# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:51:50 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](NN2CCNC2=O)c3ccccc3)C=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
 FMZ  FMZ  '(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-thiazolidine-4-carboxylic acid'  ligand  55  30  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FMZ
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
 FMZ  C14   C  CH1   0  -0.189  -1.3732  -0.8595   0.7835
 FMZ  C6    C  CR5   0  -0.205  -4.7690  -0.6431  -1.0588
 FMZ  C12   C  CR15  0  -0.176  -4.9508  -0.0189   0.3458
 FMZ  C13   C  CR15  0  -0.208  -2.5440   0.0125   0.3213
 FMZ  N1    N  NH1   0  -0.635  -0.1454  -0.4361   0.1734
 FMZ  C3    C  C     0   0.568   1.0418  -0.5279   0.7985
 FMZ  N3    N  NR15  0  -0.584  -3.7381  -0.3108   1.0662
 FMZ  C2    C  C     0   0.541  -5.2770   1.4676   0.2809
 FMZ  O2    O  O     0  -0.422  -4.4560   2.3497   0.2887
 FMZ  C16   C  CH3   0  -0.624  -5.0421  -2.1421  -0.9986
 FMZ  C1    C  CH3   0  -0.649  -5.6097  -0.0133  -2.1625
 FMZ  S1    S  S2    0   0.010  -2.9912  -0.3127  -1.4228
 FMZ  C15   C  C1    0   0.184  -1.6431  -2.3313   0.5539
 FMZ  O4    O  O     0  -0.363  -0.8379  -3.0912   0.0844
 FMZ  O3    O  O     0  -0.478   1.1704  -0.9077   1.9500
 FMZ  CAK   C  CH1   0  -0.283   2.2296  -0.0359  -0.0193
 FMZ  NAL   N  NH1   0  -0.453   3.3810  -0.8362   0.3492
 FMZ  NAI   N  NR5   0  -0.369   4.5140  -0.5447  -0.3742
 FMZ  CAU   C  CH2   0  -0.296   5.4757   0.4621   0.0515
 FMZ  CAV   C  CH2   0  -0.285   6.6266   0.2082  -0.9181
 FMZ  NAO   N  NR15  0  -0.664   6.4432  -1.1955  -1.2242
 FMZ  CAM   C  CR5   0   0.670   5.1597  -1.5892  -1.0097
 FMZ  OAR   O  O     0  -0.506   4.6625  -2.6560  -1.3142
 FMZ  CAS   C  CR6   0   0.128   2.3718   1.4623   0.1769
 FMZ  CAZ   C  CR16  0  -0.286   2.6394   1.9972   1.4359
 FMZ  CBC   C  CR16  0  -0.240   2.8047   3.3641   1.5966
 FMZ  CBD   C  CR16  0  -0.263   2.7030   4.2146   0.5015
 FMZ  CBB   C  CR16  0  -0.242   2.4321   3.6893  -0.7536
 FMZ  CBA   C  CR16  0  -0.311   2.2672   2.3187  -0.9126
 FMZ  H14   H  HCH1  0   0.311  -1.2824  -0.7242   1.8685
 FMZ  H12   H  HCR5  0   0.303  -5.7863  -0.5241   0.8401
 FMZ  H13   H  HCR5  0   0.292  -2.2327   1.0572   0.4061
 FMZ  HN1   H  HNH1  0   0.406  -0.1467  -0.2534  -0.8194
 FMZ  HN3   H  HNR5  0   0.382  -3.7212   0.1008   1.9910
 FMZ  HO1   H  HOH1  0   0.483  -6.7668   2.6315   0.1592
 FMZ  H16   H  HCH3  0   0.246  -4.7478  -2.6240  -1.9306
 FMZ  H16A  H  HCH3  0   0.246  -4.5060  -2.6232  -0.1827
