# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:12:26 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CO)C(=O)OC[C@@H](N)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)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
 3ET  3ET  O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine  ligand  50  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3ET
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
 3ET  O35   O  O     0  -0.440   4.0654   0.0713   1.7994
 3ET  C34   C  C     0   0.569   4.4048   0.5084   0.7296
 3ET  C36   C  CH1   0  -0.255   5.3838   1.6652   0.5396
 3ET  C38   C  CH2   0  -0.134   4.6699   2.8329  -0.1420
 3ET  O39   O  OH1   0  -0.664   5.6251   3.8133  -0.4600
 3ET  N37   N  NH2   0  -0.770   6.0113   2.0919   1.7646
 3ET  O33   O  O2    0  -0.448   3.9740   0.0293  -0.4299
 3ET  C32   C  CH2   0  -0.157   3.0301  -1.0388  -0.3964
 3ET  C22   C  CH1   0  -0.270   2.5897  -1.2933  -1.8351
 3ET  N1    N  NH2   0  -0.770   3.7121  -1.6285  -2.6693
 3ET  C25   C  C     0   0.592   1.4746  -2.3385  -1.8589
 3ET  O10   O  O     0  -0.425   1.4763  -3.3253  -2.5432
 3ET  O15   O  O2    0  -0.468   0.4766  -2.0142  -1.0414
 3ET  C30   C  CH2   0  -0.200  -0.6536  -2.8840  -0.9644
 3ET  C24   C  CH1   0  -0.249  -1.5459  -2.3351   0.1352
 3ET  C27   C  C     0   0.558  -0.8013  -2.2899   1.4679
 3ET  O14   O  O     0  -0.418  -0.5400  -1.2820   2.0653
 3ET  O12   O  OH1   0  -0.588  -0.4774  -3.5085   1.8673
 3ET  N3    N  NH1   0  -0.660  -2.0370  -1.0322  -0.2171
 3ET  C21   C  C     0   0.651  -3.0935  -0.4936   0.4068
 3ET  O9    O  O     0  -0.532  -3.7269  -1.1444   1.2480
 3ET  C18   C  CR6   0  -0.175  -3.4909   0.8878   0.0559
 3ET  C3    C  CR6   0   0.254  -4.5421   1.4649   0.7796
 3ET  O3    O  OH1   0  -0.645  -5.2141   0.8378   1.7506
 3ET  C6    C  CR6   0   0.310  -4.9433   2.7840   0.5002
 3ET  O6    O  OH1   0  -0.632  -5.9478   3.3573   1.1907
 3ET  C9    C  CR16  0  -0.343  -4.3060   3.4991  -0.4936
 3ET  C12   C  CR16  0  -0.257  -3.2690   2.9208  -1.2242
 3ET  C15   C  CR16  0  -0.329  -2.8661   1.6322  -0.9548
 3ET  H36   H  HCH1  0   0.275   6.1632   1.3085  -0.1435
 3ET  H38   H  HCH2  0   0.214   4.1542   2.4726  -1.0381
 3ET  H38A  H  HCH2  0   0.199   3.8989   3.2220   0.5389
 3ET  HO39  H  HOH1  0   0.456   5.1766   4.5138  -0.9420
 3ET  HN37  H  HNH2  0   0.343   5.3074   2.3206   2.4562
 3ET  HN3A  H  HNH2  0   0.355   6.5595   1.3384   2.1584
 3ET  H32   H  HCH2  0   0.248   3.4932  -1.9352   0.0265
 3ET  H32A  H  HCH2  0   0.253   2.1816  -0.7653   0.2308
 3ET  H22   H  HCH1  0   0.293   2.1414  -0.3676  -2.2161
 3ET  HN1   H  HNH2  0   0.349   4.0857  -2.5372  -2.4234
 3ET  HN1A  H  HNH2  0   0.361   3.4250  -1.6886  -3.6371
