# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:21:29 2021
#   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  48  29  .  2021-08-14  2022-11-17
;
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  CR6   0   0.175   8.8235  10.0834  85.3246
 MCI  C1    C  CR16  0  -0.258   8.3265   9.4572  86.4680
 MCI  C3    C  CR16  0  -0.385   9.3866   9.2854  84.3327
 MCI  C4    C  CR16  0  -0.228   9.4670   7.9058  84.4770
 MCI  C5    C  CR16  0  -0.299   8.9776   7.2970  85.6235
 MCI  C6    C  CR16  0  -0.249   8.4022   8.0798  86.6174
 MCI  C12   C  CH2   0  -0.501   8.7575  11.5801  85.1659
 MCI  C13   C  CH2   0  -0.436   9.3743  12.3541  86.3324
 MCI  C16   C  CH1   0  -0.324  10.8314  11.9930  86.6953
 MCI  C19   C  CH2   0  -0.576  11.1292  12.5144  88.0951
 MCI  S20   S  S2    0  -0.256  12.7603  11.9696  88.7082
 MCI  C23   C  C     0   0.402  11.7875  12.5729  85.6689
 MCI  O25   O  O     0  -0.364  12.4069  13.5988  85.8315
 MCI  N26   N  N     0  -0.360  11.7314  11.9697  84.4282
 MCI  C27   C  C     0   0.068  12.4065  11.0098  83.9636
 MCI  C28   C  C     0   0.548  13.4460  10.3461  84.8479
 MCI  O29   O  O     0  -0.418  13.6129  10.6962  85.9832
 MCI  O30   O  OH1   0  -0.589  14.0986   9.3868  84.2358
 MCI  C31   C  CR5   0  -0.154  12.1619  10.5752  82.5918
 MCI  C33   C  CR15  0  -0.207  11.4387  11.2969  81.6752
 MCI  C34   C  CR15  0  -0.155  11.2638  10.6207  80.4518
 MCI  C35   C  CR5   0  -0.111  11.8389   9.3822  80.4545
 MCI  S36   S  S2    0   0.236  12.6210   9.0437  81.9389
 MCI  C37   C  CH2   0  -0.339  11.8540   8.3931  79.3369
 MCI  N38   N  NR5   0  -0.219  13.2053   8.1113  78.8877
 MCI  C41   C  CR15  0   0.160  13.9288   6.9967  78.9930
 MCI  N42   N  N     0  -0.308  15.1053   7.2264  78.4721
 MCI  N43   N  N     0  -0.111  15.0782   8.4941  78.0559
 MCI  N44   N  N     0  -0.120  13.9506   9.0341  78.2995
 MCI  H11   H  HCR6  0   0.248   7.8726  10.0481  87.2553
 MCI  H31   H  HCR6  0   0.204   9.7687   9.7483  83.4315
 MCI  H41   H  HCR6  0   0.265   9.9179   7.3113  83.6922
 MCI  H51   H  HCR6  0   0.261   9.0409   6.2231  85.7430
 MCI  H61   H  HCR6  0   0.253   8.0100   7.6158  87.5134
 MCI  H121  H  HCH2  0   0.245   9.2303  11.8684  84.2259
 MCI  H122  H  HCH2  0   0.268   7.7121  11.8922  85.0854
 MCI  H131  H  HCH2  0   0.274   9.2984  13.4262  86.1316
 MCI  H132  H  HCH2  0   0.254   8.7691  12.1797  87.2249
 MCI  H161  H  HCH1  0   0.264  10.9254  10.9028  86.6934
 MCI  H191  H  HCH2  0   0.245  11.0707  13.6024  88.1212
 MCI  H192  H  HCH2  0   0.284  10.3712  12.1217  88.7716
 MCI  HS    H  HSH1  0   0.269  12.5683  12.3670  89.9711
 MCI  H30   H  HOH1  0   0.500  14.7472   8.9657  84.8233
 MCI  H331  H  HCR5  0   0.304  11.0541  12.2851  81.8805
 MCI  H341  H  HCR5  0   0.309  10.7383  11.0314  79.6019
