# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:37:55 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  49  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 PERFECT
;

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  -0.441   4.8750  -0.3891   1.4743
 3ET  C34   C  C      0   0.567   4.8312   0.3427   0.5187
 3ET  C36   C  CH1    0  -0.251   5.6278   1.6384   0.3838
 3ET  C38   C  CH2    0  -0.135   4.6595   2.8202   0.4572
 3ET  O39   O  OH1    0  -0.663   5.3736   3.9996   0.1895
 3ET  N37   N  NH2    0  -0.770   6.6805   1.7716   1.3587
 3ET  O33   O  O2     0  -0.449   4.0761   0.1160  -0.5477
 3ET  C32   C  CH2    0  -0.156   3.2409  -1.0407  -0.5380
 3ET  C22   C  CH1    0  -0.266   2.4941  -1.0650  -1.8680
 3ET  N1    N  NH2    0  -0.771   3.4161  -1.1834  -2.9663
 3ET  C25   C  C      0   0.580   1.4395  -2.1712  -1.8225
 3ET  O10   O  O      0  -0.435   1.4489  -3.1484  -2.5243
 3ET  O15   O  O2     0  -0.463   0.5067  -1.9178  -0.9176
 3ET  C30   C  CH2    0  -0.190  -0.5689  -2.8552  -0.7582
 3ET  C24   C  CH1    0  -0.267  -1.4947  -2.2935   0.2972
 3ET  C27   C  C      0   0.431  -0.7829  -2.1615   1.6787
 3ET  O14   O  O      0  -0.583  -0.8543  -1.0661   2.2524
 3ET  O12   O  OC    -1  -0.606  -0.2269  -3.2034   2.0703
 3ET  N3    N  NH1    0  -0.644  -2.0654  -1.0487  -0.1631
 3ET  C21   C  C      0   0.645  -3.2047  -0.5626   0.3228
 3ET  O9    O  O      0  -0.553  -3.9454  -1.2500   1.0481
 3ET  C18   C  CR6    0  -0.181  -3.6061   0.8170  -0.0519
 3ET  C3    C  CR6    0   0.251  -4.8162   1.2999   0.4637
 3ET  O3    O  OH1    0  -0.651  -5.6192   0.5857   1.2584
 3ET  C6    C  CR6    0   0.307  -5.2441   2.6032   0.1520
 3ET  O6    O  OH1    0  -0.634  -6.4038   3.0793   0.6469
 3ET  C9    C  CR16   0  -0.345  -4.4729   3.4015  -0.6678
 3ET  C12   C  CR16   0  -0.259  -3.2714   2.9213  -1.1871
 3ET  C15   C  CR16   0  -0.331  -2.8424   1.6481  -0.8832
 3ET  H36   H  HCH1   0   0.273   6.0776   1.6363  -0.6152
 3ET  H38   H  HCH2   0   0.213   3.8494   2.6681  -0.2641
 3ET  H38A  H  HCH2   0   0.201   4.2012   2.8398   1.4565
 3ET  HO39  H  HOH1   0   0.456   4.7557   4.7346   0.2355
 3ET  HN37  H  HNH2   0   0.344   6.3041   1.6964   2.2961
 3ET  HN3A  H  HNH2   0   0.354   7.3460   1.0164   1.2589
 3ET  H32   H  HCH2   0   0.246   3.8483  -1.9441  -0.4299
 3ET  H32A  H  HCH2   0   0.256   2.5477  -0.9922   0.3027
 3ET  H22   H  HCH1   0   0.286   1.9513  -0.1184  -1.9662
 3ET  HN1   H  HNH2   0   0.348   3.8451  -2.1010  -2.9711
 3ET  HN1A  H  HNH2   0   0.360   2.9260  -1.0941  -3.8465
 3ET  H30   H  HCH2   0   0.253  -1.0887  -2.9846  -1.7097
 3ET  H30A  H  HCH2   0   0.256  -0.1845  -3.8211  -0.4331
 3ET  H24   H  HCH1   0   0.278  -2.3018  -3.0219   0.4083
 3ET  HN3   H  HNH1   0   0.403  -1.4396  -0.4165  -0.6338
 3ET  HO3   H  HOH1   0   0.482  -5.1711  -0.2996   1.3667
 3ET  HO6   H  HOH1   0   0.473  -6.8256   2.4140   1.2045
 3ET  H9    H  HCR6   0   0.271  -4.8112   4.4030  -0.9036
 3ET  H12   H  HCR6   0   0.262  -2.6772   3.5535  -1.8319
 3ET  H15   H  HCR6   0   0.247  -1.9069   1.3108  -1.3087

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    1.530  0.020  1.530
 3ET  C36  N37   single    1.441  0.020  1.441
 3ET  C36  H36   single    0.970  0.020  1.090
 3ET  C38  O39   single    1.404  0.020  1.404
 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    1.427  0.020  1.427
 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    1.439  0.020  1.439
 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    1.324  0.020  1.324
 3ET  C25  O10   double    1.203  0.020  1.203
 3ET  O15  C30   single    1.436  0.020  1.436
 3ET  C30  C24   single    1.512  0.020  1.512
 3ET  C30  H30   single    0.970  0.020  1.090
 3ET  C30  H30A  single    0.970  0.020  1.090