 FMZ  H16B  H  HCH3  0   0.241  -6.1097  -2.3180  -0.8502
 FMZ  H1    H  HCH3  0   0.246  -5.4059   1.0488  -2.2947
 FMZ  H1A   H  HCH3  0   0.254  -5.3987  -0.5061  -3.1118
 FMZ  H1B   H  HCH3  0   0.250  -6.6725  -0.1444  -1.9557
 FMZ  H15   H  H     0   0.212  -2.6346  -2.6677   0.8930
 FMZ  HAK   H  HCH1  0   0.288   2.0370  -0.2222  -1.0789
 FMZ  HNAL  H  HNH1  0   0.365   3.5644  -0.8111   1.3471
 FMZ  HAU   H  HCH2  0   0.264   5.0826   1.4724  -0.0330
 FMZ  HAUA  H  HCH2  0   0.240   5.7781   0.2921   1.0918
 FMZ  HAV   H  HCH2  0   0.245   6.5323   0.8332  -1.8106
 FMZ  HAVA  H  HCH2  0   0.256   7.5977   0.4024  -0.4660
 FMZ  HNAO  H  HNR5  0   0.400   6.9756  -1.6365  -1.9571
 FMZ  HAZ   H  HCR6  0   0.255   2.7259   1.3477   2.2988
 FMZ  HBC   H  HCR6  0   0.258   3.0155   3.7675   2.5786
 FMZ  HBD   H  HCR6  0   0.259   2.8339   5.2814   0.6281
 FMZ  HBB   H  HCR6  0   0.258   2.3533   4.3449  -1.6111
 FMZ  HBA   H  HCR6  0   0.257   2.0601   1.9141  -1.8965
 FMZ  O1    O  OH1   0  -0.588  -6.5841   1.6818   0.2315

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
 FMZ  C15  C14   single    1.514  0.020  1.514
 FMZ  N1   C14   single    1.435  0.020  1.435
 FMZ  C14  C13   single    1.531  0.020  1.531
 FMZ  C14  H14   single    0.970  0.020  1.090
 FMZ  C12  C6    single    1.548  0.020  1.548
 FMZ  S1   C6    single    1.844  0.020  1.844
 FMZ  C16  C6    single    1.525  0.020  1.525
 FMZ  C6   C1    single    1.524  0.020  1.524
 FMZ  N3   C12   single    1.440  0.020  1.440
 FMZ  C12  C2    single    1.523  0.020  1.523
 FMZ  C12  H12   single    0.970  0.020  1.090
 FMZ  N3   C13   single    1.444  0.020  1.444
 FMZ  C13  S1    single    1.830  0.020  1.830
 FMZ  C13  H13   single    0.970  0.020  1.090
 FMZ  N1   C3    single    1.345  0.020  1.345
 FMZ  N1   HN1   single    0.860  0.020  1.020
 FMZ  CAK  C3    single    1.524  0.020  1.524
 FMZ  C3   O3    double    1.219  0.020  1.219
 FMZ  N3   HN3   single    0.890  0.020  1.040
 FMZ  C2   O1    single    1.325  0.020  1.325
 FMZ  O1   HO1   single    0.850  0.020  0.980
 FMZ  O2   C2    double    1.205  0.020  1.205
 FMZ  C16  H16   single    0.970  0.020  1.090
 FMZ  C16  H16A  single    0.970  0.020  1.090
 FMZ  C16  H16B  single    0.970  0.020  1.090
 FMZ  C1   H1    single    0.970  0.020  1.090
 FMZ  C1   H1A   single    0.970  0.020  1.090
 FMZ  C1   H1B   single    0.970  0.020  1.090
 FMZ  O4   C15   double    1.203  0.020  1.203
 FMZ  C15  H15   single    0.930  0.020  1.080
 FMZ  NAL  CAK   single    1.450  0.020  1.450
