# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 18:59:13 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  46  28  .  2022-09-16  2022-11-17
;
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  -0.312  17.4367   5.4842  22.8567
 97U  CE1  C   CR16  0  -0.240  16.6775   6.1811  23.7874
 97U  CZ   C   CR16  0  -0.271  15.6419   7.0047  23.3671
 97U  CE2  C   CR16  0  -0.236  15.3680   7.1186  22.0102
 97U  CD2  C   CR16  0  -0.307  16.1249   6.4135  21.0849
 97U  CG   C   CR6   0   0.149  17.1724   5.5898  21.4944
 97U  CB   C   CH2   0  -0.523  17.9615   4.7945  20.4872
 97U  CA   C   CH1   0  -0.208  18.6807   5.6408  19.4232
 97U  C    C   C     0   0.560  19.9235   6.3950  19.8903
 97U  O    O   O     0  -0.433  20.7505   6.8319  19.1349
 97U  OXT  O   OH1   0  -0.575  19.9459   6.5741  21.1990
 97U  N    N   NH1   0  -0.664  18.9991   4.8858  18.2325
 97U  CAN  C   C     0   0.663  19.9679   3.9696  18.2183
 97U  OAX  O   O     0  -0.535  20.6381   3.7479  19.2374
 97U  CAA  C   CR6   0  -0.209  20.2479   3.2281  16.9649
 97U  CAB  C   CR16  0  -0.227  19.3859   3.2543  15.8752
 97U  CAC  C   CR6   0  -0.160  19.6727   2.5505  14.7246
 97U  CLA  CL  CL    0  -0.116  18.5504   2.6204  13.4067
 97U  CAD  C   CR6   0   0.241  20.8362   1.7973  14.6205
 97U  CAG  C   CH2   0  -0.524  21.1654   0.9806  13.4127
 97U  CAH  C   CH1   0   0.028  21.9807  -0.2251  13.8237
 97U  CAL  C   CH3   0  -0.681  22.4561  -1.0488  12.6506
 97U  OAI  O   O2    0  -0.443  23.1467   0.2068  14.5425
 97U  CAJ  C   C     0   0.570  23.0464   1.1106  15.5139
 97U  OAK  O   O     0  -0.409  24.0313   1.3664  16.1565
 97U  CAE  C   CR6   0  -0.283  21.7337   1.7834  15.6909
 97U  CAF  C   CR6   0   0.389  21.4337   2.4629  16.8895
 97U  OBB  O   OH1   0  -0.592  22.2476   2.3591  17.9195
 97U  HD1  H   HCR6  0   0.245  18.2449   4.8472  23.1956
 97U  HE1  H   HCR6  0   0.252  16.8980   6.0821  24.8427
 97U  HZ   H   HCR6  0   0.252  15.0503   7.5510  24.0905
 97U  HE2  H   HCR6  0   0.252  14.5591   7.7528  21.6706
 97U  HD2  H   HCR6  0   0.248  15.8865   6.5012  20.0306
 97U  HB1  H   HCH2  0   0.273  17.2699   4.1445  19.9452
 97U  HB2  H   HCH2  0   0.271  18.6678   4.1375  20.9943
 97U  HAM  H   HCH1  0   0.324  17.9922   6.4229  19.0881
 97U  H1   H   HOH1  0   0.483  20.7139   7.1120  21.4476
 97U  H    H   HNH1  0   0.427  18.5161   5.1388  17.3873
 97U  HAB  H   HCR6  0   0.286  18.4555   3.8055  15.9140
 97U  HAG  H   HCH2  0   0.286  21.7132   1.5869  12.6826
 97U  HAH  H   HCH2  0   0.280  20.2570   0.6381  12.9175
 97U  HAI  H   HCH1  0   0.254  21.3812  -0.8496  14.4951
 97U  HA1  H   HCH3  0   0.251  23.0552  -1.8967  12.9811
 97U  HA2  H   HCH3  0   0.243  21.5953  -1.4399  12.1094
 97U  HA3  H   HCH3  0   0.238  23.0482  -0.4478  11.9597
 97U  H2   H   HOH1  0   0.485  21.8169   2.8420  18.6770

