# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 13:36:57 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@@H](Cc3ccccc3)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
 97U  97U  "(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid"  ligand  45  28  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_97U
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
 97U  CD1  C   CR16   0  -0.317  17.6686   5.7809  22.8876
 97U  CE1  C   CR16   0  -0.242  16.7648   6.4008  23.7404
 97U  CZ   C   CR16   0  -0.277  15.5242   6.8074  23.2677
 97U  CE2  C   CR16   0  -0.239  15.1950   6.5791  21.9376
 97U  CD2  C   CR16   0  -0.308  16.0999   5.9499  21.0934
 97U  CG   C   CR6    0   0.158  17.3522   5.5426  21.5528
 97U  CB   C   CH2    0  -0.507  18.3039   4.8205  20.6370
 97U  CA   C   CH1    0  -0.212  18.7942   5.6585  19.4434
 97U  C    C   C      0   0.420  19.9670   6.6356  19.7725
 97U  O    O   O      0  -0.596  20.6805   6.9812  18.8163
 97U  OXT  O   OC    -1  -0.580  20.0364   7.0153  20.9536
 97U  N    N   NH1    0  -0.653  19.0938   4.8366  18.2823
 97U  CAN  C   C      0   0.655  20.1323   4.0157  18.2312
 97U  OAX  O   O      0  -0.553  20.8211   3.7778  19.2400
 97U  CAA  C   CR6    0  -0.210  20.4553   3.3271  16.9524
 97U  CAB  C   CR16   0  -0.234  19.9034   3.7041  15.7360
 97U  CAC  C   CR6    0  -0.164  20.1968   3.0165  14.5755
 97U  CLA  CL  CL     0  -0.120  19.4754   3.5477  13.0909
 97U  CAD  C   CR6    0   0.237  21.0560   1.9256  14.5907
 97U  CAG  C   CH2    0  -0.525  21.3483   1.1032  13.3768
 97U  CAH  C   CH1    0   0.030  21.6227  -0.3245  13.7955
 97U  CAL  C   CH3    0  -0.681  22.0303  -1.2131  12.6446
 97U  OAI  O   O2     0  -0.445  22.6950  -0.3456  14.7515
 97U  CAJ  C   C      0   0.566  22.7219   0.5177  15.7650
 97U  OAK  O   O      0  -0.410  23.6092   0.4155  16.5721
 97U  CAE  C   CR6    0  -0.282  21.6784   1.5725  15.7912
 97U  CAF  C   CR6    0   0.387  21.3917   2.2674  16.9836
 97U  OBB  O   OH1    0  -0.597  21.9712   1.9106  18.1096
 97U  HD1  H   HCR6   0   0.237  18.6348   5.4712  23.2669
 97U  HE1  H   HCR6   0   0.247  17.0326   6.5704  24.7758
 97U  HZ   H   HCR6   0   0.248  14.8191   7.2932  23.9298
 97U  HE2  H   HCR6   0   0.247  14.2287   6.8858  21.5575
 97U  HD2  H   HCR6   0   0.241  15.8212   5.7660  20.0613
 97U  HB1  H   HCH2   0   0.242  17.7811   3.9452  20.2404
 97U  HB2  H   HCH2   0   0.247  19.1501   4.4443  21.2098
 97U  HAM  H   HCH1   0   0.266  17.9609   6.2871  19.1150
 97U  H    H   HNH1   0   0.412  18.5354   4.9858  17.4598
 97U  HAB  H   HCR6   0   0.284  19.2341   4.5513  15.6678
 97U  HAG  H   HCH2   0   0.284  22.2049   1.5154  12.8320
 97U  HAH  H   HCH2   0   0.278  20.5013   1.1159  12.6913
 97U  HAI  H   HCH1   0   0.253  20.7284  -0.7313  14.2804
 97U  HA1  H   HCH3   0   0.251  22.2376  -2.2277  12.9834
 97U  HA2  H   HCH3   0   0.243  21.2200  -1.2639  11.9178
 97U  HA3  H   HCH3   0   0.237  22.9153  -0.8241  12.1398
 97U  H2   H   HOH1   0   0.482  21.6628   2.5728  18.8004

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
