# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:29:45 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  38  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 PERFECT
;

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   0.565  -3.3209  -1.0293  -0.7544
 2BL  C2   C  CH1   0  -0.351  -2.6901  -0.4743   0.4987
 2BL  C3   C  CH1   0  -0.243  -1.1605  -0.3985   0.3300
 2BL  C4   C  C     0   0.565  -0.5487  -1.7139  -0.1415
 2BL  C5   C  CH2   0  -0.418  -3.2640   0.9031   0.8774
 2BL  C6   C  CH3   0  -0.664  -4.7066   0.8865   1.3636
 2BL  C7   C  CR6   0  -0.201   1.9298   0.8391   0.0513
 2BL  C8   C  CR16  0  -0.206   2.6190   0.5128  -1.1105
 2BL  C9   C  CR16  0  -0.226   2.3935   0.4291   1.2920
 2BL  C10  C  CR16  0  -0.287   3.7817  -0.2289  -1.0197
 2BL  C11  C  CR16  0  -0.287   3.5604  -0.3171   1.3635
 2BL  C12  C  CR6   0   0.110   4.2709  -0.6573   0.2158
 2BL  C13  C  CH3   0  -0.721   5.5452  -1.4410   0.3041
 2BL  O1   O  O     0  -0.413   0.3012  -1.8011  -0.9857
 2BL  O2   O  OH1   0  -0.588  -1.0609  -2.7428   0.5147
 2BL  O3   O  OS    0  -0.651   0.0722   2.2069   1.2619
 2BL  O4   O  OS    0  -0.657   0.5310   2.6875  -1.1709
 2BL  N1   N  NC1   0  -0.708  -0.7562   0.6865  -0.5307
 2BL  HA   H  HCH1  0   0.299  -2.9019  -1.1581   1.3246
 2BL  HB   H  HCH1  0   0.329  -0.7653  -0.2149   1.3351
 2BL  HD1  H  HCH2  0   0.247  -2.6284   1.2971   1.6734
 2BL  HD2  H  HCH2  0   0.243  -3.1578   1.5897   0.0367
 2BL  HE1  H  HCH3  0   0.235  -4.9747   1.8724   1.7432
 2BL  HE2  H  HCH3  0   0.229  -5.4136   0.6418   0.5726
 2BL  HE3  H  HCH3  0   0.223  -4.8497   0.1711   2.1747
 2BL  HG1  H  HCR6  0   0.279   2.2578   0.8276  -2.0806
 2BL  HG2  H  HCR6  0   0.281   1.8668   0.6867   2.2005
 2BL  HH1  H  HCR6  0   0.262   4.3178  -0.4812  -1.9262
 2BL  HH2  H  HCR6  0   0.263   3.9228  -0.6338   2.3334
 2BL  HJ1  H  HCH3  0   0.257   6.4098  -0.7749   0.2742
 2BL  HJ2  H  HCH3  0   0.249   5.6011  -2.0078   1.2323
 2BL  HJ3  H  HCH3  0   0.251   5.6450  -2.1367  -0.5286
 2BL  HOB  H  HOH1  0   0.490  -0.6554  -3.5710   0.2154
 2BL  O5   O  O     0  -0.444  -2.7917  -1.0041  -1.8408
 2BL  O6   O  OH1   0  -0.580  -4.5187  -1.5477  -0.5432
 2BL  H16  H  HNC1  0   0.417  -0.7598   0.4873  -1.5244
 2BL  H17  H  HOH1  0   0.484  -4.9027  -1.8555  -1.3788
 2BL  S1   S  S     0   1.369   0.4169   1.7427  -0.0727

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    1.509  0.020  1.509
 2BL  C2   C3   single    1.541  0.020  1.541
 2BL  C2   C5   single    1.540  0.020  1.540
 2BL  C2   HA   single    0.970  0.020  1.090
 2BL  C3   C4   single    1.525  0.020  1.525
 2BL  C3   N1   single    1.443  0.020  1.443
 2BL  C3   HB   single    0.970  0.020  1.090
 2BL  C4   O1   double    1.201  0.020  1.201
 2BL  C4   O2   single    1.324  0.020  1.324
 2BL  C5   C6   single    1.522  0.020  1.522
 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  1.390  0.020  1.390
 2BL  C7   C9   aromatic  1.387  0.020  1.387
 2BL  C7   S1   single    1.767  0.020  1.767
 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  1.396  0.020  1.396
 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    1.499  0.020  1.499
 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  O2   HOB  single    0.850  0.020  0.980
 2BL  O3   S1   double    1.454  0.020  1.454
 2BL  O4   S1   double    1.453  0.020  1.453
 2BL  S1   N1   single    1.644  0.020  1.644
 2BL  C1   O5   double    1.209  0.020  1.209
 2BL  C1   O6   single    1.322  0.020  1.322
 2BL  N1   H16  single    0.890  0.020  1.040
 2BL  O6   H17  single    0.850  0.020  0.980