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    1.732  0.020  1.732
 97U  CAL  CAH  single    1.510  0.020  1.510
 97U  CAG  CAH  single    1.512  0.020  1.512
 97U  CAG  CAD  single    1.495  0.020  1.495
 97U  CAC  CAD  aromatic  1.390  0.020  1.390
 97U  CAC  CAB  aromatic  1.379  0.020  1.379
 97U  CAH  OAI  single    1.436  0.020  1.436
 97U  CAD  CAE  aromatic  1.397  0.020  1.397
 97U  CAB  CAA  aromatic  1.390  0.020  1.390
 97U  OAI  CAJ  single    1.331  0.020  1.331
 97U  CAE  CAJ  single    1.486  0.020  1.486
 97U  CAE  CAF  aromatic  1.410  0.020  1.410
 97U  CAJ  OAK  double    1.203  0.020  1.203
 97U  CAA  CAF  aromatic  1.413  0.020  1.413
 97U  CAA  CAN  single    1.483  0.020  1.483
 97U  CAF  OBB  single    1.317  0.020  1.317
 97U  N    CAN  single    1.334  0.020  1.334
 97U  N    CA   single    1.445  0.020  1.445
 97U  CAN  OAX  double    1.240  0.020  1.240
 97U  CA   CB   single    1.538  0.020  1.538
 97U  CA   C    single    1.527  0.020  1.527
 97U  CB   CG   single    1.507  0.020  1.507
 97U  C    O    double    1.202  0.020  1.202
 97U  C    OXT  single    1.321  0.020  1.321
 97U  CG   CD2  aromatic  1.394  0.020  1.394
 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  1.388  0.020  1.388
 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  OXT  H1   single    0.850  0.020  0.980
 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   119.51  3.000
 97U  HD1  CD1  CE1  119.55  3.000
 97U  CG   CD1  CE1  120.94  3.000
 97U  HE1  CE1  CZ   120.08  3.000
 97U  HE1  CE1  CD1  119.74  3.000
 97U  CZ   CE1  CD1  120.18  3.000
 97U  HZ   CZ   CE2  120.25  3.000
 97U  HZ   CZ   CE1  120.32  3.000
 97U  CE2  CZ   CE1  119.44  3.000
 97U  HE2  CE2  CD2  119.73  3.000
 97U  HE2  CE2  CZ   120.12  3.000
 97U  CD2  CE2  CZ   120.14  3.000
 97U  HD2  CD2  CG   119.91  3.000
 97U  HD2  CD2  CE2  119.15  3.000
 97U  CG   CD2  CE2  120.94  3.000
 97U  CB   CG   CD2  120.61  3.000
 97U  CD2  CG   CD1  118.37  3.000
 97U  CB   CG   CD1  120.99  3.000
 97U  HB2  CB   HB1  106.40  3.000
 97U  HB2  CB   CA   110.52  3.000
 97U  HB1  CB   CA   106.27  3.000
 97U  HB2  CB   CG   110.28  3.000
 97U  HB1  CB   CG   108.30  3.000
 97U  CA   CB   CG   114.65  3.000
 97U  HAM  CA   N    105.05  3.000
 97U  HAM  CA   C    104.64  3.000
 97U  N    CA   C    109.31  3.000
 97U  HAM  CA   CB   108.10  3.000
 97U  C    CA   CB   116.15  3.000
 97U  N    CA   CB   112.68  3.000
 97U  OXT  C    O    124.16  3.000
 97U  OXT  C    CA   112.57  3.000
 97U  O    C    CA   123.17  3.000
 97U  H1   OXT  C    110.03  3.000
 97U  H    N    CAN  120.85  3.000
 97U  H    N    CA   117.07  3.000
 97U  CAN  N    CA   121.85  3.000
 97U  CAA  CAN  OAX  120.22  3.000
 97U  OAX  CAN  N    120.46  3.000
 97U  CAA  CAN  N    119.32  3.000
 97U  CAF  CAA  CAB  119.26  3.000
 97U  CAF  CAA  CAN  118.31  3.000
