# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 02:12:46 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: (2S)-2-ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[C@@H](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)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
 AZ2  AZ2  '(2S)-2-ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid'  ligand  51  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AZ2
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
 AZ2  C1    C  CR6    0   0.123   0.1694   1.0096  -4.3079
 AZ2  C2    C  CH2    0  -0.548  -0.4140   1.2538  -5.6700
 AZ2  C5    C  CH1    0  -0.023  -0.8901  -0.0346  -6.3477
 AZ2  O7    O  O2     0  -0.481   0.2389  -0.8406  -6.5516
 AZ2  C8    C  CH2    0  -0.137  -0.0571  -2.1855  -6.8325
 AZ2  C11   C  CH3    0  -0.689   1.2352  -2.9369  -7.0651
 AZ2  C15   C  C      0   0.368  -1.6584   0.3137  -7.6460
 AZ2  O16   O  OC    -1  -0.620  -2.7950   0.7980  -7.4677
 AZ2  O18   O  O      0  -0.598  -1.0856   0.1191  -8.7319
 AZ2  C19   C  CR16   0  -0.282   1.5191   0.7066  -4.1271
 AZ2  C21   C  CR16   0  -0.337   2.0410   0.4571  -2.8700
 AZ2  C23   C  CR6    0   0.364   1.2162   0.4945  -1.7447
 AZ2  C24   C  CR16   0  -0.369  -0.1341   0.7900  -1.9046
 AZ2  C26   C  CR16   0  -0.301  -0.6359   1.0423  -3.1770
 AZ2  O28   O  O2     0  -0.479   1.8057   0.2420  -0.5548
 AZ2  C29   C  CH2    0  -0.162   1.0094   0.2867   0.6141
 AZ2  C32   C  CH2    0  -0.540   1.9052   0.0039   1.8093
 AZ2  C35   C  CR6    0   0.109   1.0958   0.0291   3.0760
 AZ2  C36   C  CR16   0  -0.303   0.5952  -1.1479   3.6267
 AZ2  C38   C  CR16   0  -0.275  -0.1914  -1.1312   4.7686
 AZ2  C40   C  CR6    0   0.304  -0.4870   0.0858   5.3596
 AZ2  C41   C  CR16   0  -0.287  -0.0073   1.2741   4.8340
 AZ2  C43   C  CR16   0  -0.296   0.7820   1.2369   3.6943
 AZ2  O45   O  OC2    0  -0.600  -1.3279   0.1313   6.4621
 AZ2  S46   S  S      0   1.399  -0.7227  -0.1533   7.9471
 AZ2  C47   C  CH3    0  -0.808   0.0915   1.3692   8.3325
 AZ2  O51   O  OS     0  -0.632  -1.9045  -0.3124   8.7615
 AZ2  O52   O  OS     0  -0.632   0.2539  -1.2177   7.8672
 AZ2  H21   H  HCH2   0   0.238   0.3206   1.7420  -6.3179
 AZ2  H22   H  HCH2   0   0.249  -1.2658   1.9314  -5.5914
 AZ2  H51   H  HCH1   0   0.189  -1.5945  -0.5343  -5.6621
 AZ2  H81   H  HCH2   0   0.193  -0.7015  -2.2727  -7.7147
 AZ2  H82   H  HCH2   0   0.182  -0.6050  -2.6397  -5.9936
 AZ2  H111  H  HCH3   0   0.224   1.0253  -3.9880  -7.2633
 AZ2  H112  H  HCH3   0   0.223   1.7778  -2.5370  -7.9227
 AZ2  H113  H  HCH3   0   0.224   1.8869  -2.8839  -6.1922
 AZ2  H191  H  HCR6   0   0.239   2.1802   0.6734  -4.9837
 AZ2  H211  H  HCR6   0   0.255   3.0940   0.2319  -2.7507
 AZ2  H241  H  HCR6   0   0.273  -0.8095   0.8340  -1.0614
 AZ2  H261  H  HCR6   0   0.246  -1.6900   1.2740  -3.2797
 AZ2  H291  H  HCH2   0   0.226   0.5421   1.2725   0.7239
 AZ2  H292  H  HCH2   0   0.228   0.2036  -0.4550   0.5623
 AZ2  H321  H  HCH2   0   0.260   2.3824  -0.9709   1.6881