 3ET  H30   H  HCH2  0   0.283  -1.1968  -2.8915  -1.9112
 3ET  H30A  H  HCH2  0   0.280  -0.3466  -3.9036  -0.7322
 3ET  H24   H  HCH1  0   0.329  -2.3847  -3.0295   0.2329
 3ET  HO12  H  HOH1  0   0.490   0.0159  -3.4748   2.7014
 3ET  HN3   H  HNH1  0   0.419  -1.4452  -0.4495  -0.7867
 3ET  HO3   H  HOH1  0   0.485  -4.8436  -0.0786   1.8079
 3ET  HO6   H  HOH1  0   0.475  -6.3008   2.7413   1.8444
 3ET  H9    H  HCR6  0   0.274  -4.6243   4.5131  -0.7016
 3ET  H12   H  HCR6  0   0.264  -2.7841   3.4894  -2.0052
 3ET  H15   H  HCR6  0   0.252  -2.0680   1.2088  -1.5494

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
 3ET  C34  O35   double    1.204  0.020  1.204
 3ET  O33  C34   single    1.326  0.020  1.326
 3ET  C34  C36   single    1.527  0.020  1.527
 3ET  C38  C36   single    1.529  0.020  1.529
 3ET  C36  N37   single    1.441  0.020  1.441
 3ET  C36  H36   single    0.970  0.020  1.090
 3ET  C38  O39   single    1.405  0.020  1.405
 3ET  C38  H38   single    0.970  0.020  1.090
 3ET  C38  H38A  single    0.970  0.020  1.090
 3ET  O39  HO39  single    0.850  0.020  0.980
 3ET  N37  HN37  single    0.890  0.020  1.040
 3ET  N37  HN3A  single    0.890  0.020  1.040
 3ET  C32  O33   single    1.426  0.020  1.426
 3ET  C22  C32   single    1.526  0.020  1.526
 3ET  C32  H32   single    0.970  0.020  1.090
 3ET  C32  H32A  single    0.970  0.020  1.090
 3ET  N1   C22   single    1.438  0.020  1.438
 3ET  C22  C25   single    1.529  0.020  1.529
 3ET  C22  H22   single    0.970  0.020  1.090
 3ET  N1   HN1   single    0.890  0.020  1.040
 3ET  N1   HN1A  single    0.890  0.020  1.040
 3ET  C25  O15   single    1.330  0.020  1.330
 3ET  C25  O10   double    1.201  0.020  1.201
 3ET  O15  C30   single    1.428  0.020  1.428
 3ET  C30  C24   single    1.519  0.020  1.519
 3ET  C30  H30   single    0.970  0.020  1.090
 3ET  C30  H30A  single    0.970  0.020  1.090
 3ET  N3   C24   single    1.436  0.020  1.436
 3ET  C24  C27   single    1.527  0.020  1.527
 3ET  C24  H24   single    0.970  0.020  1.090
 3ET  C27  O14   double    1.200  0.020  1.200
 3ET  C27  O12   single    1.323  0.020  1.323
 3ET  O12  HO12  single    0.850  0.020  0.980
 3ET  C21  N3    single    1.340  0.020  1.340
 3ET  N3   HN3   single    0.860  0.020  1.020
 3ET  C18  C21   single    1.480  0.020  1.480
 3ET  O9   C21   double    1.238  0.020  1.238
 3ET  C15  C18   aromatic  1.402  0.020  1.402
 3ET  C18  C3    aromatic  1.401  0.020  1.401
 3ET  C6   C3    aromatic  1.407  0.020  1.407
 3ET  C3   O3    single    1.337  0.020  1.337
 3ET  O3   HO3   single    0.850  0.020  0.980
 3ET  C9   C6    aromatic  1.380  0.020  1.380
 3ET  C6   O6    single    1.347  0.020  1.347
 3ET  O6   HO6   single    0.850  0.020  0.980