 MCI  H371  H  HCH2  0   0.331  11.4100   7.4422  79.6306
 MCI  H372  H  HCH2  0   0.309  11.2802   8.7776  78.4953
 MCI  H411  H  HCR5  0   0.290  13.5773   6.0784  79.4334

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    1.507  0.020  1.507
 MCI  C1   C6    aromatic  1.388  0.020  1.388
 MCI  C1   H11   single    0.930  0.020  1.080
 MCI  C3   C4    aromatic  1.389  0.020  1.389
 MCI  C3   H31   single    0.930  0.020  1.080
 MCI  C4   C5    aromatic  1.387  0.020  1.387
 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    1.530  0.020  1.530
 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    1.523  0.020  1.523
 MCI  C16  C23   single    1.518  0.020  1.518
 MCI  C16  H161  single    0.970  0.020  1.090
 MCI  C19  S20   single    1.826  0.020  1.826
 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    1.209  0.020  1.209
 MCI  C23  N26   single    1.381  0.020  1.381
 MCI  N26  C27   double    1.262  0.020  1.262
 MCI  C27  C28   single    1.518  0.020  1.518
 MCI  C27  C31   single    1.460  0.020  1.460
 MCI  C28  O29   double    1.200  0.020  1.200
 MCI  C28  O30   single    1.312  0.020  1.312
 MCI  O30  H30   single    0.850  0.020  0.980
 MCI  C31  C33   aromatic  1.373  0.020  1.373
 MCI  C31  S36   aromatic  1.727  0.020  1.727
 MCI  C33  C34   aromatic  1.409  0.020  1.409
 MCI  C33  H331  single    0.930  0.020  1.080
 MCI  C34  C35   aromatic  1.365  0.020  1.365
 MCI  C34  H341  single    0.930  0.020  1.080
 MCI  C35  S36   aromatic  1.712  0.020  1.712
 MCI  C35  C37   single    1.493  0.020  1.493
 MCI  C37  N38   single    1.452  0.020  1.452
 MCI  C37  H371  single    0.970  0.020  1.090
 MCI  C37  H372  single    0.970  0.020  1.090
 MCI  N38  C41   aromatic  1.333  0.020  1.333
 MCI  N38  N44   aromatic  1.324  0.020  1.324
 MCI  C41  N42   aromatic  1.307  0.020  1.307
 MCI  C41  H411  single    0.930  0.020  1.080
 MCI  N42  N43   aromatic  1.335  0.020  1.335
 MCI  N43  N44   aromatic  1.274  0.020  1.274

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    120.81  3.000
 MCI  C12   C2   C1    121.11  3.000
 MCI  C3    C2   C1    118.08  3.000
 MCI  H11   C1   C6    119.06  3.000
 MCI  H11   C1   C2    119.98  3.000
 MCI  C6    C1   C2    120.96  3.000
 MCI  H31   C3   C4    119.37  3.000
 MCI  H31   C3   C2    119.39  3.000
 MCI  C4    C3   C2    121.24  3.000
 MCI  H41   C4   C5    120.32  3.000
 MCI  H41   C4   C3    119.60  3.000
 MCI  C5    C4   C3    120.08  3.000
 MCI  H51   C5   C6    120.26  3.000
 MCI  H51   C5   C4    120.40  3.000
 MCI  C6    C5   C4    119.33  3.000
 MCI  H61   C6   C5    120.03  3.000
 MCI  H61   C6   C1    119.66  3.000
 MCI  C5    C6   C1    120.31  3.000
 MCI  H122  C12  H121  105.98  3.000
 MCI  H122  C12  C13   107.28  3.000
