# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 23:58:51 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: (2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=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
 CMV  CMV  '(2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  62  34  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CMV
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
 CMV  C1    C  CH3    0  -0.629  -5.0888   1.9981  -0.4263
 CMV  C2    C  C      0   0.415  -6.7395  -0.1123   0.7578
 CMV  C6    C  CT     0  -0.214  -4.7379   0.5408  -0.7105
 CMV  C12   C  CH1    0  -0.167  -5.2738  -0.4263   0.3780
 CMV  C13   C  CH1    0  -0.219  -3.0231  -0.2574   1.1751
 CMV  C14   C  CH1    0  -0.153  -2.2559  -1.5932   1.3059
 CMV  C15   C  C1     0   0.158  -2.9946  -2.7240   0.6450
 CMV  C16   C  CH3    0  -0.627  -5.1818   0.1424  -2.1106
 CMV  N3    N  NH1    0  -0.587  -4.4051  -0.3616   1.5334
 CMV  S1    S  S2     0  -0.012  -2.9185   0.3185  -0.5784
 CMV  O4    O  O      0  -0.367  -2.5376  -3.4005  -0.2410
 CMV  N1    N  NH1    0  -0.640  -0.9273  -1.4969   0.7689
 CMV  CAL   C  C      0   0.576   0.0591  -0.8120   1.3633
 CMV  OAV   O  O      0  -0.481  -0.0452  -0.2863   2.4603
 CMV  CAM   C  CH1    0  -0.300   1.3226  -0.6818   0.5203
 CMV  CAW   C  C      0   0.118   1.1033   0.3579  -0.5596
 CMV  CBD   C  C1     0  -0.309   1.4361   0.0654  -1.8766
 CMV  CBG   C  C1     0  -0.243   1.3015   1.0277  -2.8696
 CMV  CBH   C  C1     0  -0.263   0.8288   2.2923  -2.5497
 CMV  CBF   C  C1     0  -0.235   0.4858   2.5881  -1.2358
 CMV  CBC   C  C1     0  -0.262   0.6234   1.6278  -0.2466
 CMV  NAN   N  NH1    0  -0.444   2.4347  -0.4148   1.4211
 CMV  NAG   N  NT     0  -0.346   3.6385  -0.1764   0.7829
 CMV  CAE   C  C      0   0.461   4.4000  -1.2420   0.4768
 CMV  OAS   O  O      0  -0.453   4.1095  -2.3925   0.7323
 CMV  CAQ   C  CH2    0  -0.301   4.0170   1.1711   0.3793
 CMV  CAU   C  CH2    0  -0.305   5.5138   1.3148   0.4793
 CMV  NAO   N  NT     0  -0.457   6.1641   0.2908  -0.3180
 CMV  CAI   C  C      0   0.459   5.7084  -0.9691  -0.2925
 CMV  OAT   O  O      0  -0.469   6.2538  -1.9171  -0.8267
 CMV  CBB   C  CH2    0  -0.319   7.4584   0.5950  -0.9091
 CMV  CBE   C  CH3    0  -0.665   8.5864   0.5802   0.1114
 CMV  H1    H  HCH3   0   0.228  -6.1603   2.1701  -0.5474
 CMV  H1A   H  HCH3   0   0.229  -4.8081   2.2986   0.5835
 CMV  H1B   H  HCH3   0   0.234  -4.5689   2.6567  -1.1224
 CMV  H12   H  HCH1   0   0.227  -5.2454  -1.4350  -0.0513
 CMV  H13   H  HCH1   0   0.292  -2.5248   0.4598   1.8270
 CMV  H14   H  HCH1   0   0.303  -2.2165  -1.8375   2.3747
 CMV  H15   H  H      0   0.229  -3.9973  -2.9093   1.0566
 CMV  H16   H  HCH3   0   0.229  -4.7034   0.7606  -2.8714
 CMV  H16A  H  HCH3   0   0.228  -4.9387  -0.9001  -2.3184
 CMV  H16B  H  HCH3   0   0.238  -6.2603   0.2653  -2.2070