 FMZ  CAK  CAS   single    1.518  0.020  1.518
 FMZ  CAK  HAK   single    0.970  0.020  1.090
 FMZ  NAI  NAL   single    1.376  0.020  1.376
 FMZ  NAL  HNAL  single    0.890  0.020  1.040
 FMZ  CAU  NAI   single    1.456  0.020  1.456
 FMZ  CAM  NAI   single    1.383  0.020  1.383
 FMZ  CAV  CAU   single    1.526  0.020  1.526
 FMZ  CAU  HAU   single    0.970  0.020  1.090
 FMZ  CAU  HAUA  single    0.970  0.020  1.090
 FMZ  CAV  NAO   single    1.448  0.020  1.448
 FMZ  CAV  HAV   single    0.970  0.020  1.090
 FMZ  CAV  HAVA  single    0.970  0.020  1.090
 FMZ  NAO  CAM   single    1.360  0.020  1.360
 FMZ  NAO  HNAO  single    0.890  0.020  1.040
 FMZ  CAM  OAR   double    1.216  0.020  1.216
 FMZ  CAZ  CAS   aromatic  1.394  0.020  1.394
 FMZ  CAS  CBA   aromatic  1.390  0.020  1.390
 FMZ  CAZ  CBC   aromatic  1.386  0.020  1.386
 FMZ  CAZ  HAZ   single    0.930  0.020  1.080
 FMZ  CBC  CBD   aromatic  1.390  0.020  1.390
 FMZ  CBC  HBC   single    0.930  0.020  1.080
 FMZ  CBD  CBB   aromatic  1.387  0.020  1.387
 FMZ  CBD  HBD   single    0.930  0.020  1.080
 FMZ  CBA  CBB   aromatic  1.390  0.020  1.390
 FMZ  CBB  HBB   single    0.930  0.020  1.080
 FMZ  CBA  HBA   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
 FMZ  H14   C14  C15   106.54  3.000
 FMZ  H14   C14  N1    108.25  3.000
 FMZ  C15   C14  N1    112.03  3.000
 FMZ  H14   C14  C13   106.95  3.000
 FMZ  N1    C14  C13   110.97  3.000
 FMZ  C15   C14  C13   111.81  3.000
 FMZ  S1    C6   C1    108.35  3.000
 FMZ  C1    C6   C16   109.64  3.000
 FMZ  S1    C6   C16   110.89  3.000
 FMZ  C1    C6   C12   115.20  3.000
 FMZ  C16   C6   C12   109.85  3.000
 FMZ  S1    C6   C12   102.72  3.000
 FMZ  H12   C12  C2    107.83  3.000
 FMZ  H12   C12  N3    108.86  3.000
 FMZ  C2    C12  N3    113.54  3.000
 FMZ  H12   C12  C6    108.27  3.000
 FMZ  C2    C12  C6    112.34  3.000
 FMZ  N3    C12  C6    105.85  3.000
 FMZ  H13   C13  S1    108.26  3.000
 FMZ  H13   C13  N3    114.17  3.000
 FMZ  S1    C13  N3    104.47  3.000
 FMZ  H13   C13  C14   107.63  3.000
 FMZ  S1    C13  C14   111.92  3.000
 FMZ  N3    C13  C14   110.43  3.000
 FMZ  HN1   N1   C3    118.08  3.000
 FMZ  HN1   N1   C14   118.06  3.000
 FMZ  C3    N1   C14   122.52  3.000
 FMZ  CAK   C3   O3    121.68  3.000
 FMZ  O3    C3   N1    123.60  3.000
 FMZ  CAK   C3   N1    114.62  3.000
 FMZ  HN3   N3   C13   111.50  3.000
 FMZ  HN3   N3   C12   112.86  3.000
 FMZ  C13   N3   C12   113.13  3.000
 FMZ  O2    C2   O1    123.63  3.000
 FMZ  O2    C2   C12   124.62  3.000