 AZ2  H322  H  HCH2   0   0.260   2.6982   0.7541   1.8539
 AZ2  H361  H  HCR6   0   0.263   0.8236  -2.0979   3.1596
 AZ2  H381  H  HCR6   0   0.279  -0.5795  -2.0533   5.1796
 AZ2  H411  H  HCR6   0   0.280  -0.2558   2.2204   5.2975
 AZ2  H431  H  HCR6   0   0.264   1.1567   2.1668   3.2839
 AZ2  H471  H  HCH3   0   0.323   0.4853   1.2763   9.3434
 AZ2  H472  H  HCH3   0   0.303   0.9115   1.5312   7.6368
 AZ2  H473  H  HCH3   0   0.310  -0.6273   2.1828   8.2832

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
 AZ2  C1   C2    single    1.502  0.020  1.502
 AZ2  C1   C19   aromatic  1.395  0.020  1.395
 AZ2  C1   C26   aromatic  1.389  0.020  1.389
 AZ2  C2   C5    single    1.532  0.020  1.532
 AZ2  C2   H21   single    0.970  0.020  1.090
 AZ2  C2   H22   single    0.970  0.020  1.090
 AZ2  C5   O7    single    1.402  0.020  1.402
 AZ2  C5   C15   single    1.548  0.020  1.548
 AZ2  C5   H51   single    0.970  0.020  1.090
 AZ2  O7   C8    single    1.405  0.020  1.405
 AZ2  C8   C11   single    1.513  0.020  1.513
 AZ2  C8   H81   single    0.970  0.020  1.090
 AZ2  C8   H82   single    0.970  0.020  1.090
 AZ2  C11  H111  single    0.970  0.020  1.090
 AZ2  C11  H112  single    0.970  0.020  1.090
 AZ2  C11  H113  single    0.970  0.020  1.090
 AZ2  C15  O16   deloc     1.248  0.020  1.248
 AZ2  C15  O18   deloc     1.243  0.020  1.243
 AZ2  C19  C21   aromatic  1.384  0.020  1.384
 AZ2  C19  H191  single    0.930  0.020  1.080
 AZ2  C21  C23   aromatic  1.396  0.020  1.396
 AZ2  C21  H211  single    0.930  0.020  1.080
 AZ2  C23  C24   aromatic  1.391  0.020  1.391
 AZ2  C23  O28   single    1.352  0.020  1.352
 AZ2  C24  C26   aromatic  1.391  0.020  1.391
 AZ2  C24  H241  single    0.930  0.020  1.080
 AZ2  C26  H261  single    0.930  0.020  1.080
 AZ2  O28  C29   single    1.415  0.020  1.415
 AZ2  C29  C32   single    1.520  0.020  1.520
 AZ2  C29  H291  single    0.970  0.020  1.090
 AZ2  C29  H292  single    0.970  0.020  1.090
 AZ2  C32  C35   single    1.503  0.020  1.503
 AZ2  C32  H321  single    0.970  0.020  1.090
 AZ2  C32  H322  single    0.970  0.020  1.090
 AZ2  C35  C36   aromatic  1.393  0.020  1.393
 AZ2  C35  C43   aromatic  1.393  0.020  1.393
 AZ2  C36  C38   aromatic  1.387  0.020  1.387
 AZ2  C36  H361  single    0.930  0.020  1.080
 AZ2  C38  C40   aromatic  1.385  0.020  1.385
 AZ2  C38  H381  single    0.930  0.020  1.080
 AZ2  C40  C41   aromatic  1.385  0.020  1.385
 AZ2  C40  O45   single    1.387  0.020  1.387
 AZ2  C41  C43   aromatic  1.387  0.020  1.387
 AZ2  C41  H411  single    0.930  0.020  1.080
 AZ2  C43  H431  single    0.930  0.020  1.080
 AZ2  O45  S46   single    1.629  0.020  1.629
 AZ2  S46  C47   single    1.769  0.020  1.769
 AZ2  S46  O51   deloc     1.444  0.020  1.444
 AZ2  S46  O52   deloc     1.447  0.020  1.447
 AZ2  C47  H471  single    0.970  0.020  1.090
 AZ2  C47  H472  single    0.970  0.020  1.090
 AZ2  C47  H473  single    0.970  0.020  1.090

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
 AZ2  C26   C1   C19   117.42  3.000
 AZ2  C26   C1   C2    120.63  3.000
