# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:00:57 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: (2E)-{[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1H-tetrazol-1-ylmethyl)thiophen-2-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=NC(=O)[C@@H](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
#
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
 MCI  MCI  '(2E)-{[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1H-tetrazol-1-ylmethyl)thiophen-2-yl]ethanoic acid'  ligand  47  29  .  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_MCI
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
 MCI  C2    C  C      0   0.121   8.7267  10.1169  85.3680
 MCI  C1    C  C1     0  -0.306   8.0726   9.6127  86.4926
 MCI  C3    C  C1     0  -0.307   9.3130   9.2107  84.4884
 MCI  C4    C  C1     0  -0.242   9.2598   7.8422  84.7244
 MCI  C5    C  C1     0  -0.275   8.6114   7.3547  85.8500
 MCI  C6    C  C1     0  -0.240   8.0145   8.2473  86.7327
 MCI  C12   C  CH2    0  -0.508   8.8093  11.6005  85.1221
 MCI  C13   C  CH2    0  -0.443   9.4738  12.3715  86.2652
 MCI  C16   C  CH1    0  -0.346  10.8907  11.9003  86.6583
 MCI  C19   C  CH2    0  -0.548  11.1862  12.3721  88.0747
 MCI  S20   S  S2     0  -0.232  12.7484  11.6913  88.7325
 MCI  C23   C  C      0   0.505  11.9098  12.4344  85.6636
 MCI  O25   O  O      0  -0.442  12.5733  13.4292  85.8727
 MCI  N26   N  N      0  -0.398  11.8167  11.8931  84.3978
 MCI  C27   C  C      0   0.037  12.3909  10.8424  83.9864
 MCI  C28   C  C      0   0.446  13.3299  10.0274  84.8916
 MCI  O29   O  O      0  -0.535  13.4937  10.4922  86.0265
 MCI  O30   O  OC    -1  -0.553  13.8057   8.9989  84.3864
 MCI  C31   C  CR5    0  -0.207  12.1330  10.3978  82.6200
 MCI  C33   C  CR15   0  -0.184  11.3772  11.0665  81.6902
 MCI  C34   C  CR15   0  -0.188  11.2474  10.3677  80.4723
 MCI  C35   C  CR5    0  -0.148  11.9019   9.1688  80.4952
 MCI  S36   S  S2     0   0.281  12.6883   8.8894  81.9949
 MCI  C37   C  CH2    0  -0.409  12.0158   8.1897  79.3747
 MCI  N38   N  N      0  -0.262  13.3024   8.2906  78.7029
 MCI  C41   C  C1     0   0.166  14.3898   7.5289  78.8156
 MCI  N42   N  N      0  -0.337  15.3319   8.0533  78.0756
 MCI  N43   N  N      0  -0.129  14.7963   9.1437  77.5240
 MCI  N44   N  N      0  -0.072  13.5867   9.2987  77.8947
 MCI  H11   H  H      0   0.246   7.6004  10.2934  87.1921
 MCI  H31   H  H      0   0.256   9.8179   9.5781  83.6038
 MCI  H41   H  H      0   0.247   9.7309   7.1601  84.0276
 MCI  H51   H  H      0   0.252   8.5694   6.2899  86.0404
 MCI  H61   H  H      0   0.252   7.5017   7.8779  87.6118
 MCI  H121  H  HCH2   0   0.249   9.3333  11.7884  84.1838
 MCI  H122  H  HCH2   0   0.255   7.8010  12.0052  84.9926
 MCI  H131  H  HCH2   0   0.249   9.4912  13.4367  86.0178
 MCI  H132  H  HCH2   0   0.243   8.8390  12.2885  87.1513
 MCI  H161  H  HCH1   0   0.267  10.9110  10.8078  86.6330
 MCI  H191  H  HCH2   0   0.262  11.2161  13.4611  88.1159
