# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:44:43 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (2R)-1H-indol-3-yl[(2-sulfanylethoxy)amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](NOCCS)c1c[nH]c2ccccc12
#
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
 MPE  MPE  '(2R)-1H-indol-3-yl[(2-sulfanylethoxy)amino]ethanoic acid'  ligand  31  18  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MPE
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
 MPE  O9   O  O      0  -0.608   2.1251  -1.1330   0.1751
 MPE  C7   C  C      0   0.413   1.3891  -0.2649  -0.3330
 MPE  O8   O  OC    -1  -0.591   1.7390   0.7438  -0.9675
 MPE  C6   C  CH1    0  -0.240  -0.1260  -0.4606  -0.0687
 MPE  N5   N  NH1    0  -0.348  -0.9492   0.0833  -1.1325
 MPE  O4   O  O2     0  -0.421  -0.6972  -0.6667  -2.2970
 MPE  C3   C  CH2    0  -0.103  -0.4608   0.1974  -3.3843
 MPE  C2   C  CH2    0  -0.593  -0.0297  -0.6764  -4.5487
 MPE  S1   S  S2     0  -0.262   0.2082   0.3954  -6.0045
 MPE  C10  C  CR5    0  -0.032  -0.4844   0.2422   1.2003
 MPE  C11  C  CR15   0  -0.080  -0.9738   1.5115   1.3363
 MPE  N12  N  NR15   0  -0.689  -1.1616   1.8002   2.6611
 MPE  C13  C  CR56   0   0.352  -0.7936   0.7261   3.4154
 MPE  C15  C  CR16   0  -0.307  -0.8049   0.5410   4.7978
 MPE  C14  C  CR56   0   0.026  -0.3535  -0.2804   2.5265
 MPE  C18  C  CR16   0  -0.365   0.0984  -1.4987   3.0466
 MPE  C17  C  CR16   0  -0.273   0.0828  -1.6878   4.4146
 MPE  C16  C  CR16   0  -0.285  -0.3653  -0.6763   5.2817
 MPE  H6   H  HCH1   0   0.203  -0.3073  -1.5369   0.0716
 MPE  H5   H  HNH1   0   0.351  -1.9210  -0.1132  -0.9054
 MPE  H31  H  HCH2   0   0.200  -1.3704   0.7513  -3.6517
 MPE  H32  H  HCH2   0   0.218   0.3194   0.9215  -3.1391
 MPE  H21  H  HCH2   0   0.272   0.9049  -1.1860  -4.3150
 MPE  H22  H  HCH2   0   0.270  -0.7914  -1.4238  -4.7704
 MPE  H1   H  HSH1   0   0.229   0.5649  -0.5656  -6.8623
 MPE  H11  H  HCR5   0   0.276  -1.2123   2.2408   0.5791
 MPE  H12  H  HNR5   0   0.406  -1.5319   2.6660   3.0143
 MPE  H15  H  HCR6   0   0.255  -1.1436   1.3213   5.4680
 MPE  H18  H  HCR6   0   0.236   0.4643  -2.2739   2.3852
 MPE  H17  H  HCR6   0   0.243   0.4291  -2.6252   4.8308
 MPE  H16  H  HCR6   0   0.246  -0.3619  -0.8531   6.3497

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
 MPE  O9   C7   deloc     1.246  0.020  1.246
 MPE  C7   O8   deloc     1.242  0.020  1.242
 MPE  C7   C6   single    1.550  0.020  1.550
 MPE  C6   N5   single    1.451  0.020  1.451
 MPE  C6   C10  single    1.494  0.020  1.494
 MPE  C6   H6   single    0.970  0.020  1.090
 MPE  N5   O4   single    1.408  0.020  1.408
 MPE  N5   H5   single    0.890  0.020  1.040
 MPE  O4   C3   single    1.409  0.020  1.409
 MPE  C3   C2   single    1.518  0.020  1.518
 MPE  C3   H31  single    0.970  0.020  1.090
 MPE  C3   H32  single    0.970  0.020  1.090
 MPE  C2   S1   single    1.823  0.020  1.823
 MPE  C2   H21  single    0.970  0.020  1.090
 MPE  C2   H22  single    0.970  0.020  1.090
 MPE  S1   H1   single    1.200  0.020  1.300
 MPE  C10  C11  aromatic  1.367  0.020  1.367
 MPE  C10  C14  aromatic  1.431  0.020  1.431
 MPE  C11  N12  aromatic  1.369  0.020  1.369
 MPE  C11  H11  single    0.930  0.020  1.080
 MPE  N12  C13  aromatic  1.363  0.020  1.363
 MPE  N12  H12  single    0.860  0.020  1.020
 MPE  C13  C15  aromatic  1.395  0.020  1.395
 MPE  C13  C14  aromatic  1.413  0.020  1.413
 MPE  C15  C16  aromatic  1.382  0.020  1.382
 MPE  C15  H15  single    0.930  0.020  1.080
 MPE  C14  C18  aromatic  1.400  0.020  1.400
 MPE  C18  C17  aromatic  1.381  0.020  1.381
 MPE  C18  H18  single    0.930  0.020  1.080
 MPE  C17  C16  aromatic  1.406  0.020  1.406
 MPE  C17  H17  single    0.930  0.020  1.080
 MPE  C16  H16  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
 MPE  C6   C7   O8   117.71  3.000
 MPE  C6   C7   O9   114.81  3.000
 MPE  O8   C7   O9   127.41  3.000