 97U  CAB  CAA  CAN  122.43  3.000
 97U  HAB  CAB  CAC  117.95  3.000
 97U  HAB  CAB  CAA  120.99  3.000
 97U  CAC  CAB  CAA  121.04  3.000
 97U  CAD  CAC  CLA  120.48  3.000
 97U  CAD  CAC  CAB  120.88  3.000
 97U  CLA  CAC  CAB  118.65  3.000
 97U  CAE  CAD  CAG  118.17  3.000
 97U  CAE  CAD  CAC  119.07  3.000
 97U  CAG  CAD  CAC  122.75  3.000
 97U  HAH  CAG  HAG  106.72  3.000
 97U  HAH  CAG  CAH  108.80  3.000
 97U  HAG  CAG  CAH  110.65  3.000
 97U  HAH  CAG  CAD  110.81  3.000
 97U  HAG  CAG  CAD  110.26  3.000
 97U  CAH  CAG  CAD  109.56  3.000
 97U  HAI  CAH  OAI  107.99  3.000
 97U  HAI  CAH  CAL  109.72  3.000
 97U  OAI  CAH  CAL  107.29  3.000
 97U  HAI  CAH  CAG  109.03  3.000
 97U  OAI  CAH  CAG  109.50  3.000
 97U  CAL  CAH  CAG  113.17  3.000
 97U  HA3  CAL  HA2  108.19  3.000
 97U  HA3  CAL  HA1  108.82  3.000
 97U  HA2  CAL  HA1  107.80  3.000
 97U  HA3  CAL  CAH  111.26  3.000
 97U  HA2  CAL  CAH  109.45  3.000
 97U  HA1  CAL  CAH  111.22  3.000
 97U  CAJ  OAI  CAH  120.56  3.000
 97U  CAE  CAJ  OAK  124.28  3.000
 97U  OAK  CAJ  OAI  118.20  3.000
 97U  CAE  CAJ  OAI  117.46  3.000
 97U  CAF  CAE  CAJ  120.50  3.000
 97U  CAF  CAE  CAD  120.65  3.000
 97U  CAJ  CAE  CAD  118.74  3.000
 97U  OBB  CAF  CAE  119.70  3.000
 97U  OBB  CAF  CAA  121.30  3.000
 97U  CAE  CAF  CAA  119.00  3.000
 97U  H2   OBB  CAF  106.82  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  CONST_39  H1   OXT  C    CA    180.00   0.0  0
 97U  CONST_40  H1   OXT  C    O       0.00   0.0  0
 97U  Var_01    CAH  CAG  CAD  CAC  -149.35  30.0  1
 97U  Var_02    OAI  CAJ  CAE  CAD   -21.07  30.0  1
 97U  Var_03    CAE  CAD  CAG  CAH    29.83  30.0  1
 97U  Var_04    CAE  CAJ  OAI  CAH    -8.33  30.0  1
 97U  Var_05    CAF  CAE  CAJ  OAI   162.67  30.0  1
 97U  Var_06    OAK  CAJ  CAE  CAD   156.02  30.0  1
 97U  Var_07    OAK  CAJ  OAI  CAH   174.40  30.0  1
 97U  Var_08    CAF  CAE  CAJ  OAK   -20.25  30.0  1
 97U  Var_09    HAG  CAG  CAD  CAC    88.64  30.0  1
 97U  Var_10    HAH  CAG  CAD  CAC   -29.29  30.0  1
 97U  Var_11    HAG  CAG  CAD  CAE   -92.17  30.0  1
 97U  Var_12    HAH  CAG  CAD  CAE   149.90  30.0  1
 97U  Var_13    CA   CB   CG   CD1  -122.22  30.0  3
 97U  Var_14    CA   CB   CG   CD2    60.16  30.0  3
 97U  Var_15    CAB  CAA  CAN  N     -12.74  30.0  2
 97U  Var_16    CAF  CAA  CAN  N     167.67  30.0  2
 97U  Var_17    CAB  CAA  CAN  OAX   167.99  30.0  2
 97U  Var_18    CAF  CAA  CAN  OAX   -11.59  30.0  2
 97U  Var_19    HB1  CB   CG   CD1   119.34  30.0  3
 97U  Var_20    HB2  CB   CG   CD1     3.28  30.0  3
 97U  Var_21    HB1  CB   CG   CD2   -58.28  30.0  3
 97U  Var_22    HB2  CB   CG   CD2  -174.34  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
 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-4  H1   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