 CMV  HN3   H  HNH1   0   0.361  -4.6992   0.4070   2.1218
 CMV  HN1   H  HNH1   0   0.404  -0.7578  -1.9219  -0.1312
 CMV  HAM   H  HCH1   0   0.292   1.5201  -1.6436   0.0371
 CMV  HBD   H  H      0   0.259   1.8082  -0.9204  -2.1303
 CMV  HBG   H  H      0   0.258   1.5678   0.7878  -3.8907
 CMV  HBH   H  H      0   0.258   0.7246   3.0444  -3.3208
 CMV  HBF   H  H      0   0.257   0.1093   3.5701  -0.9806
 CMV  HBC   H  H      0   0.254   0.3519   1.8756   0.7727
 CMV  HNAN  H  HNH1   0   0.379   2.2389   0.3457   2.0602
 CMV  HAQ   H  HCH2   0   0.268   3.6717   1.3961  -0.6326
 CMV  HAQA  H  HCH2   0   0.279   3.5455   1.8781   1.0609
 CMV  HAU   H  HCH2   0   0.277   5.8014   2.2902   0.0901
 CMV  HAUA  H  HCH2   0   0.264   5.8344   1.2663   1.5243
 CMV  HBB   H  HCH2   0   0.261   7.6516  -0.1234  -1.7024
 CMV  HBBA  H  HCH2   0   0.254   7.3837   1.5776  -1.3778
 CMV  HBE   H  HCH3   0   0.234   8.4335   1.3274   0.8904
 CMV  HBEA  H  HCH3   0   0.234   8.6744  -0.3972   0.5856
 CMV  HBEB  H  HCH3   0   0.241   9.5337   0.8031  -0.3793
 CMV  O1    O  OC    -1  -0.594  -7.6031  -0.4945  -0.0521
 CMV  O2    O  O      0  -0.596  -6.9250   0.5140   1.8185

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
 CMV  C6   C1    single    1.526  0.020  1.526
 CMV  C1   H1    single    0.970  0.020  1.090
 CMV  C1   H1A   single    0.970  0.020  1.090
 CMV  C1   H1B   single    0.970  0.020  1.090
 CMV  O2   C2    deloc     1.246  0.020  1.246
 CMV  C12  C2    single    1.546  0.020  1.546
 CMV  C2   O1    deloc     1.244  0.020  1.244
 CMV  C12  C6    single    1.551  0.020  1.551
 CMV  S1   C6    single    1.838  0.020  1.838
 CMV  C6   C16   single    1.522  0.020  1.522
 CMV  N3   C12   single    1.447  0.020  1.447
 CMV  C12  H12   single    0.970  0.020  1.090
 CMV  C14  C13   single    1.546  0.020  1.546
 CMV  N3   C13   single    1.431  0.020  1.431
 CMV  C13  S1    single    1.849  0.020  1.849
 CMV  C13  H13   single    0.970  0.020  1.090
 CMV  C15  C14   single    1.504  0.020  1.504
 CMV  N1   C14   single    1.436  0.020  1.436
 CMV  C14  H14   single    0.970  0.020  1.090
 CMV  O4   C15   double    1.205  0.020  1.205
 CMV  C15  H15   single    0.930  0.020  1.080
 CMV  C16  H16   single    0.970  0.020  1.090
 CMV  C16  H16A  single    0.970  0.020  1.090
 CMV  C16  H16B  single    0.970  0.020  1.090
 CMV  N3   HN3   single    0.890  0.020  1.040
 CMV  N1   CAL   single    1.340  0.020  1.340
 CMV  N1   HN1   single    0.860  0.020  1.020
 CMV  CAM  CAL   single    1.524  0.020  1.524
 CMV  CAL  OAV   double    1.221  0.020  1.221
 CMV  NAN  CAM   single    1.456  0.020  1.456
 CMV  CAM  CAW   single    1.515  0.020  1.515
 CMV  CAM  HAM   single    0.970  0.020  1.090
 CMV  CBC  CAW   aromatic  1.393  0.020  1.393
 CMV  CAW  CBD   aromatic  1.390  0.020  1.390
 CMV  CBD  CBG   aromatic  1.389  0.020  1.389
 CMV  CBD  HBD   single    0.930  0.020  1.080