 3ET  C12  C9    aromatic  1.394  0.020  1.394
 3ET  C9   H9    single    0.930  0.020  1.080
 3ET  C12  C15   aromatic  1.377  0.020  1.377
 3ET  C12  H12   single    0.930  0.020  1.080
 3ET  C15  H15   single    0.930  0.020  1.080

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
 3ET  O33   C34  C36   111.90  3.000
 3ET  C36   C34  O35   124.47  3.000
 3ET  O33   C34  O35   123.63  3.000
 3ET  H36   C36  N37   108.46  3.000
 3ET  H36   C36  C38   107.62  3.000
 3ET  N37   C36  C38   110.86  3.000
 3ET  H36   C36  C34   106.67  3.000
 3ET  N37   C36  C34   113.43  3.000
 3ET  C38   C36  C34   109.55  3.000
 3ET  H38A  C38  H38   107.03  3.000
 3ET  H38A  C38  O39   111.70  3.000
 3ET  H38   C38  O39   111.38  3.000
 3ET  H38A  C38  C36   108.76  3.000
 3ET  H38   C38  C36   109.48  3.000
 3ET  O39   C38  C36   108.44  3.000
 3ET  HO39  O39  C38   107.74  3.000
 3ET  HN3A  N37  HN37  106.20  3.000
 3ET  HN3A  N37  C36   110.26  3.000
 3ET  HN37  N37  C36   110.17  3.000
 3ET  C32   O33  C34   117.71  3.000
 3ET  H32A  C32  H32   108.22  3.000
 3ET  H32A  C32  C22   111.08  3.000
 3ET  H32   C32  C22   110.49  3.000
 3ET  H32A  C32  O33   109.93  3.000
 3ET  H32   C32  O33   110.04  3.000
 3ET  C22   C32  O33   107.09  3.000
 3ET  H22   C22  C25   105.88  3.000
 3ET  H22   C22  N1    108.31  3.000
 3ET  C25   C22  N1    113.64  3.000
 3ET  H22   C22  C32   107.74  3.000
 3ET  C25   C22  C32   109.83  3.000
 3ET  N1    C22  C32   111.13  3.000
 3ET  HN1A  N1   HN1   106.49  3.000
 3ET  HN1A  N1   C22   110.33  3.000
 3ET  HN1   N1   C22   110.87  3.000
 3ET  O15   C25  O10   123.48  3.000
 3ET  O10   C25  C22   124.73  3.000
 3ET  O15   C25  C22   111.78  3.000
 3ET  C30   O15  C25   118.58  3.000
 3ET  H30A  C30  H30   108.57  3.000
 3ET  H30A  C30  C24   110.45  3.000
 3ET  H30   C30  C24   109.76  3.000
 3ET  H30A  C30  O15   111.00  3.000
 3ET  H30   C30  O15   110.57  3.000
 3ET  C24   C30  O15   106.49  3.000
 3ET  H24   C24  N3    109.62  3.000
 3ET  H24   C24  C27   108.35  3.000
 3ET  N3    C24  C27   110.73  3.000
 3ET  H24   C24  C30   106.61  3.000
 3ET  C27   C24  C30   110.85  3.000
 3ET  N3    C24  C30   110.56  3.000
 3ET  O12   C27  O14   124.75  3.000
 3ET  O12   C27  C24   110.83  3.000
 3ET  O14   C27  C24   124.42  3.000
 3ET  HO12  O12  C27   110.63  3.000
 3ET  HN3   N3   C21   119.62  3.000
 3ET  HN3   N3   C24   117.56  3.000
 3ET  C21   N3   C24   121.33  3.000
 3ET  C18   C21  O9    120.97  3.000
 3ET  O9    C21  N3    120.57  3.000
 3ET  C18   C21  N3    118.46  3.000
 3ET  C15   C18  C3    119.21  3.000
 3ET  C3    C18  C21   117.63  3.000
 3ET  C15   C18  C21   123.16  3.000
 3ET  C6    C3   O3    116.15  3.000
 3ET  O3    C3   C18   124.00  3.000
 3ET  C6    C3   C18   119.85  3.000