 MCI  H121  C12  C13   110.40  3.000
 MCI  H122  C12  C2    109.45  3.000
 MCI  H121  C12  C2    109.53  3.000
 MCI  C13   C12  C2    113.87  3.000
 MCI  H132  C13  H131  105.55  3.000
 MCI  H132  C13  C16   107.06  3.000
 MCI  H131  C13  C16   109.75  3.000
 MCI  H132  C13  C12   108.59  3.000
 MCI  H131  C13  C12   109.15  3.000
 MCI  C16   C13  C12   116.19  3.000
 MCI  H161  C16  C23   108.99  3.000
 MCI  H161  C16  C19   109.02  3.000
 MCI  C23   C16  C19   111.56  3.000
 MCI  H161  C16  C13   108.27  3.000
 MCI  C23   C16  C13   110.25  3.000
 MCI  C19   C16  C13   108.69  3.000
 MCI  H192  C19  H191  107.92  3.000
 MCI  H192  C19  S20   107.80  3.000
 MCI  H191  C19  S20   109.74  3.000
 MCI  H192  C19  C16   108.14  3.000
 MCI  H191  C19  C16   110.69  3.000
 MCI  S20   C19  C16   112.40  3.000
 MCI  HS    S20  C19    95.74  3.000
 MCI  N26   C23  O25   120.81  3.000
 MCI  N26   C23  C16   114.53  3.000
 MCI  O25   C23  C16   123.76  3.000
 MCI  C27   N26  C23   129.89  3.000
 MCI  C31   C27  C28   122.15  3.000
 MCI  C31   C27  N26   118.87  3.000
 MCI  C28   C27  N26   118.98  3.000
 MCI  O30   C28  O29   125.86  3.000
 MCI  O30   C28  C27   112.87  3.000
 MCI  O29   C28  C27   121.27  3.000
 MCI  H30   O30  C28   111.53  3.000
 MCI  S36   C31  C33   110.73  3.000
 MCI  S36   C31  C27   125.09  3.000
 MCI  C33   C31  C27   124.01  3.000
 MCI  H331  C33  C34   124.05  3.000
 MCI  H331  C33  C31   122.81  3.000
 MCI  C34   C33  C31   113.14  3.000
 MCI  H341  C34  C35   123.45  3.000
 MCI  H341  C34  C33   124.13  3.000
 MCI  C35   C34  C33   112.42  3.000
 MCI  C37   C35  S36   120.91  3.000
 MCI  C37   C35  C34   127.15  3.000
 MCI  S36   C35  C34   111.93  3.000
 MCI  C35   S36  C31    91.78  3.000
 MCI  H372  C37  H371  107.56  3.000
 MCI  H372  C37  N38   108.66  3.000
 MCI  H371  C37  N38   107.05  3.000
 MCI  H372  C37  C35   109.84  3.000
 MCI  H371  C37  C35   111.86  3.000
 MCI  N38   C37  C35   111.70  3.000
 MCI  N44   N38  C41   108.20  3.000
 MCI  N44   N38  C37   121.74  3.000
 MCI  C41   N38  C37   130.03  3.000
 MCI  H411  C41  N42   127.32  3.000
 MCI  H411  C41  N38   124.61  3.000
 MCI  N42   C41  N38   108.07  3.000
 MCI  N43   N42  C41   105.84  3.000
 MCI  N44   N43  N42   111.17  3.000
 MCI  N43   N44  N38   106.72  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  CONST_35  H30   O30  C28  C27   180.00   0.0  0
 MCI  Var_01    N38   C37  C35  C34   117.70  30.0  2
 MCI  Var_02    C41   N38  C37  C35   111.67  30.0  2
 MCI  Var_03    C13   C12  C2   C1     53.72  30.0  2
 MCI  Var_04    C33   C31  C27  N26    13.49  30.0  2
 MCI  Var_05    C31   C27  N26  C23  -178.85   0.0  2
 MCI  Var_06    C16   C13  C12  C2     54.47  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
 MCI  plan-5  H30   0.020