 FMZ  O1    C2   C12   111.74  3.000
 FMZ  H16B  C16  H16A  107.97  3.000
 FMZ  H16B  C16  H16   108.00  3.000
 FMZ  H16A  C16  H16   108.22  3.000
 FMZ  H16B  C16  C6    109.80  3.000
 FMZ  H16A  C16  C6    112.08  3.000
 FMZ  H16   C16  C6    110.64  3.000
 FMZ  H1B   C1   H1A   107.42  3.000
 FMZ  H1B   C1   H1    108.81  3.000
 FMZ  H1A   C1   H1    107.39  3.000
 FMZ  H1B   C1   C6    110.52  3.000
 FMZ  H1A   C1   C6    109.70  3.000
 FMZ  H1    C1   C6    112.81  3.000
 FMZ  C13   S1   C6     94.55  3.000
 FMZ  H15   C15  O4    122.03  3.000
 FMZ  H15   C15  C14   114.27  3.000
 FMZ  O4    C15  C14   123.65  3.000
 FMZ  HAK   CAK  CAS   108.07  3.000
 FMZ  HAK   CAK  NAL   106.99  3.000
 FMZ  CAS   CAK  NAL   115.95  3.000
 FMZ  HAK   CAK  C3    109.14  3.000
 FMZ  CAS   CAK  C3    108.81  3.000
 FMZ  NAL   CAK  C3    107.72  3.000
 FMZ  HNAL  NAL  NAI   111.28  3.000
 FMZ  HNAL  NAL  CAK   112.32  3.000
 FMZ  NAI   NAL  CAK   113.80  3.000
 FMZ  CAM   NAI  CAU   110.38  3.000
 FMZ  CAM   NAI  NAL   117.80  3.000
 FMZ  CAU   NAI  NAL   122.47  3.000
 FMZ  HAUA  CAU  HAU   108.51  3.000
 FMZ  HAUA  CAU  CAV   111.65  3.000
 FMZ  HAU   CAU  CAV   112.20  3.000
 FMZ  HAUA  CAU  NAI   110.62  3.000
 FMZ  HAU   CAU  NAI   112.40  3.000
 FMZ  CAV   CAU  NAI   101.38  3.000
 FMZ  HAVA  CAV  HAV   108.29  3.000
 FMZ  HAVA  CAV  NAO   111.94  3.000
 FMZ  HAV   CAV  NAO   111.74  3.000
 FMZ  HAVA  CAV  CAU   112.29  3.000
 FMZ  HAV   CAV  CAU   111.00  3.000
 FMZ  NAO   CAV  CAU   101.54  3.000
 FMZ  HNAO  NAO  CAM   119.14  3.000
 FMZ  HNAO  NAO  CAV   120.74  3.000
 FMZ  CAM   NAO  CAV   111.52  3.000
 FMZ  OAR   CAM  NAO   126.91  3.000
 FMZ  OAR   CAM  NAI   125.95  3.000
 FMZ  NAO   CAM  NAI   107.14  3.000
 FMZ  CBA   CAS  CAZ   119.08  3.000
 FMZ  CBA   CAS  CAK   120.00  3.000
 FMZ  CAZ   CAS  CAK   120.90  3.000
 FMZ  HAZ   CAZ  CBC   119.29  3.000
 FMZ  HAZ   CAZ  CAS   120.31  3.000
 FMZ  CBC   CAZ  CAS   120.40  3.000
 FMZ  HBC   CBC  CBD   120.06  3.000
 FMZ  HBC   CBC  CAZ   119.73  3.000
 FMZ  CBD   CBC  CAZ   120.21  3.000
 FMZ  HBD   CBD  CBB   120.18  3.000
 FMZ  HBD   CBD  CBC   120.13  3.000
 FMZ  CBB   CBD  CBC   119.69  3.000
 FMZ  HBB   CBB  CBA   119.88  3.000
 FMZ  HBB   CBB  CBD   120.11  3.000
 FMZ  CBA   CBB  CBD   120.01  3.000
 FMZ  HBA   CBA  CBB   119.66  3.000
 FMZ  HBA   CBA  CAS   119.73  3.000
 FMZ  CBB   CBA  CAS   120.61  3.000
 FMZ  HO1   O1   C2    110.29  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
 FMZ  CONST_01  CBD  CBC  CAZ  CAS     0.00   0.0  0