 3ET  HO3   O3   C3    106.74  3.000
 3ET  C9    C6   O6    119.53  3.000
 3ET  O6    C6   C3    120.65  3.000
 3ET  C9    C6   C3    119.82  3.000
 3ET  HO6   O6   C6    110.39  3.000
 3ET  H9    C9   C12   120.42  3.000
 3ET  H9    C9   C6    119.19  3.000
 3ET  C12   C9   C6    120.38  3.000
 3ET  H12   C12  C15   120.16  3.000
 3ET  H12   C12  C9    119.61  3.000
 3ET  C15   C12  C9    120.23  3.000
 3ET  H15   C15  C12   118.34  3.000
 3ET  H15   C15  C18   121.15  3.000
 3ET  C12   C15  C18   120.50  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
 3ET  CONST_01  C9    C12  C15  C18    0.00   0.0  0
 3ET  CONST_02  C9    C6   C3   C18    0.00   0.0  0
 3ET  CONST_03  C12   C15  C18  C3     0.00   0.0  0
 3ET  CONST_04  C12   C9   C6   C3     0.00   0.0  0
 3ET  CONST_05  C15   C18  C3   C6     0.00   0.0  0
 3ET  CONST_06  C15   C12  C9   C6     0.00   0.0  0
 3ET  CONST_07  C12   C15  C18  C21  180.00   0.0  0
 3ET  CONST_08  C6    C3   C18  C21  180.00   0.0  0
 3ET  CONST_09  O6    C6   C3   C18  180.00   0.0  0
 3ET  CONST_10  C15   C18  C3   O3   180.00   0.0  0
 3ET  CONST_11  C9    C6   C3   O3   180.00   0.0  0
 3ET  CONST_12  C12   C9   C6   O6   180.00   0.0  0
 3ET  CONST_13  H12   C12  C15  C18  180.00   0.0  0
 3ET  CONST_14  H15   C15  C18  C3   180.00   0.0  0
 3ET  CONST_15  H9    C9   C6   C3   180.00   0.0  0
 3ET  CONST_16  C18   C21  N3   C24  180.00   0.0  0
 3ET  CONST_17  HN3   N3   C21  C18    0.00   0.0  0
 3ET  CONST_18  O9    C21  N3   C24    0.00   0.0  0
 3ET  CONST_19  HO12  O12  C27  C24  180.00   0.0  0
 3ET  Var_01    C15   C18  C21  N3     3.97  30.0  2
 3ET  Var_02    C22   C32  O33  C34  173.91  30.0  1
 3ET  Var_03    C24   C30  O15  C25  174.43  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
 3ET  chir_01  C36  C34  C38  N37  negativ
 3ET  chir_02  C22  N1   C25  C32  negativ
 3ET  chir_03  C24  N3   C27  C30  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
 3ET  plan-1  C21   0.020
 3ET  plan-1  C18   0.020
 3ET  plan-1  C3    0.020
 3ET  plan-1  O3    0.020
 3ET  plan-1  C6    0.020
 3ET  plan-1  O6    0.020
 3ET  plan-1  C9    0.020
 3ET  plan-1  C12   0.020
 3ET  plan-1  C15   0.020
 3ET  plan-1  H9    0.020
 3ET  plan-1  H12   0.020
 3ET  plan-1  H15   0.020
 3ET  plan-2  C24   0.020
 3ET  plan-2  N3    0.020
 3ET  plan-2  C21   0.020
 3ET  plan-2  O9    0.020
 3ET  plan-2  C18   0.020
 3ET  plan-2  HN3   0.020
 3ET  plan-3  C24   0.020
 3ET  plan-3  C27   0.020
 3ET  plan-3  O14   0.020
 3ET  plan-3  O12   0.020
 3ET  plan-3  HO12  0.020
 3ET  plan-4  O35   0.020
 3ET  plan-4  C34   0.020
 3ET  plan-4  C36   0.020
 3ET  plan-4  O33   0.020
 3ET  plan-5  C22   0.020
 3ET  plan-5  C25   0.020
 3ET  plan-5  O10   0.020
 3ET  plan-5  O15   0.020

