# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 03:05:22 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: (3~{R},4~{R})-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1O)[C@H]2[C@@H](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
#
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
 6ZR  6ZR  (3~{R},4~{R})-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one  ligand  50  27  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6ZR
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
 6ZR  CAO  C  CH3   0  -0.431   4.9426  -2.1885  -2.5139
 6ZR  OAN  O  O2    0  -0.488   4.9318  -1.8316  -1.1460
 6ZR  CAM  C  CR6   0   0.287   3.9455  -1.0255  -0.6973
 6ZR  CAK  C  CR6   0   0.295   4.0197  -0.7059   0.6689
 6ZR  CAJ  C  CR16  0  -0.394   3.0531   0.1061   1.2331
 6ZR  OAL  O  OH1   0  -0.632   5.0132  -1.1803   1.4475
 6ZR  CAP  C  CR16  0  -0.362   2.9048  -0.5204  -1.4594
 6ZR  CAQ  C  CR16  0  -0.309   1.9447   0.3055  -0.8813
 6ZR  CAI  C  CR6   0   0.117   2.0121   0.6244   0.4647
 6ZR  CAH  C  C     0  -0.097   1.0259   1.5367   1.1292
 6ZR  CAF  C  C     0  -0.428   1.2257   3.0752   0.9447
 6ZR  CAG  C  CH3   0  -0.662   2.3989   3.5841   0.1363
 6ZR  CAD  C  C     0   0.545  -0.1282   3.0437   0.2601
 6ZR  OAE  O  O     0  -0.445  -0.8487   3.8592  -0.2627
 6ZR  NAC  N  N     0  -0.582  -0.2616   1.6988   0.4559
 6ZR  CAB  C  CR6   0   0.413  -1.2888   0.7843   0.2517
 6ZR  CAR  C  CR16  0  -0.514  -2.4917   1.1914  -0.3210
 6ZR  CAA  C  CR16  0  -0.496  -1.0858  -0.5369   0.6371
 6ZR  CAY  C  CR6   0   0.359  -2.1036  -1.4679   0.4463
 6ZR  OAZ  O  O2    0  -0.464  -2.0029  -2.7652   0.7782
 6ZR  CBA  C  CH3   0  -0.441  -0.7781  -3.2349   1.3065
 6ZR  CAV  C  CR6   0   0.159  -3.3155  -1.0818  -0.1289
 6ZR  OAW  O  O2    0  -0.481  -4.3005  -1.9959  -0.3379
 6ZR  CAX  C  CH3   0  -0.408  -5.2015  -2.1388   0.7522
 6ZR  CAS  C  CR6   0   0.363  -3.5040   0.2525  -0.4996
 6ZR  OAT  O  O2    0  -0.464  -4.7030   0.5392  -1.0312
 6ZR  CAU  C  CH3   0  -0.441  -4.9758   1.8750  -1.4062
 6ZR  H1   H  HCH3  0   0.231   4.0477  -2.7507  -2.7925
 6ZR  H2   H  HCH3  0   0.231   5.0254  -1.3110  -3.1602
 6ZR  H3   H  HCH3  0   0.262   5.8149  -2.8197  -2.6629
 6ZR  H4   H  HCR6  0   0.259   3.1191   0.3371   2.2907
 6ZR  H5   H  HOH1  0   0.472   5.6144  -1.7251   0.9252
 6ZR  H6   H  HCR6  0   0.282   2.8244  -0.7593  -2.5114
 6ZR  H7   H  HCR6  0   0.255   1.1441   0.6888  -1.5010
 6ZR  H8   H  H     0   0.279   0.9031   1.2584   2.1795
 6ZR  H9   H  H     0   0.299   1.1679   3.5977   1.9026
 6ZR  H10  H  HCH3  0   0.237   2.4624   3.1120  -0.8435
 6ZR  H11  H  HCH3  0   0.248   2.3100   4.6603  -0.0110
 6ZR  H12  H  HCH3  0   0.245   3.3349   3.3966   0.6621
 6ZR  H13  H  HCR6  0   0.292  -2.6301   2.2220  -0.6082