 AZ2  C19   C1   C2    121.92  3.000
 AZ2  H22   C2   H21   106.83  3.000
 AZ2  H22   C2   C5    108.15  3.000
 AZ2  H21   C2   C5    108.78  3.000
 AZ2  H22   C2   C1    109.81  3.000
 AZ2  H21   C2   C1    110.41  3.000
 AZ2  C5    C2   C1    112.66  3.000
 AZ2  H51   C5   C15   107.83  3.000
 AZ2  H51   C5   O7    110.14  3.000
 AZ2  C15   C5   O7    114.01  3.000
 AZ2  H51   C5   C2    107.74  3.000
 AZ2  C15   C5   C2    109.64  3.000
 AZ2  O7    C5   C2    107.32  3.000
 AZ2  C8    O7   C5    114.18  3.000
 AZ2  H82   C8   H81   106.74  3.000
 AZ2  H82   C8   C11   109.73  3.000
 AZ2  H81   C8   C11   109.82  3.000
 AZ2  H82   C8   O7    110.33  3.000
 AZ2  H81   C8   O7    111.15  3.000
 AZ2  C11   C8   O7    109.03  3.000
 AZ2  H113  C11  H112  108.32  3.000
 AZ2  H113  C11  H111  107.91  3.000
 AZ2  H112  C11  H111  107.84  3.000
 AZ2  H113  C11  C8    111.30  3.000
 AZ2  H112  C11  C8    111.32  3.000
 AZ2  H111  C11  C8    110.02  3.000
 AZ2  O18   C15  O16   127.24  3.000
 AZ2  O18   C15  C5    117.94  3.000
 AZ2  O16   C15  C5    114.79  3.000
 AZ2  H191  C19  C21   118.87  3.000
 AZ2  H191  C19  C1    119.67  3.000
 AZ2  C21   C19  C1    121.46  3.000
 AZ2  H211  C21  C23   119.41  3.000
 AZ2  H211  C21  C19   120.28  3.000
 AZ2  C23   C21  C19   120.31  3.000
 AZ2  O28   C23  C24   124.34  3.000
 AZ2  O28   C23  C21   116.55  3.000
 AZ2  C24   C23  C21   119.11  3.000
 AZ2  H241  C24  C26   118.73  3.000
 AZ2  H241  C24  C23   121.68  3.000
 AZ2  C26   C24  C23   119.59  3.000
 AZ2  H261  C26  C24   118.44  3.000
 AZ2  H261  C26  C1    119.46  3.000
 AZ2  C24   C26  C1    122.11  3.000
 AZ2  C29   O28  C23   118.41  3.000
 AZ2  H292  C29  H291  107.44  3.000
 AZ2  H292  C29  C32   110.14  3.000
 AZ2  H291  C29  C32   109.86  3.000
 AZ2  H292  C29  O28   110.68  3.000
 AZ2  H291  C29  O28   110.55  3.000
 AZ2  C32   C29  O28   108.18  3.000
 AZ2  H322  C32  H321  107.47  3.000
 AZ2  H322  C32  C35   110.17  3.000
 AZ2  H321  C32  C35   110.10  3.000
 AZ2  H322  C32  C29   109.40  3.000
 AZ2  H321  C32  C29   109.65  3.000
 AZ2  C35   C32  C29   110.00  3.000
 AZ2  C43   C35  C36   118.45  3.000
 AZ2  C43   C35  C32   120.66  3.000
 AZ2  C36   C35  C32   120.84  3.000
 AZ2  H361  C36  C38   119.04  3.000
 AZ2  H361  C36  C35   119.67  3.000
 AZ2  C38   C36  C35   121.29  3.000
 AZ2  H381  C38  C40   120.70  3.000
 AZ2  H381  C38  C36   120.41  3.000
 AZ2  C40   C38  C36   118.89  3.000
 AZ2  O45   C40  C41   118.90  3.000
 AZ2  O45   C40  C38   119.83  3.000
 AZ2  C41   C40  C38   121.20  3.000
 AZ2  H411  C41  C43   120.39  3.000
 AZ2  H411  C41  C40   120.53  3.000
 AZ2  C43   C41  C40   119.07  3.000
 AZ2  H431  C43  C41   119.02  3.000
 AZ2  H431  C43  C35   119.89  3.000
 AZ2  C41   C43  C35   121.09  3.000
 AZ2  S46   O45  C40   119.58  3.000
 AZ2  O52   S46  O51   120.17  3.000
 AZ2  O52   S46  C47   109.55  3.000
 AZ2  O51   S46  C47   110.40  3.000
 AZ2  O52   S46  O45   109.21  3.000
 AZ2  O51   S46  O45   103.26  3.000
 AZ2  C47   S46  O45   102.67  3.000