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   123.26  3.000
 2BL  O6   C1   C2   112.98  3.000
 2BL  O5   C1   C2   123.77  3.000
 2BL  HA   C2   C5   107.55  3.000
 2BL  HA   C2   C3   107.81  3.000
 2BL  C5   C2   C3   110.67  3.000
 2BL  HA   C2   C1   108.45  3.000
 2BL  C5   C2   C1   112.19  3.000
 2BL  C3   C2   C1   110.01  3.000
 2BL  HB   C3   N1   108.68  3.000
 2BL  HB   C3   C4   106.46  3.000
 2BL  N1   C3   C4   110.59  3.000
 2BL  HB   C3   C2   105.43  3.000
 2BL  N1   C3   C2   112.36  3.000
 2BL  C4   C3   C2   112.93  3.000
 2BL  O2   C4   O1   124.46  3.000
 2BL  O2   C4   C3   111.21  3.000
 2BL  O1   C4   C3   124.31  3.000
 2BL  HD2  C5   HD1  106.14  3.000
 2BL  HD2  C5   C6   110.20  3.000
 2BL  HD1  C5   C6   108.82  3.000
 2BL  HD2  C5   C2   109.72  3.000
 2BL  HD1  C5   C2   106.56  3.000
 2BL  C6   C5   C2   114.96  3.000
 2BL  HE3  C6   HE2  107.91  3.000
 2BL  HE3  C6   HE1  107.58  3.000
 2BL  HE2  C6   HE1  107.25  3.000
 2BL  HE3  C6   C5   111.65  3.000
 2BL  HE2  C6   C5   112.69  3.000
 2BL  HE1  C6   C5   109.53  3.000
 2BL  S1   C7   C9   120.03  3.000
 2BL  S1   C7   C8   119.09  3.000
 2BL  C9   C7   C8   120.85  3.000
 2BL  HG1  C8   C10  119.73  3.000
 2BL  HG1  C8   C7   121.04  3.000
 2BL  C10  C8   C7   119.23  3.000
 2BL  HG2  C9   C11  119.65  3.000
 2BL  HG2  C9   C7   121.23  3.000
 2BL  C11  C9   C7   119.11  3.000
 2BL  HH1  C10  C12  119.72  3.000
 2BL  HH1  C10  C8   119.11  3.000
 2BL  C12  C10  C8   121.17  3.000
 2BL  HH2  C11  C12  119.75  3.000
 2BL  HH2  C11  C9   119.02  3.000
 2BL  C12  C11  C9   121.23  3.000
 2BL  C13  C12  C11  120.89  3.000
 2BL  C13  C12  C10  120.70  3.000
 2BL  C11  C12  C10  118.40  3.000
 2BL  HJ3  C13  HJ2  108.32  3.000
 2BL  HJ3  C13  HJ1  107.22  3.000
 2BL  HJ2  C13  HJ1  107.47  3.000
 2BL  HJ3  C13  C12  111.52  3.000
 2BL  HJ2  C13  C12  111.47  3.000
 2BL  HJ1  C13  C12  110.65  3.000
 2BL  HOB  O2   C4   110.43  3.000
 2BL  H16  N1   S1   113.70  3.000
 2BL  H16  N1   C3   115.86  3.000
 2BL  S1   N1   C3   121.13  3.000
 2BL  H17  O6   C1   110.21  3.000
 2BL  N1   S1   O4   105.26  3.000
 2BL  N1   S1   O3   106.95  3.000
 2BL  O4   S1   O3   120.30  3.000
 2BL  N1   S1   C7   107.58  3.000
 2BL  O4   S1   C7   108.57  3.000
 2BL  O3   S1   C7   107.57  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  CONST_15  H17  O6   C1   C2    180.00   0.0  0
 2BL  CONST_16  HOB  O2   C4   C3    180.00   0.0  0
 2BL  Var_01    O3   S1   C7   C8   -167.34  30.0  2
 2BL  Var_02    HJ1  C13  C12  C10    81.85  30.0  2
 2BL  Var_03    C7   S1   N1   C3     65.16  30.0  1
 2BL  Var_04    HE1  C6   C5   C2    171.75  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-2  H17  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
 2BL  plan-3  HOB  0.020