 6ZR  H14  H  HCR6  0   0.288  -0.1404  -0.8327   1.0670
 6ZR  H15  H  HCH3  0   0.265  -0.9067  -4.2999   1.4817
 6ZR  H16  H  HCH3  0   0.227   0.0480  -3.0906   0.6053
 6ZR  H17  H  HCH3  0   0.231  -0.5275  -2.7519   2.2542
 6ZR  H18  H  HCH3  0   0.236  -5.9526  -2.8694   0.4557
 6ZR  H19  H  HCH3  0   0.220  -4.6964  -2.5020   1.6505
 6ZR  H20  H  HCH3  0   0.220  -5.7044  -1.1980   0.9888
 6ZR  H21  H  HCH3  0   0.230  -4.3114   2.2200  -2.2024
 6ZR  H22  H  HCH3  0   0.263  -5.9981   1.8876  -1.7754
 6ZR  H23  H  HCH3  0   0.230  -4.8982   2.5604  -0.5587

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
 6ZR  CBA  OAZ  single    1.414  0.020  1.414
 6ZR  CAX  OAW  single    1.421  0.020  1.421
 6ZR  OAZ  CAY  single    1.343  0.020  1.343
 6ZR  CAY  CAV  aromatic  1.396  0.020  1.396
 6ZR  CAY  CAA  aromatic  1.393  0.020  1.393
 6ZR  OAW  CAV  single    1.360  0.020  1.360
 6ZR  CAV  CAS  aromatic  1.398  0.020  1.398
 6ZR  CAA  CAB  aromatic  1.391  0.020  1.391
 6ZR  OAE  CAD  double    1.207  0.020  1.207
 6ZR  CAS  OAT  single    1.343  0.020  1.343
 6ZR  CAS  CAR  aromatic  1.392  0.020  1.392
 6ZR  CAB  CAR  aromatic  1.393  0.020  1.393
 6ZR  CAB  NAC  single    1.390  0.020  1.390
 6ZR  OAT  CAU  single    1.414  0.020  1.414
 6ZR  CAD  NAC  single    1.366  0.020  1.366
 6ZR  CAD  CAF  single    1.517  0.020  1.517
 6ZR  NAC  CAH  single    1.462  0.020  1.462
 6ZR  CAF  CAG  single    1.513  0.020  1.513
 6ZR  CAF  CAH  single    1.562  0.020  1.562
 6ZR  CAH  CAI  single    1.499  0.020  1.499
 6ZR  CAQ  CAI  aromatic  1.385  0.020  1.385
 6ZR  CAQ  CAP  aromatic  1.392  0.020  1.392
 6ZR  CAI  CAJ  aromatic  1.394  0.020  1.394
 6ZR  CAP  CAM  aromatic  1.385  0.020  1.385
 6ZR  CAJ  CAK  aromatic  1.383  0.020  1.383
 6ZR  CAM  CAK  aromatic  1.405  0.020  1.405
 6ZR  CAM  OAN  single    1.351  0.020  1.351
 6ZR  CAK  OAL  single    1.348  0.020  1.348
 6ZR  OAN  CAO  single    1.414  0.020  1.414
 6ZR  CAO  H1   single    0.970  0.020  1.090
 6ZR  CAO  H2   single    0.970  0.020  1.090
 6ZR  CAO  H3   single    0.970  0.020  1.090
 6ZR  CAJ  H4   single    0.930  0.020  1.080
 6ZR  OAL  H5   single    0.850  0.020  0.980
 6ZR  CAP  H6   single    0.930  0.020  1.080
 6ZR  CAQ  H7   single    0.930  0.020  1.080
 6ZR  CAH  H8   single    0.970  0.020  1.090
 6ZR  CAF  H9   single    0.970  0.020  1.090
 6ZR  CAG  H10  single    0.970  0.020  1.090
 6ZR  CAG  H11  single    0.970  0.020  1.090
 6ZR  CAG  H12  single    0.970  0.020  1.090
 6ZR  CAR  H13  single    0.930  0.020  1.080
 6ZR  CAA  H14  single    0.930  0.020  1.080
 6ZR  CBA  H15  single    0.970  0.020  1.090
 6ZR  CBA  H16  single    0.970  0.020  1.090
 6ZR  CBA  H17  single    0.970  0.020  1.090