 CMV  CBH  CBG   aromatic  1.387  0.020  1.387
 CMV  CBG  HBG   single    0.930  0.020  1.080
 CMV  CBF  CBH   aromatic  1.390  0.020  1.390
 CMV  CBH  HBH   single    0.930  0.020  1.080
 CMV  CBC  CBF   aromatic  1.386  0.020  1.386
 CMV  CBF  HBF   single    0.930  0.020  1.080
 CMV  CBC  HBC   single    0.930  0.020  1.080
 CMV  NAN  NAG   single    1.383  0.020  1.383
 CMV  NAN  HNAN  single    0.890  0.020  1.040
 CMV  CAE  NAG   single    1.345  0.020  1.345
 CMV  NAG  CAQ   single    1.457  0.020  1.457
 CMV  OAS  CAE   double    1.214  0.020  1.214
 CMV  CAI  CAE   single    1.542  0.020  1.542
 CMV  CAU  CAQ   single    1.507  0.020  1.507
 CMV  CAQ  HAQ   single    0.970  0.020  1.090
 CMV  CAQ  HAQA  single    0.970  0.020  1.090
 CMV  NAO  CAU   single    1.452  0.020  1.452
 CMV  CAU  HAU   single    0.970  0.020  1.090
 CMV  CAU  HAUA  single    0.970  0.020  1.090
 CMV  CAI  NAO   single    1.340  0.020  1.340
 CMV  CBB  NAO   single    1.455  0.020  1.455
 CMV  OAT  CAI   double    1.217  0.020  1.217
 CMV  CBE  CBB   single    1.521  0.020  1.521
 CMV  CBB  HBB   single    0.970  0.020  1.090
 CMV  CBB  HBBA  single    0.970  0.020  1.090
 CMV  CBE  HBE   single    0.970  0.020  1.090
 CMV  CBE  HBEA  single    0.970  0.020  1.090
 CMV  CBE  HBEB  single    0.970  0.020  1.090

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
 CMV  H1B   C1   H1A   107.58  3.000
 CMV  H1B   C1   H1    107.58  3.000
 CMV  H1A   C1   H1    108.17  3.000
 CMV  H1B   C1   C6    110.39  3.000
 CMV  H1A   C1   C6    112.12  3.000
 CMV  H1    C1   C6    110.82  3.000
 CMV  O2    C2   O1    127.26  3.000
 CMV  O1    C2   C12   115.83  3.000
 CMV  O2    C2   C12   116.90  3.000
 CMV  S1    C6   C16   108.86  3.000
 CMV  C16   C6   C12   112.43  3.000
 CMV  S1    C6   C12   102.48  3.000
 CMV  C16   C6   C1    110.75  3.000
 CMV  S1    C6   C1    109.26  3.000
 CMV  C12   C6   C1    112.66  3.000
 CMV  H12   C12  N3    109.77  3.000
 CMV  H12   C12  C6    106.84  3.000
 CMV  N3    C12  C6    108.97  3.000
 CMV  H12   C12  C2    107.91  3.000
 CMV  N3    C12  C2    111.33  3.000
 CMV  C6    C12  C2    111.91  3.000
 CMV  H13   C13  S1    109.66  3.000
 CMV  H13   C13  N3    109.85  3.000
 CMV  S1    C13  N3    108.35  3.000
 CMV  H13   C13  C14   106.92  3.000
 CMV  S1    C13  C14   108.74  3.000
 CMV  N3    C13  C14   113.27  3.000
 CMV  H14   C14  N1    110.24  3.000
 CMV  H14   C14  C15   106.16  3.000
 CMV  N1    C14  C15   109.91  3.000
 CMV  H14   C14  C13   107.01  3.000
 CMV  N1    C14  C13   111.68  3.000
 CMV  C15   C14  C13   111.64  3.000
 CMV  H15   C15  O4    121.77  3.000
 CMV  H15   C15  C14   114.22  3.000
 CMV  O4    C15  C14   124.00  3.000
 CMV  H16B  C16  H16A  108.16  3.000
 CMV  H16B  C16  H16   107.96  3.000
 CMV  H16A  C16  H16   108.13  3.000
 CMV  H16B  C16  C6    109.91  3.000
 CMV  H16A  C16  C6    111.13  3.000