 MCI  H192  H  HCH2   0   0.272  10.3791  12.0352  88.7246
 MCI  HS    H  HSH1   0   0.201  12.5507  12.1218  89.9851
 MCI  H331  H  HCR5   0   0.269  10.9308  12.0306  81.8878
 MCI  H341  H  HCR5   0   0.273  10.6969  10.7334  79.6168
 MCI  H371  H  HCH2   0   0.315  11.9140   7.1608  79.7176
 MCI  H372  H  HCH2   0   0.317  11.2369   8.3677  78.6357
 MCI  H411  H  H      0   0.330  14.4534   6.6359  79.4151

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
 MCI  C2   C1    aromatic  1.395  0.020  1.395
 MCI  C2   C3    aromatic  1.392  0.020  1.392
 MCI  C2   C12   single    1.506  0.020  1.506
 MCI  C1   C6    aromatic  1.388  0.020  1.388
 MCI  C1   H11   single    0.930  0.020  1.080
 MCI  C3   C4    aromatic  1.390  0.020  1.390
 MCI  C3   H31   single    0.930  0.020  1.080
 MCI  C4   C5    aromatic  1.388  0.020  1.388
 MCI  C4   H41   single    0.930  0.020  1.080
 MCI  C5   C6    aromatic  1.390  0.020  1.390
 MCI  C5   H51   single    0.930  0.020  1.080
 MCI  C6   H61   single    0.930  0.020  1.080
 MCI  C12  C13   single    1.531  0.020  1.531
 MCI  C12  H121  single    0.970  0.020  1.090
 MCI  C12  H122  single    0.970  0.020  1.090
 MCI  C13  C16   single    1.544  0.020  1.544
 MCI  C13  H131  single    0.970  0.020  1.090
 MCI  C13  H132  single    0.970  0.020  1.090
 MCI  C16  C19   single    1.522  0.020  1.522
 MCI  C16  C23   single    1.521  0.020  1.521
 MCI  C16  H161  single    0.970  0.020  1.090
 MCI  C19  S20   single    1.827  0.020  1.827
 MCI  C19  H191  single    0.970  0.020  1.090
 MCI  C19  H192  single    0.970  0.020  1.090
 MCI  S20  HS    single    1.200  0.020  1.300
 MCI  C23  O25   double    1.214  0.020  1.214
 MCI  C23  N26   single    1.380  0.020  1.380
 MCI  N26  C27   double    1.266  0.020  1.266
 MCI  C27  C28   single    1.538  0.020  1.538
 MCI  C27  C31   single    1.460  0.020  1.460
 MCI  C28  O29   deloc     1.237  0.020  1.237
 MCI  C28  O30   deloc     1.241  0.020  1.241
 MCI  C31  C33   aromatic  1.372  0.020  1.372
 MCI  C31  S36   aromatic  1.725  0.020  1.725
 MCI  C33  C34   aromatic  1.410  0.020  1.410
 MCI  C33  H331  single    0.930  0.020  1.080
 MCI  C34  C35   aromatic  1.366  0.020  1.366
 MCI  C34  H341  single    0.930  0.020  1.080
 MCI  C35  S36   aromatic  1.716  0.020  1.716
 MCI  C35  C37   single    1.492  0.020  1.492
 MCI  C37  N38   single    1.455  0.020  1.455
 MCI  C37  H371  single    0.970  0.020  1.090
 MCI  C37  H372  single    0.970  0.020  1.090
 MCI  N38  C41   aromatic  1.332  0.020  1.332
 MCI  N38  N44   aromatic  1.323  0.020  1.323
 MCI  C41  N42   aromatic  1.308  0.020  1.308
 MCI  C41  H411  single    0.930  0.020  1.080
 MCI  N42  N43   aromatic  1.334  0.020  1.334
 MCI  N43  N44   aromatic  1.275  0.020  1.275

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
 MCI  C12   C2   C3    120.99  3.000
 MCI  C12   C2   C1    120.88  3.000
 MCI  C3    C2   C1    118.13  3.000
 MCI  H11   C1   C6    119.21  3.000
 MCI  H11   C1   C2    119.82  3.000