 97U  CLA  CAC  single    1.734  0.020  1.734
 97U  CAL  CAH  single    1.510  0.020  1.510
 97U  CAG  CAH  single    1.513  0.020  1.513
 97U  CAG  CAD  single    1.495  0.020  1.495
 97U  CAC  CAD  aromatic  1.389  0.020  1.389
 97U  CAC  CAB  aromatic  1.380  0.020  1.380
 97U  CAH  OAI  single    1.437  0.020  1.437
 97U  CAD  CAE  aromatic  1.398  0.020  1.398
 97U  CAB  CAA  aromatic  1.388  0.020  1.388
 97U  OAI  CAJ  single    1.332  0.020  1.332
 97U  CAE  CAJ  single    1.484  0.020  1.484
 97U  CAE  CAF  aromatic  1.410  0.020  1.410
 97U  CAJ  OAK  double    1.204  0.020  1.204
 97U  CAA  CAF  aromatic  1.415  0.020  1.415
 97U  CAA  CAN  single    1.488  0.020  1.488
 97U  CAF  OBB  single    1.316  0.020  1.316
 97U  N    CAN  single    1.325  0.020  1.325
 97U  N    CA   single    1.454  0.020  1.454
 97U  CAN  OAX  double    1.244  0.020  1.244
 97U  CA   CB   single    1.539  0.020  1.539
 97U  CA   C    single    1.562  0.020  1.562
 97U  CB   CG   single    1.505  0.020  1.505
 97U  C    O    deloc     1.242  0.020  1.242
 97U  C    OXT  deloc     1.243  0.020  1.243
 97U  CG   CD2  aromatic  1.395  0.020  1.395
 97U  CG   CD1  aromatic  1.392  0.020  1.392
 97U  CD2  CE2  aromatic  1.388  0.020  1.388
 97U  CD1  CE1  aromatic  1.389  0.020  1.389
 97U  CE2  CZ   aromatic  1.389  0.020  1.389
 97U  CE1  CZ   aromatic  1.389  0.020  1.389
 97U  CD1  HD1  single    0.930  0.020  1.080
 97U  CE1  HE1  single    0.930  0.020  1.080
 97U  CZ   HZ   single    0.930  0.020  1.080
 97U  CE2  HE2  single    0.930  0.020  1.080
 97U  CD2  HD2  single    0.930  0.020  1.080
 97U  CB   HB1  single    0.970  0.020  1.090
 97U  CB   HB2  single    0.970  0.020  1.090
 97U  CA   HAM  single    0.970  0.020  1.090
 97U  N    H    single    0.860  0.020  1.020
 97U  CAB  HAB  single    0.930  0.020  1.080
 97U  CAG  HAG  single    0.970  0.020  1.090
 97U  CAG  HAH  single    0.970  0.020  1.090
 97U  CAH  HAI  single    0.970  0.020  1.090
 97U  CAL  HA1  single    0.970  0.020  1.090
 97U  CAL  HA2  single    0.970  0.020  1.090
 97U  CAL  HA3  single    0.970  0.020  1.090
 97U  OBB  H2   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
 97U  HD1  CD1  CG   119.30  3.000
 97U  HD1  CD1  CE1  119.55  3.000
 97U  CG   CD1  CE1  121.15  3.000
 97U  HE1  CE1  CZ   120.04  3.000
 97U  HE1  CE1  CD1  119.75  3.000
 97U  CZ   CE1  CD1  120.21  3.000
 97U  HZ   CZ   CE2  120.34  3.000
 97U  HZ   CZ   CE1  120.34  3.000
 97U  CE2  CZ   CE1  119.32  3.000
 97U  HE2  CE2  CD2  119.77  3.000
 97U  HE2  CE2  CZ   120.07  3.000
 97U  CD2  CE2  CZ   120.15  3.000
 97U  HD2  CD2  CG   119.64  3.000
 97U  HD2  CD2  CE2  119.20  3.000
 97U  CG   CD2  CE2  121.15  3.000
 97U  CB   CG   CD2  120.49  3.000
 97U  CD2  CG   CD1  118.02  3.000
 97U  CB   CG   CD1  121.45  3.000
 97U  HB2  CB   HB1  106.60  3.000
 97U  HB2  CB   CA   110.40  3.000
 97U  HB1  CB   CA   107.87  3.000
 97U  HB2  CB   CG   109.69  3.000
 97U  HB1  CB   CG   107.59  3.000
 97U  CA   CB   CG   114.34  3.000
 97U  HAM  CA   N    104.00  3.000
 97U  HAM  CA   C    106.01  3.000
 97U  N    CA   C    111.55  3.000