 CMV  H16   C16  C6    111.43  3.000
 CMV  HN3   N3   C13   111.78  3.000
 CMV  HN3   N3   C12   108.90  3.000
 CMV  C13   N3   C12   112.51  3.000
 CMV  C13   S1   C6     92.86  3.000
 CMV  HN1   N1   CAL   119.14  3.000
 CMV  HN1   N1   C14   117.41  3.000
 CMV  CAL   N1   C14   123.33  3.000
 CMV  CAM   CAL  OAV   122.06  3.000
 CMV  OAV   CAL  N1    123.77  3.000
 CMV  CAM   CAL  N1    114.11  3.000
 CMV  HAM   CAM  NAN   107.25  3.000
 CMV  HAM   CAM  CAW   108.34  3.000
 CMV  NAN   CAM  CAW   115.20  3.000
 CMV  HAM   CAM  CAL   108.58  3.000
 CMV  CAW   CAM  CAL   109.44  3.000
 CMV  NAN   CAM  CAL   107.85  3.000
 CMV  CBC   CAW  CBD   119.16  3.000
 CMV  CBD   CAW  CAM   119.77  3.000
 CMV  CBC   CAW  CAM   121.02  3.000
 CMV  HBD   CBD  CBG   119.74  3.000
 CMV  HBD   CBD  CAW   119.70  3.000
 CMV  CBG   CBD  CAW   120.56  3.000
 CMV  HBG   CBG  CBH   120.23  3.000
 CMV  HBG   CBG  CBD   119.80  3.000
 CMV  CBH   CBG  CBD   119.97  3.000
 CMV  HBH   CBH  CBF   120.13  3.000
 CMV  HBH   CBH  CBG   120.13  3.000
 CMV  CBF   CBH  CBG   119.74  3.000
 CMV  HBF   CBF  CBC   119.68  3.000
 CMV  HBF   CBF  CBH   120.13  3.000
 CMV  CBC   CBF  CBH   120.19  3.000
 CMV  HBC   CBC  CBF   119.22  3.000
 CMV  HBC   CBC  CAW   120.41  3.000
 CMV  CBF   CBC  CAW   120.37  3.000
 CMV  HNAN  NAN  NAG   109.27  3.000
 CMV  HNAN  NAN  CAM   112.37  3.000
 CMV  NAG   NAN  CAM   114.26  3.000
 CMV  CAQ   NAG  CAE   121.52  3.000
 CMV  CAQ   NAG  NAN   120.89  3.000
 CMV  CAE   NAG  NAN   117.46  3.000
 CMV  CAI   CAE  OAS   118.41  3.000
 CMV  CAI   CAE  NAG   116.98  3.000
 CMV  OAS   CAE  NAG   124.58  3.000
 CMV  HAQA  CAQ  HAQ   108.00  3.000
 CMV  HAQA  CAQ  CAU   109.06  3.000
 CMV  HAQ   CAQ  CAU   110.84  3.000
 CMV  HAQA  CAQ  NAG   108.33  3.000
 CMV  HAQ   CAQ  NAG   111.41  3.000
 CMV  CAU   CAQ  NAG   109.14  3.000
 CMV  HAUA  CAU  HAU   107.68  3.000
 CMV  HAUA  CAU  NAO   111.22  3.000
 CMV  HAU   CAU  NAO   108.49  3.000
 CMV  HAUA  CAU  CAQ   110.50  3.000
 CMV  HAU   CAU  CAQ   108.91  3.000
 CMV  NAO   CAU  CAQ   109.95  3.000
 CMV  CBB   NAO  CAI   120.45  3.000
 CMV  CBB   NAO  CAU   118.30  3.000
 CMV  CAI   NAO  CAU   120.03  3.000
 CMV  OAT   CAI  NAO   124.86  3.000
 CMV  OAT   CAI  CAE   117.47  3.000
 CMV  NAO   CAI  CAE   117.67  3.000
 CMV  HBBA  CBB  HBB   107.08  3.000
 CMV  HBBA  CBB  CBE   110.34  3.000
 CMV  HBB   CBB  CBE   110.56  3.000
 CMV  HBBA  CBB  NAO   107.57  3.000
 CMV  HBB   CBB  NAO   108.44  3.000
 CMV  CBE   CBB  NAO   112.65  3.000
 CMV  HBEB  CBE  HBEA  108.01  3.000
 CMV  HBEB  CBE  HBE   107.67  3.000
 CMV  HBEA  CBE  HBE   108.36  3.000
 CMV  HBEB  CBE  CBB   109.90  3.000
 CMV  HBEA  CBE  CBB   111.13  3.000
 CMV  HBE   CBE  CBB   111.63  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
 CMV  CONST_01  CBH  CBF  CBC  CAW     0.00   0.0  0
 CMV  CONST_02  CBH  CBG  CBD  CAW     0.00   0.0  0