 MCI  C6    C1   C2    120.97  3.000
 MCI  H31   C3   C4    119.38  3.000
 MCI  H31   C3   C2    119.45  3.000
 MCI  C4    C3   C2    121.17  3.000
 MCI  H41   C4   C5    120.26  3.000
 MCI  H41   C4   C3    119.63  3.000
 MCI  C5    C4   C3    120.11  3.000
 MCI  H51   C5   C6    120.22  3.000
 MCI  H51   C5   C4    120.43  3.000
 MCI  C6    C5   C4    119.35  3.000
 MCI  H61   C6   C5    119.99  3.000
 MCI  H61   C6   C1    119.74  3.000
 MCI  C5    C6   C1    120.27  3.000
 MCI  H122  C12  H121  106.09  3.000
 MCI  H122  C12  C13   107.58  3.000
 MCI  H121  C12  C13   110.31  3.000
 MCI  H122  C12  C2    109.46  3.000
 MCI  H121  C12  C2    109.66  3.000
 MCI  C13   C12  C2    113.46  3.000
 MCI  H132  C13  H131  105.46  3.000
 MCI  H132  C13  C16   107.65  3.000
 MCI  H131  C13  C16   109.89  3.000
 MCI  H132  C13  C12   108.36  3.000
 MCI  H131  C13  C12   109.19  3.000
 MCI  C16   C13  C12   115.77  3.000
 MCI  H161  C16  C23   108.87  3.000
 MCI  H161  C16  C19   109.14  3.000
 MCI  C23   C16  C19   111.69  3.000
 MCI  H161  C16  C13   108.44  3.000
 MCI  C23   C16  C13   109.95  3.000
 MCI  C19   C16  C13   108.69  3.000
 MCI  H192  C19  H191  107.86  3.000
 MCI  H192  C19  S20   107.66  3.000
 MCI  H191  C19  S20   109.59  3.000
 MCI  H192  C19  C16   108.38  3.000
 MCI  H191  C19  C16   110.50  3.000
 MCI  S20   C19  C16   112.68  3.000
 MCI  HS    S20  C19    95.21  3.000
 MCI  N26   C23  O25   121.09  3.000
 MCI  N26   C23  C16   114.64  3.000
 MCI  O25   C23  C16   122.78  3.000
 MCI  C27   N26  C23   126.37  3.000
 MCI  C31   C27  C28   119.82  3.000
 MCI  C31   C27  N26   118.47  3.000
 MCI  C28   C27  N26   121.70  3.000
 MCI  O30   C28  O29   129.35  3.000
 MCI  O30   C28  C27   115.70  3.000
 MCI  O29   C28  C27   114.94  3.000
 MCI  S36   C31  C33   110.97  3.000
 MCI  S36   C31  C27   123.28  3.000
 MCI  C33   C31  C27   125.67  3.000
 MCI  H331  C33  C34   124.20  3.000
 MCI  H331  C33  C31   122.57  3.000
 MCI  C34   C33  C31   113.23  3.000
 MCI  H341  C34  C35   123.65  3.000
 MCI  H341  C34  C33   124.24  3.000
 MCI  C35   C34  C33   112.11  3.000
 MCI  C37   C35  S36   120.95  3.000
 MCI  C37   C35  C34   126.85  3.000
 MCI  S36   C35  C34   112.15  3.000
 MCI  C35   S36  C31    91.54  3.000
 MCI  H372  C37  H371  107.54  3.000
 MCI  H372  C37  N38   107.94  3.000
 MCI  H371  C37  N38   107.06  3.000
 MCI  H372  C37  C35   110.37  3.000
 MCI  H371  C37  C35   112.10  3.000
 MCI  N38   C37  C35   111.63  3.000
 MCI  N44   N38  C41   108.17  3.000
 MCI  N44   N38  C37   121.66  3.000
 MCI  C41   N38  C37   130.02  3.000
 MCI  H411  C41  N42   127.21  3.000
 MCI  H411  C41  N38   124.68  3.000
 MCI  N42   C41  N38   108.11  3.000
 MCI  N43   N42  C41   105.81  3.000
 MCI  N44   N43  N42   111.11  3.000
 MCI  N43   N44  N38   106.79  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
 MCI  CONST_01  C5    C6   C1   C2     0.00   0.0  0
 MCI  CONST_02  C5    C4   C3   C2     0.00   0.0  0
 MCI  CONST_03  C4    C3   C2   C1     0.00   0.0  0