 97U  HAM  CA   CB   107.64  3.000
 97U  C    CA   CB   114.63  3.000
 97U  N    CA   CB   112.17  3.000
 97U  OXT  C    O    127.92  3.000
 97U  OXT  C    CA   115.69  3.000
 97U  O    C    CA   116.32  3.000
 97U  H    N    CAN  119.73  3.000
 97U  H    N    CA   117.07  3.000
 97U  CAN  N    CA   122.87  3.000
 97U  CAA  CAN  OAX  119.21  3.000
 97U  OAX  CAN  N    121.41  3.000
 97U  CAA  CAN  N    119.35  3.000
 97U  CAF  CAA  CAB  119.08  3.000
 97U  CAF  CAA  CAN  118.13  3.000
 97U  CAB  CAA  CAN  122.77  3.000
 97U  HAB  CAB  CAC  117.94  3.000
 97U  HAB  CAB  CAA  120.93  3.000
 97U  CAC  CAB  CAA  121.13  3.000
 97U  CAD  CAC  CLA  120.49  3.000
 97U  CAD  CAC  CAB  120.90  3.000
 97U  CLA  CAC  CAB  118.61  3.000
 97U  CAE  CAD  CAG  118.12  3.000
 97U  CAE  CAD  CAC  118.91  3.000
 97U  CAG  CAD  CAC  122.97  3.000
 97U  HAH  CAG  HAG  106.88  3.000
 97U  HAH  CAG  CAH  109.04  3.000
 97U  HAG  CAG  CAH  110.54  3.000
 97U  HAH  CAG  CAD  110.63  3.000
 97U  HAG  CAG  CAD  110.46  3.000
 97U  CAH  CAG  CAD  109.26  3.000
 97U  HAI  CAH  OAI  108.02  3.000
 97U  HAI  CAH  CAL  109.82  3.000
 97U  OAI  CAH  CAL  107.28  3.000
 97U  HAI  CAH  CAG  108.95  3.000
 97U  OAI  CAH  CAG  109.48  3.000
 97U  CAL  CAH  CAG  113.16  3.000
 97U  HA3  CAL  HA2  108.14  3.000
 97U  HA3  CAL  HA1  108.77  3.000
 97U  HA2  CAL  HA1  107.79  3.000
 97U  HA3  CAL  CAH  111.21  3.000
 97U  HA2  CAL  CAH  109.58  3.000
 97U  HA1  CAL  CAH  111.24  3.000
 97U  CAJ  OAI  CAH  120.79  3.000
 97U  CAE  CAJ  OAK  124.53  3.000
 97U  OAK  CAJ  OAI  118.05  3.000
 97U  CAE  CAJ  OAI  117.39  3.000
 97U  CAF  CAE  CAJ  120.56  3.000
 97U  CAF  CAE  CAD  120.77  3.000
 97U  CAJ  CAE  CAD  118.52  3.000
 97U  OBB  CAF  CAE  120.05  3.000
 97U  OBB  CAF  CAA  120.91  3.000
 97U  CAE  CAF  CAA  119.03  3.000
 97U  H2   OBB  CAF  105.92  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
 97U  CONST_01  CE2  CD2  CG   CD1     0.00   0.0  0
 97U  CONST_02  CE2  CZ   CE1  CD1     0.00   0.0  0
 97U  CONST_03  CD2  CG   CD1  CE1     0.00   0.0  0
 97U  CONST_04  CD2  CE2  CZ   CE1     0.00   0.0  0
 97U  CONST_05  CG   CD2  CE2  CZ      0.00   0.0  0
 97U  CONST_06  CG   CD1  CE1  CZ      0.00   0.0  0
 97U  CONST_07  CAD  CAC  CAB  CAA     0.00   0.0  0
 97U  CONST_08  CAD  CAE  CAF  CAA     0.00   0.0  0
 97U  CONST_09  CAE  CAD  CAC  CAB     0.00   0.0  0
 97U  CONST_10  CAE  CAF  CAA  CAB     0.00   0.0  0
 97U  CONST_11  CAF  CAE  CAD  CAC     0.00   0.0  0
 97U  CONST_12  CAF  CAA  CAB  CAC     0.00   0.0  0
 97U  CONST_13  CB   CG   CD1  CE1   180.00   0.0  0
 97U  CONST_14  CB   CG   CD2  CE2   180.00   0.0  0
 97U  CONST_15  CAC  CAB  CAA  CAN   180.00   0.0  0
 97U  CONST_16  CAE  CAF  CAA  CAN   180.00   0.0  0
 97U  CONST_17  CLA  CAC  CAB  CAA   180.00   0.0  0
 97U  CONST_18  OBB  CAF  CAA  CAB   180.00   0.0  0
 97U  CONST_19  CAG  CAD  CAC  CLA     0.00   0.0  0
 97U  CONST_20  CAE  CAD  CAC  CLA   180.00   0.0  0
 97U  CONST_21  OBB  CAF  CAE  CAD   180.00   0.0  0
 97U  CONST_22  OBB  CAF  CAE  CAJ     0.00   0.0  0
 97U  CONST_23  HD2  CD2  CG   CD1   180.00   0.0  0