 MPE  H6   C6   C10  108.19  3.000
 MPE  H6   C6   N5   111.51  3.000
 MPE  C10  C6   N5   108.08  3.000
 MPE  H6   C6   C7   107.83  3.000
 MPE  C10  C6   C7   108.65  3.000
 MPE  N5   C6   C7   112.47  3.000
 MPE  H5   N5   O4   104.64  3.000
 MPE  H5   N5   C6   107.82  3.000
 MPE  O4   N5   C6   107.77  3.000
 MPE  C3   O4   N5   109.98  3.000
 MPE  H32  C3   H31  108.18  3.000
 MPE  H32  C3   C2   110.54  3.000
 MPE  H31  C3   C2   109.81  3.000
 MPE  H32  C3   O4   110.68  3.000
 MPE  H31  C3   O4   111.00  3.000
 MPE  C2   C3   O4   106.65  3.000
 MPE  H22  C2   H21  108.81  3.000
 MPE  H22  C2   S1   109.38  3.000
 MPE  H21  C2   S1   109.52  3.000
 MPE  H22  C2   C3   110.62  3.000
 MPE  H21  C2   C3   110.37  3.000
 MPE  S1   C2   C3   108.12  3.000
 MPE  H1   S1   C2    97.16  3.000
 MPE  C14  C10  C11  106.23  3.000
 MPE  C14  C10  C6   126.38  3.000
 MPE  C11  C10  C6   127.37  3.000
 MPE  H11  C11  N12  120.45  3.000
 MPE  H11  C11  C10  129.60  3.000
 MPE  N12  C11  C10  109.95  3.000
 MPE  H12  N12  C13  125.69  3.000
 MPE  H12  N12  C11  124.89  3.000
 MPE  C13  N12  C11  109.41  3.000
 MPE  C14  C13  C15  122.10  3.000
 MPE  C14  C13  N12  107.29  3.000
 MPE  C15  C13  N12  130.61  3.000
 MPE  H15  C15  C16  121.16  3.000
 MPE  H15  C15  C13  121.35  3.000
 MPE  C16  C15  C13  117.48  3.000
 MPE  C18  C14  C13  119.13  3.000
 MPE  C18  C14  C10  133.76  3.000
 MPE  C13  C14  C10  107.11  3.000
 MPE  H18  C18  C17  120.72  3.000
 MPE  H18  C18  C14  120.35  3.000
 MPE  C17  C18  C14  118.93  3.000
 MPE  H17  C17  C16  119.21  3.000
 MPE  H17  C17  C18  119.72  3.000
 MPE  C16  C17  C18  121.07  3.000
 MPE  H16  C16  C17  119.34  3.000
 MPE  H16  C16  C15  119.37  3.000
 MPE  C17  C16  C15  121.29  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
 MPE  CONST_01  C13  N12  C11  C10    0.00   0.0  0
 MPE  CONST_02  N12  C13  C14  C10    0.00   0.0  0
 MPE  CONST_03  C15  C13  C14  C10  180.00   0.0  0
 MPE  CONST_04  C17  C18  C14  C10  180.00   0.0  0
 MPE  CONST_05  C13  C14  C10  C11    0.00   0.0  0
 MPE  CONST_06  C18  C14  C10  C11  180.00   0.0  0
 MPE  CONST_07  C15  C13  N12  C11  180.00   0.0  0
 MPE  CONST_08  C14  C13  N12  C11    0.00   0.0  0
 MPE  CONST_09  C14  C10  C11  N12    0.00   0.0  0
 MPE  CONST_10  C16  C15  C13  N12  180.00   0.0  0
 MPE  CONST_11  C18  C14  C13  N12  180.00   0.0  0
 MPE  CONST_12  C17  C16  C15  C13    0.00   0.0  0
 MPE  CONST_13  C17  C18  C14  C13    0.00   0.0  0
 MPE  CONST_14  C18  C14  C13  C15    0.00   0.0  0
 MPE  CONST_15  C18  C17  C16  C15    0.00   0.0  0
 MPE  CONST_16  C16  C15  C13  C14    0.00   0.0  0
 MPE  CONST_17  C16  C17  C18  C14    0.00   0.0  0
 MPE  CONST_18  N12  C11  C10  C6   180.00   0.0  0
 MPE  CONST_19  C13  C14  C10  C6   180.00   0.0  0
 MPE  CONST_20  C18  C14  C10  C6     0.00   0.0  0
 MPE  CONST_21  H12  N12  C11  C10  180.00   0.0  0
 MPE  CONST_22  H18  C18  C14  C10    0.00   0.0  0
 MPE  CONST_23  H15  C15  C13  N12    0.00   0.0  0
 MPE  CONST_24  H11  C11  N12  C13  180.00   0.0  0
 MPE  CONST_25  H16  C16  C15  C13  180.00   0.0  0
 MPE  CONST_26  H17  C17  C16  C15  180.00   0.0  0
 MPE  Var_01    C2   C3   O4   N5   173.09  30.0  3
 MPE  Var_02    S1   C2   C3   O4   177.26  30.0  3
 MPE  Var_03    H5   N5   O4   C3   113.65  30.0  1

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
 MPE  chir_01  C6  C7  N5  C10  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
 MPE  plan-1  C6   0.020
 MPE  plan-1  C10  0.020
 MPE  plan-1  C11  0.020
 MPE  plan-1  N12  0.020
 MPE  plan-1  C13  0.020
 MPE  plan-1  C15  0.020
 MPE  plan-1  C14  0.020
 MPE  plan-1  C18  0.020
 MPE  plan-1  C17  0.020
 MPE  plan-1  C16  0.020
 MPE  plan-1  H11  0.020
 MPE  plan-1  H12  0.020
 MPE  plan-1  H15  0.020
 MPE  plan-1  H18  0.020
 MPE  plan-1  H17  0.020
 MPE  plan-1  H16  0.020
 MPE  plan-2  O9   0.020
 MPE  plan-2  C7   0.020
 MPE  plan-2  O8   0.020
 MPE  plan-2  C6   0.020

