H16  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
 2BL  O6   C1   O5   125.67  3.000
 2BL  O6   C1   C2   117.84  3.000
 2BL  O5   C1   C2   116.49  3.000
 2BL  HA   C2   C5   108.10  3.000
 2BL  HA   C2   C3   105.62  3.000
 2BL  C5   C2   C3   111.90  3.000
 2BL  HA   C2   C1   108.45  3.000
 2BL  C5   C2   C1   111.62  3.000
 2BL  C3   C2   C1   110.88  3.000
 2BL  HB   C3   N1   107.95  3.000
 2BL  HB   C3   C4   109.46  3.000
 2BL  N1   C3   C4   114.32  3.000
 2BL  HB   C3   C2   107.44  3.000
 2BL  N1   C3   C2   108.75  3.000
 2BL  C4   C3   C2   108.71  3.000
 2BL  O2   C4   O1   127.54  3.000
 2BL  O2   C4   C3   115.07  3.000
 2BL  O1   C4   C3   117.32  3.000
 2BL  HD2  C5   HD1  106.26  3.000
 2BL  HD2  C5   C6   109.71  3.000
 2BL  HD1  C5   C6   109.20  3.000
 2BL  HD2  C5   C2   109.77  3.000
 2BL  HD1  C5   C2   108.60  3.000
 2BL  C6   C5   C2   113.06  3.000
 2BL  HE3  C6   HE2  107.49  3.000
 2BL  HE3  C6   HE1  107.57  3.000
 2BL  HE2  C6   HE1  107.31  3.000
 2BL  HE3  C6   C5   111.34  3.000
 2BL  HE2  C6   C5   111.78  3.000
 2BL  HE1  C6   C5   111.12  3.000
 2BL  S1   C7   C9   119.92  3.000
 2BL  S1   C7   C8   119.41  3.000
 2BL  C9   C7   C8   120.65  3.000
 2BL  HG1  C8   C10  119.70  3.000
 2BL  HG1  C8   C7   120.94  3.000
 2BL  C10  C8   C7   119.36  3.000
 2BL  HG2  C9   C11  119.69  3.000
 2BL  HG2  C9   C7   121.01  3.000
 2BL  C11  C9   C7   119.30  3.000
 2BL  HH1  C10  C12  119.59  3.000
 2BL  HH1  C10  C8   119.20  3.000
 2BL  C12  C10  C8   121.21  3.000
 2BL  HH2  C11  C12  119.72  3.000
 2BL  HH2  C11  C9   119.11  3.000
 2BL  C12  C11  C9   121.17  3.000
 2BL  C13  C12  C11  120.95  3.000
 2BL  C13  C12  C10  120.73  3.000
 2BL  C11  C12  C10  118.31  3.000
 2BL  HJ3  C13  HJ2  108.33  3.000
 2BL  HJ3  C13  HJ1  107.24  3.000
 2BL  HJ2  C13  HJ1  107.33  3.000
 2BL  HJ3  C13  C12  111.45  3.000
 2BL  HJ2  C13  C12  111.53  3.000
 2BL  HJ1  C13  C12  110.77  3.000
 2BL  H16  N1   S1   115.93  3.000
 2BL  H16  N1   C3   112.76  3.000
 2BL  S1   N1   C3   121.75  3.000
 2BL  N1   S1   O4   106.19  3.000
 2BL  N1   S1   O3   107.67  3.000
 2BL  O4   S1   O3   119.04  3.000
 2BL  N1   S1   C7   109.66  3.000
 2BL  O4   S1   C7   107.63  3.000
 2BL  O3   S1   C7   106.48  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
 2BL  CONST_01  C12  C10  C8   C7      0.00   0.0  0
 2BL  CONST_02  C12  C11  C9   C7      0.00   0.0  0
 2BL  CONST_03  C11  C9   C7   C8      0.00   0.0  0
 2BL  CONST_04  C11  C12  C10  C8      0.00   0.0  0
 2BL  CONST_05  C10  C8   C7   C9      0.00   0.0  0
 2BL  CONST_06  C10  C12  C11  C9      0.00   0.0  0
 2BL  CONST_07  C13  C12  C10  C8    180.00   0.0  0
 2BL  CONST_08  C13  C12  C11  C9    180.00   0.0  0
 2BL  CONST_09  S1   C7   C8   C10   180.00   0.0  0
 2BL  CONST_10  S1   C7   C9   C11   180.00   0.0  0
 2BL  CONST_11  HH1  C10  C8   C7    180.00   0.0  0
 2BL  CONST_12  HH2  C11  C9   C7    180.00   0.0  0
 2BL  CONST_13  HG2  C9   C7   C8    180.00   0.0  0
 2BL  CONST_14  HG1  C8   C7   C9    180.00   0.0  0
 2BL  Var_01    O3   S1   C7   C8   -160.62  30.0  2
 2BL  Var_02    HJ1  C13  C12  C10    88.15  30.0  2
 2BL  Var_03    C7   S1   N1   C3     61.16  30.0  2
 2BL  Var_04    HE1  C6   C5   C2    175.98  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
 2BL  chir_01  C2  C1  C3  C5  negativ
 2BL  chir_02  C3  N1  C2  C4  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
 2BL  plan-1  C7   0.020
 2BL  plan-1  C8   0.020
 2BL  plan-1  C9   0.020
 2BL  plan-1  C10  0.020
 2BL  plan-1  C11  0.020
 2BL  plan-1  C12  0.020
 2BL  plan-1  C13  0.020
 2BL  plan-1  HG1  0.020
 2BL  plan-1  HG2  0.020
 2BL  plan-1  HH1  0.020
 2BL  plan-1  HH2  0.020
 2BL  plan-1  S1   0.020
 2BL  plan-2  C1   0.020
 2BL  plan-2  C2   0.020
 2BL  plan-2  O5   0.020
 2BL  plan-2  O6   0.020
 2BL  plan-3  C3   0.020
 2BL  plan-3  C4   0.020
 2BL  plan-3  O1   0.020
 2BL  plan-3  O2   0.020