 AZ2  H473  C47  H472  110.99  3.000
 AZ2  H473  C47  H471  110.20  3.000
 AZ2  H472  C47  H471  109.50  3.000
 AZ2  H473  C47  S46   109.27  3.000
 AZ2  H472  C47  S46   109.62  3.000
 AZ2  H471  C47  S46   107.18  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
 AZ2  CONST_01  C23   C21  C19  C1      0.00   0.0  0
 AZ2  CONST_02  C23   C24  C26  C1      0.00   0.0  0
 AZ2  CONST_03  C24   C26  C1   C19     0.00   0.0  0
 AZ2  CONST_04  C24   C23  C21  C19     0.00   0.0  0
 AZ2  CONST_05  C26   C1   C19  C21     0.00   0.0  0
 AZ2  CONST_06  C26   C24  C23  C21     0.00   0.0  0
 AZ2  CONST_07  C40   C38  C36  C35     0.00   0.0  0
 AZ2  CONST_08  C40   C41  C43  C35     0.00   0.0  0
 AZ2  CONST_09  C41   C43  C35  C36     0.00   0.0  0
 AZ2  CONST_10  C41   C40  C38  C36     0.00   0.0  0
 AZ2  CONST_11  C43   C35  C36  C38     0.00   0.0  0
 AZ2  CONST_12  C43   C41  C40  C38     0.00   0.0  0
 AZ2  CONST_13  C21   C19  C1   C2    180.00   0.0  0
 AZ2  CONST_14  C24   C26  C1   C2    180.00   0.0  0
 AZ2  CONST_15  O28   C23  C21  C19   180.00   0.0  0
 AZ2  CONST_16  O28   C23  C24  C26   180.00   0.0  0
 AZ2  CONST_17  C38   C36  C35  C32   180.00   0.0  0
 AZ2  CONST_18  C41   C43  C35  C32   180.00   0.0  0
 AZ2  CONST_19  O45   C40  C38  C36   180.00   0.0  0
 AZ2  CONST_20  O45   C40  C41  C43   180.00   0.0  0
 AZ2  CONST_21  H211  C21  C19  C1    180.00   0.0  0
 AZ2  CONST_22  H241  C24  C26  C1    180.00   0.0  0
 AZ2  CONST_23  H261  C26  C1   C19   180.00   0.0  0
 AZ2  CONST_24  H191  C19  C21  C23   180.00   0.0  0
 AZ2  CONST_25  H381  C38  C36  C35   180.00   0.0  0
 AZ2  CONST_26  H411  C41  C43  C35   180.00   0.0  0
 AZ2  CONST_27  H431  C43  C35  C36   180.00   0.0  0
 AZ2  CONST_28  H361  C36  C38  C40   180.00   0.0  0
 AZ2  Var_01    C19   C1   C2   C5     87.92  30.0  2
 AZ2  Var_02    C36   C35  C32  C29    95.76  30.0  2
 AZ2  Var_03    C32   C29  O28  C23  -178.63  30.0  3
 AZ2  Var_04    C35   C32  C29  O28  -179.48  30.0  3
 AZ2  Var_05    C47   S46  O45  C40    77.35  30.0  3
 AZ2  Var_06    C11   C8   O7   C5    178.59  30.0  3
 AZ2  Var_07    H111  C11  C8   O7    178.78  30.0  3
 AZ2  Var_08    H471  C47  S46  O45   177.23  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
 AZ2  chir_01  C5  C2  O7  C15  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
 AZ2  plan-1  C1    0.020
 AZ2  plan-1  C2    0.020
 AZ2  plan-1  C19   0.020
 AZ2  plan-1  C21   0.020
 AZ2  plan-1  C23   0.020
 AZ2  plan-1  C24   0.020
 AZ2  plan-1  C26   0.020
 AZ2  plan-1  O28   0.020
 AZ2  plan-1  H191  0.020
 AZ2  plan-1  H211  0.020
 AZ2  plan-1  H241  0.020
 AZ2  plan-1  H261  0.020
 AZ2  plan-2  C32   0.020
 AZ2  plan-2  C35   0.020
 AZ2  plan-2  C36   0.020
 AZ2  plan-2  C38   0.020
 AZ2  plan-2  C40   0.020
 AZ2  plan-2  C41   0.020
 AZ2  plan-2  C43   0.020
 AZ2  plan-2  O45   0.020
 AZ2  plan-2  H361  0.020
 AZ2  plan-2  H381  0.020
 AZ2  plan-2  H411  0.020
 AZ2  plan-2  H431  0.020
 AZ2  plan-3  C5    0.020
 AZ2  plan-3  C15   0.020
 AZ2  plan-3  O16   0.020
 AZ2  plan-3  O18   0.020