 97U  CONST_24  HZ   CZ   CE1  CD1   180.00   0.0  0
 97U  CONST_25  HE2  CE2  CZ   CE1   180.00   0.0  0
 97U  CONST_26  HD2  CD2  CE2  CZ    180.00   0.0  0
 97U  CONST_27  HD1  CD1  CE1  CZ    180.00   0.0  0
 97U  CONST_28  HE1  CE1  CZ   CE2   180.00   0.0  0
 97U  CONST_29  HD1  CD1  CG   CD2   180.00   0.0  0
 97U  CONST_30  HZ   CZ   CE2  CD2   180.00   0.0  0
 97U  CONST_31  HE2  CE2  CD2  CG    180.00   0.0  0
 97U  CONST_32  HE1  CE1  CD1  CG    180.00   0.0  0
 97U  CONST_33  HAB  CAB  CAC  CAD   180.00   0.0  0
 97U  CONST_34  HAB  CAB  CAA  CAF   180.00   0.0  0
 97U  CONST_35  CAA  CAN  N    CA    180.00   0.0  0
 97U  CONST_36  H    N    CAN  CAA     0.00   0.0  0
 97U  CONST_37  OAX  CAN  N    CA      0.00   0.0  0
 97U  CONST_38  H    N    CAN  OAX   180.00   0.0  0
 97U  Var_01    CAH  CAG  CAD  CAC  -148.74  30.0  1
 97U  Var_02    OAI  CAJ  CAE  CAD   -22.88  30.0  1
 97U  Var_03    CAE  CAD  CAG  CAH    31.16  30.0  1
 97U  Var_04    CAE  CAJ  OAI  CAH    -5.61  30.0  1
 97U  Var_05    CAF  CAE  CAJ  OAI   161.59  30.0  1
 97U  Var_06    OAK  CAJ  CAE  CAD   154.79  30.0  1
 97U  Var_07    OAK  CAJ  OAI  CAH   176.56  30.0  1
 97U  Var_08    CAF  CAE  CAJ  OAK   -20.74  30.0  1
 97U  Var_09    HAG  CAG  CAD  CAC    89.46  30.0  1
 97U  Var_10    HAH  CAG  CAD  CAC   -28.69  30.0  1
 97U  Var_11    HAG  CAG  CAD  CAE   -90.64  30.0  1
 97U  Var_12    HAH  CAG  CAD  CAE   151.21  30.0  1
 97U  Var_13    CA   CB   CG   CD1  -117.84  30.0  2
 97U  Var_14    CA   CB   CG   CD2    64.54  30.0  2
 97U  Var_15    CAB  CAA  CAN  N      13.90  30.0  2
 97U  Var_16    CAF  CAA  CAN  N    -167.77  30.0  2
 97U  Var_17    CAB  CAA  CAN  OAX  -168.16  30.0  2
 97U  Var_18    CAF  CAA  CAN  OAX    10.17  30.0  2
 97U  Var_19    HB1  CB   CG   CD1   122.37  30.0  2
 97U  Var_20    HB2  CB   CG   CD1     6.79  30.0  2
 97U  Var_21    HB1  CB   CG   CD2   -55.25  30.0  2
 97U  Var_22    HB2  CB   CG   CD2  -170.83  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
 97U  chir_01  CA   N    CB   C    negativ
 97U  chir_02  CAH  CAL  CAG  OAI  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
 97U  plan-1  CD1  0.020
 97U  plan-1  CE1  0.020
 97U  plan-1  CZ   0.020
 97U  plan-1  CE2  0.020
 97U  plan-1  CD2  0.020
 97U  plan-1  CG   0.020
 97U  plan-1  CB   0.020
 97U  plan-1  HD1  0.020
 97U  plan-1  HE1  0.020
 97U  plan-1  HZ   0.020
 97U  plan-1  HE2  0.020
 97U  plan-1  HD2  0.020
 97U  plan-2  CAN  0.020
 97U  plan-2  CAA  0.020
 97U  plan-2  CAB  0.020
 97U  plan-2  CAC  0.020
 97U  plan-2  CLA  0.020
 97U  plan-2  CAD  0.020
 97U  plan-2  CAG  0.020
 97U  plan-2  CAJ  0.020
 97U  plan-2  CAE  0.020
 97U  plan-2  CAF  0.020
 97U  plan-2  OBB  0.020
 97U  plan-2  HAB  0.020
 97U  plan-3  CA   0.020
 97U  plan-3  N    0.020
 97U  plan-3  CAN  0.020
 97U  plan-3  OAX  0.020
 97U  plan-3  CAA  0.020
 97U  plan-3  H    0.020
 97U  plan-4  CA   0.020
 97U  plan-4  C    0.020
 97U  plan-4  O    0.020
 97U  plan-4  OXT  0.020
 97U  plan-5  OAI  0.020
 97U  plan-5  CAJ  0.020
 97U  plan-5  OAK  0.020
 97U  plan-5  CAE  0.020