 CMV  CONST_03  CBF  CBC  CAW  CBD     0.00   0.0  0
 CMV  CONST_04  CBF  CBH  CBG  CBD     0.00   0.0  0
 CMV  CONST_05  CBC  CAW  CBD  CBG     0.00   0.0  0
 CMV  CONST_06  CBC  CBF  CBH  CBG     0.00   0.0  0
 CMV  CONST_07  CAU  NAO  CAI  CAE     0.00   0.0  0
 CMV  CONST_08  CAI  CAE  NAG  CAQ     0.00   0.0  0
 CMV  CONST_09  CBF  CBC  CAW  CAM   180.00   0.0  0
 CMV  CONST_10  CBG  CBD  CAW  CAM   180.00   0.0  0
 CMV  CONST_11  CAI  CAE  NAG  NAN   180.00   0.0  0
 CMV  CONST_12  CBB  NAO  CAI  CAE   180.00   0.0  0
 CMV  CONST_13  CAQ  NAG  CAE  OAS   180.00   0.0  0
 CMV  CONST_14  OAT  CAI  NAO  CAU   180.00   0.0  0
 CMV  CONST_15  HBF  CBF  CBC  CAW   180.00   0.0  0
 CMV  CONST_16  HBG  CBG  CBD  CAW   180.00   0.0  0
 CMV  CONST_17  HBC  CBC  CAW  CBD   180.00   0.0  0
 CMV  CONST_18  HBH  CBH  CBG  CBD   180.00   0.0  0
 CMV  CONST_19  HBD  CBD  CBG  CBH   180.00   0.0  0
 CMV  CONST_20  OAS  CAE  NAG  NAN     0.00   0.0  0
 CMV  CONST_21  CBB  NAO  CAI  OAT     0.00   0.0  0
 CMV  CONST_22  CAM  CAL  N1   C14   180.00   0.0  0
 CMV  CONST_23  OAV  CAL  N1   C14     0.00   0.0  0
 CMV  CONST_24  HN1  N1   CAL  OAV   180.00   0.0  0
 CMV  Var_01    NAO  CAI  CAE  NAG    15.99  30.0  1
 CMV  Var_02    NAO  CAU  CAQ  NAG    56.06  30.0  1
 CMV  Var_03    CAU  CAQ  NAG  CAE   -37.01  30.0  1
 CMV  Var_04    CAI  NAO  CAU  CAQ   -42.82  30.0  1
 CMV  Var_05    C16  C6   S1   C13  -143.37  30.0  1
 CMV  Var_06    CAE  NAG  NAN  CAM   -86.95  30.0  2
 CMV  Var_07    CBE  CBB  NAO  CAU    74.88  30.0  2
 CMV  Var_08    H1   C1   C6   C12   -69.65  30.0  3
 CMV  Var_09    H16  C16  C6   C12  -173.34  30.0  3
 CMV  Var_10    HBE  CBE  CBB  NAO   -61.16  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
 CMV  chir_01  C12  C2   C6   N3   negativ
 CMV  chir_02  C13  S1   N3   C14  negativ
 CMV  chir_03  C14  N1   C13  C15  negativ
 CMV  chir_04  CAM  NAN  CAW  CAL  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
 CMV  plan-1  C14  0.020
 CMV  plan-1  C15  0.020
 CMV  plan-1  O4   0.020
 CMV  plan-1  H15  0.020
 CMV  plan-2  CAM  0.020
 CMV  plan-2  CAW  0.020
 CMV  plan-2  CBD  0.020
 CMV  plan-2  CBG  0.020
 CMV  plan-2  CBH  0.020
 CMV  plan-2  CBF  0.020
 CMV  plan-2  CBC  0.020
 CMV  plan-2  HBD  0.020
 CMV  plan-2  HBG  0.020
 CMV  plan-2  HBH  0.020
 CMV  plan-2  HBF  0.020
 CMV  plan-2  HBC  0.020
 CMV  plan-3  C14  0.020
 CMV  plan-3  N1   0.020
 CMV  plan-3  CAL  0.020
 CMV  plan-3  OAV  0.020
 CMV  plan-3  CAM  0.020
 CMV  plan-3  HN1  0.020
 CMV  plan-4  NAN  0.020
 CMV  plan-4  NAG  0.020
 CMV  plan-4  CAE  0.020
 CMV  plan-4  OAS  0.020
 CMV  plan-4  CAQ  0.020
 CMV  plan-4  CAI  0.020
 CMV  plan-5  CAE  0.020
 CMV  plan-5  CAU  0.020
 CMV  plan-5  NAO  0.020
 CMV  plan-5  CAI  0.020
 CMV  plan-5  OAT  0.020
 CMV  plan-5  CBB  0.020
 CMV  plan-6  C2   0.020
 CMV  plan-6  C12  0.020
 CMV  plan-6  O1   0.020
 CMV  plan-6  O2   0.020