 3ET  N3   C24   single    1.445  0.020  1.445
 3ET  C24  C27   single    1.560  0.020  1.560
 3ET  C24  H24   single    0.970  0.020  1.090
 3ET  C27  O14   deloc     1.239  0.020  1.239
 3ET  C27  O12   deloc     1.244  0.020  1.244
 3ET  C21  N3    single    1.331  0.020  1.331
 3ET  N3   HN3   single    0.890  0.020  1.040
 3ET  C18  C21   single    1.485  0.020  1.485
 3ET  O9   C21   double    1.244  0.020  1.244
 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    1.348  0.020  1.348
 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   111.78  3.000
 3ET  C36   C34  O35   124.52  3.000
 3ET  O33   C34  O35   123.70  3.000
 3ET  H36   C36  N37   108.50  3.000
 3ET  H36   C36  C38   107.76  3.000
 3ET  N37   C36  C38   111.01  3.000
 3ET  H36   C36  C34   107.05  3.000
 3ET  N37   C36  C34   113.57  3.000
 3ET  C38   C36  C34   108.73  3.000
 3ET  H38A  C38  H38   107.02  3.000
 3ET  H38A  C38  O39   111.73  3.000
 3ET  H38   C38  O39   111.55  3.000
 3ET  H38A  C38  C36   108.73  3.000
 3ET  H38   C38  C36   109.23  3.000
 3ET  O39   C38  C36   108.53  3.000
 3ET  HO39  O39  C38   107.82  3.000
 3ET  HN3A  N37  HN37  106.28  3.000
 3ET  HN3A  N37  C36   110.17  3.000
 3ET  HN37  N37  C36   110.36  3.000
 3ET  C32   O33  C34   117.81  3.000
 3ET  H32A  C32  H32   108.26  3.000
 3ET  H32A  C32  C22   111.19  3.000
 3ET  H32   C32  C22   110.17  3.000
 3ET  H32A  C32  O33   109.95  3.000
 3ET  H32   C32  O33   110.20  3.000
 3ET  C22   C32  O33   107.07  3.000
 3ET  H22   C22  C25   106.62  3.000
 3ET  H22   C22  N1    108.68  3.000
 3ET  C25   C22  N1    113.90  3.000
 3ET  H22   C22  C32   107.87  3.000
 3ET  C25   C22  C32   108.86  3.000
 3ET  N1    C22  C32   110.67  3.000
 3ET  HN1A  N1   HN1   106.33  3.000
 3ET  HN1A  N1   C22   110.27  3.000
 3ET  HN1   N1   C22   110.46  3.000
 3ET  O15   C25  O10   124.03  3.000
 3ET  O10   C25  C22   124.39  3.000
 3ET  O15   C25  C22   111.58  3.000
 3ET  C30   O15  C25   118.60  3.000
 3ET  H30A  C30  H30   108.84  3.000
 3ET  H30A  C30  C24   109.70  3.000
 3ET  H30   C30  C24   111.15  3.000
 3ET  H30A  C30  O15   110.35  3.000
 3ET  H30   C30  O15   109.72  3.000
 3ET  C24   C30  O15   107.07  3.000
 3ET  H24   C24  N3    108.36  3.000
 3ET  H24   C24  C27   107.66  3.000
 3ET  N3    C24  C27   112.93  3.000
 3ET  H24   C24  C30   105.99  3.000
 3ET  C27   C24  C30   111.73  3.000
 3ET  N3    C24  C30   109.85  3.000
 3ET  O12   C27  O14   128.36  3.000
 3ET  O12   C27  C24   114.32  3.000
 3ET  O14   C27  C24   117.31  3.000
 3ET  HN3   N3   C21   118.27  3.000
 3ET  HN3   N3   C24   116.40  3.000
 3ET  C21   N3   C24   122.46  3.000
 3ET  C18   C21  O9    119.97  3.000
 3ET  O9    C21  N3    121.39  3.000
 3ET  C18   C21  N3    118.61  3.000
 3ET  C15   C18  C3    118.97  3.000
 3ET  C3    C18  C21   117.44  3.000
 3ET  C15   C18  C21   123.58  3.000
 3ET  C6    C3   O3    116.37  3.000
 3ET  O3    C3   C18   123.61  3.000
 3ET  C6    C3   C18   120.03  3.000
 3ET  HO3   O3   C3    105.59  3.000
 3ET  C9    C6   O6    119.65  3.000
 3ET  O6    C6   C3    120.50  3.000
 3ET  C9    C6   C3    119.85  3.000
 3ET  HO6   O6   C6    110.17  3.000
 3ET  H9    C9   C12   120.44  3.000
 3ET  H9    C9   C6    119.32  3.000
 3ET  C12   C9   C6    120.24  3.000
 3ET  H12   C12  C15   120.06  3.000
 3ET  H12   C12  C9    119.63  3.000
 3ET  C15   C12  C9    120.31  3.000
 3ET  H15   C15  C12   118.09  3.000
 3ET  H15   C15  C18   121.31  3.000
 3ET  C12   C15  C18   120.61  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  Var_01    C15  C18  C21  N3     -0.66  30.0  3
 3ET  Var_02    C22  C32  O33  C34  -179.79  30.0  1
 3ET  Var_03    C24  C30  O15  C25  -178.21  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-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