 MCI  CONST_04  C4    C5   C6   C1     0.00   0.0  0
 MCI  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 MCI  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 MCI  CONST_07  C35   C34  C33  C31    0.00   0.0  0
 MCI  CONST_08  C34   C35  S36  C31    0.00   0.0  0
 MCI  CONST_09  C35   S36  C31  C33    0.00   0.0  0
 MCI  CONST_10  S36   C35  C34  C33    0.00   0.0  0
 MCI  CONST_11  S36   C31  C33  C34    0.00   0.0  0
 MCI  CONST_12  N43   N42  C41  N38    0.00   0.0  0
 MCI  CONST_13  N42   N43  N44  N38    0.00   0.0  0
 MCI  CONST_14  N43   N44  N38  C41    0.00   0.0  0
 MCI  CONST_15  N44   N43  N42  C41    0.00   0.0  0
 MCI  CONST_16  N44   N38  C41  N42    0.00   0.0  0
 MCI  CONST_17  C12   C2   C3   C4   180.00   0.0  0
 MCI  CONST_18  C12   C2   C1   C6   180.00   0.0  0
 MCI  CONST_19  C34   C33  C31  C27  180.00   0.0  0
 MCI  CONST_20  C35   S36  C31  C27  180.00   0.0  0
 MCI  CONST_21  C37   C35  S36  C31  180.00   0.0  0
 MCI  CONST_22  C37   C35  C34  C33  180.00   0.0  0
 MCI  CONST_23  N42   C41  N38  C37  180.00   0.0  0
 MCI  CONST_24  N43   N44  N38  C37  180.00   0.0  0
 MCI  CONST_25  H61   C6   C1   C2   180.00   0.0  0
 MCI  CONST_26  H41   C4   C3   C2   180.00   0.0  0
 MCI  CONST_27  H31   C3   C2   C1   180.00   0.0  0
 MCI  CONST_28  H51   C5   C6   C1   180.00   0.0  0
 MCI  CONST_29  H11   C1   C2   C3   180.00   0.0  0
 MCI  CONST_30  H341  C34  C33  C31  180.00   0.0  0
 MCI  CONST_31  H331  C33  C34  C35  180.00   0.0  0
 MCI  CONST_32  H411  C41  N42  N43  180.00   0.0  0
 MCI  Var_01    N38   C37  C35  C34  100.38  30.0  2
 MCI  Var_02    C41   N38  C37  C35  101.07  30.0  2
 MCI  Var_03    C13   C12  C2   C1    57.69  30.0  2
 MCI  Var_04    C33   C31  C27  N26    4.37  30.0  2
 MCI  Var_05    C31   C27  N26  C23  177.86   0.0  2
 MCI  Var_06    C16   C13  C12  C2    55.75  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
 MCI  chir_01  C16  C13  C19  C23  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
 MCI  plan-1  C27   0.020
 MCI  plan-1  C31   0.020
 MCI  plan-1  C33   0.020
 MCI  plan-1  C34   0.020
 MCI  plan-1  C35   0.020
 MCI  plan-1  S36   0.020
 MCI  plan-1  C37   0.020
 MCI  plan-1  H331  0.020
 MCI  plan-1  H341  0.020
 MCI  plan-2  C37   0.020
 MCI  plan-2  N38   0.020
 MCI  plan-2  C41   0.020
 MCI  plan-2  N42   0.020
 MCI  plan-2  N43   0.020
 MCI  plan-2  N44   0.020
 MCI  plan-2  H411  0.020
 MCI  plan-3  C2    0.020
 MCI  plan-3  C1    0.020
 MCI  plan-3  C3    0.020
 MCI  plan-3  C4    0.020
 MCI  plan-3  C5    0.020
 MCI  plan-3  C6    0.020
 MCI  plan-3  C12   0.020
 MCI  plan-3  H11   0.020
 MCI  plan-3  H31   0.020
 MCI  plan-3  H41   0.020
 MCI  plan-3  H51   0.020
 MCI  plan-3  H61   0.020
 MCI  plan-4  C16   0.020
 MCI  plan-4  C23   0.020
 MCI  plan-4  O25   0.020
 MCI  plan-4  N26   0.020
 MCI  plan-4  C27   0.020
 MCI  plan-4  C28   0.020
 MCI  plan-4  C31   0.020
 MCI  plan-5  C27   0.020
 MCI  plan-5  C28   0.020
 MCI  plan-5  O29   0.020
 MCI  plan-5  O30   0.020