 FMZ  CONST_02  CBD  CBB  CBA  CAS     0.00   0.0  0
 FMZ  CONST_03  CBB  CBA  CAS  CAZ     0.00   0.0  0
 FMZ  CONST_04  CBB  CBD  CBC  CAZ     0.00   0.0  0
 FMZ  CONST_05  CBA  CAS  CAZ  CBC     0.00   0.0  0
 FMZ  CONST_06  CBA  CBB  CBD  CBC     0.00   0.0  0
 FMZ  CONST_08  CAV  NAO  CAM  NAI     0.00   0.0  0
 FMZ  CONST_09  NAO  CAM  NAI  CAU     0.00   0.0  0
 FMZ  CONST_12  CBC  CAZ  CAS  CAK   180.00   0.0  0
 FMZ  CONST_13  CBB  CBA  CAS  CAK   180.00   0.0  0
 FMZ  CONST_14  CAV  CAU  NAI  NAL   180.00   0.0  0
 FMZ  CONST_16  OAR  CAM  NAI  CAU   180.00   0.0  0
 FMZ  CONST_17  OAR  CAM  NAO  CAV   180.00   0.0  0
 FMZ  CONST_18  HBC  CBC  CAZ  CAS   180.00   0.0  0
 FMZ  CONST_19  HBB  CBB  CBA  CAS   180.00   0.0  0
 FMZ  CONST_20  HBA  CBA  CAS  CAZ   180.00   0.0  0
 FMZ  CONST_21  HBD  CBD  CBC  CAZ   180.00   0.0  0
 FMZ  CONST_22  HAZ  CAZ  CBC  CBD   180.00   0.0  0
 FMZ  CONST_25  HO1  O1   C2   C12   180.00   0.0  0
 FMZ  CONST_26  CAK  C3   N1   C14   180.00   0.0  0
 FMZ  CONST_27  O3   C3   N1   C14     0.00   0.0  0
 FMZ  CONST_28  HN1  N1   C3   O3    180.00   0.0  0
 FMZ  Var_01    C16  C6   S1   C13   -99.43  30.0  1
 FMZ  Var_02    HAV  CAV  CAU  NAI    91.82  30.0  1
 FMZ  Var_03    CAU  NAI  NAL  CAK    90.03  30.0  3
 FMZ  Var_04    H16  C16  C6   C12  -169.89  30.0  3
 FMZ  Var_05    H1   C1   C6   C12    59.27  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
 FMZ  chir_01  C14  C15  N1  C13  negativ
 FMZ  chir_02  C12  N3   C6  C2   positiv
 FMZ  chir_03  C13  S1   N3  C14  negativ
 FMZ  chir_04  CAK  NAL  C3  CAS  negativ

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
 FMZ  plan-1  C14   0.020
 FMZ  plan-1  C15   0.020
 FMZ  plan-1  O4    0.020
 FMZ  plan-1  H15   0.020
 FMZ  plan-2  C14   0.020
 FMZ  plan-2  N1    0.020
 FMZ  plan-2  C3    0.020
 FMZ  plan-2  O3    0.020
 FMZ  plan-2  CAK   0.020
 FMZ  plan-2  HN1   0.020
 FMZ  plan-3  CAK   0.020
 FMZ  plan-3  CAS   0.020
 FMZ  plan-3  CAZ   0.020
 FMZ  plan-3  CBC   0.020
 FMZ  plan-3  CBD   0.020
 FMZ  plan-3  CBB   0.020
 FMZ  plan-3  CBA   0.020
 FMZ  plan-3  HAZ   0.020
 FMZ  plan-3  HBC   0.020
 FMZ  plan-3  HBD   0.020
 FMZ  plan-3  HBB   0.020
 FMZ  plan-3  HBA   0.020
 FMZ  plan-4  NAL   0.020
 FMZ  plan-4  NAI   0.020
 FMZ  plan-4  CAU   0.020
 FMZ  plan-4  CAV   0.020
 FMZ  plan-4  NAO   0.020
 FMZ  plan-4  CAM   0.020
 FMZ  plan-4  OAR   0.020
 FMZ  plan-4  HNAO  0.020
 FMZ  plan-5  C12   0.020
 FMZ  plan-5  C2    0.020
 FMZ  plan-5  O2    0.020
 FMZ  plan-5  HO1   0.020
 FMZ  plan-5  O1    0.020