 6ZR  CAX  H18  single    0.970  0.020  1.090
 6ZR  CAX  H19  single    0.970  0.020  1.090
 6ZR  CAX  H20  single    0.970  0.020  1.090
 6ZR  CAU  H21  single    0.970  0.020  1.090
 6ZR  CAU  H22  single    0.970  0.020  1.090
 6ZR  CAU  H23  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
 6ZR  H3   CAO  H2   108.93  3.000
 6ZR  H3   CAO  H1   108.87  3.000
 6ZR  H2   CAO  H1   108.92  3.000
 6ZR  H3   CAO  OAN  106.58  3.000
 6ZR  H2   CAO  OAN  111.72  3.000
 6ZR  H1   CAO  OAN  111.73  3.000
 6ZR  CAM  OAN  CAO  118.54  3.000
 6ZR  CAP  CAM  CAK  119.46  3.000
 6ZR  CAK  CAM  OAN  114.85  3.000
 6ZR  CAP  CAM  OAN  125.69  3.000
 6ZR  OAL  CAK  CAJ  119.08  3.000
 6ZR  OAL  CAK  CAM  121.36  3.000
 6ZR  CAJ  CAK  CAM  119.56  3.000
 6ZR  H4   CAJ  CAI  120.25  3.000
 6ZR  H4   CAJ  CAK  118.71  3.000
 6ZR  CAI  CAJ  CAK  121.03  3.000
 6ZR  H5   OAL  CAK  110.19  3.000
 6ZR  H6   CAP  CAQ  118.92  3.000
 6ZR  H6   CAP  CAM  120.69  3.000
 6ZR  CAQ  CAP  CAM  120.39  3.000
 6ZR  H7   CAQ  CAI  120.72  3.000
 6ZR  H7   CAQ  CAP  118.84  3.000
 6ZR  CAI  CAQ  CAP  120.44  3.000
 6ZR  CAH  CAI  CAQ  122.62  3.000
 6ZR  CAQ  CAI  CAJ  119.11  3.000
 6ZR  CAH  CAI  CAJ  118.25  3.000
 6ZR  H8   CAH  NAC  111.82  3.000
 6ZR  H8   CAH  CAF  112.23  3.000
 6ZR  NAC  CAH  CAF   87.08  3.000
 6ZR  H8   CAH  CAI  110.17  3.000
 6ZR  CAF  CAH  CAI  117.58  3.000
 6ZR  NAC  CAH  CAI  116.29  3.000
 6ZR  H9   CAF  CAD  110.98  3.000
 6ZR  H9   CAF  CAG  110.40  3.000
 6ZR  CAD  CAF  CAG  117.25  3.000
 6ZR  H9   CAF  CAH  111.14  3.000
 6ZR  CAG  CAF  CAH  119.57  3.000
 6ZR  CAD  CAF  CAH   85.34  3.000
 6ZR  H12  CAG  H11  107.76  3.000
 6ZR  H12  CAG  H10  108.02  3.000
 6ZR  H11  CAG  H10  108.13  3.000
 6ZR  H12  CAG  CAF  110.51  3.000
 6ZR  H11  CAG  CAF  109.95  3.000
 6ZR  H10  CAG  CAF  112.33  3.000
 6ZR  NAC  CAD  OAE  132.00  3.000
 6ZR  NAC  CAD  CAF   92.46  3.000
 6ZR  OAE  CAD  CAF  135.54  3.000
 6ZR  CAB  NAC  CAD  134.34  3.000
 6ZR  CAD  NAC  CAH   95.12  3.000
 6ZR  CAB  NAC  CAH  130.19  3.000
 6ZR  CAA  CAB  CAR  121.16  3.000
 6ZR  CAR  CAB  NAC  120.40  3.000
 6ZR  CAA  CAB  NAC  118.43  3.000
 6ZR  H13  CAR  CAS  121.12  3.000
 6ZR  H13  CAR  CAB  119.96  3.000
 6ZR  CAS  CAR  CAB  118.91  3.000
 6ZR  H14  CAA  CAY  120.75  3.000
 6ZR  H14  CAA  CAB  119.88  3.000
 6ZR  CAY  CAA  CAB  119.36  3.000
 6ZR  CAV  CAY  OAZ  115.73  3.000
 6ZR  CAV  CAY  CAA  120.41  3.000
 6ZR  OAZ  CAY  CAA  123.86  3.000
 6ZR  CBA  OAZ  CAY  118.57  3.000
 6ZR  H17  CBA  H16  108.94  3.000
 6ZR  H17  CBA  H15  108.69  3.000
 6ZR  H16  CBA  H15  108.80  3.000
 6ZR  H17  CBA  OAZ  112.07  3.000
 6ZR  H16  CBA  OAZ  111.78  3.000
 6ZR  H15  CBA  OAZ  106.45  3.000
 6ZR  CAS  CAV  OAW  120.22  3.000
 6ZR  CAS  CAV  CAY  119.37  3.000
 6ZR  OAW  CAV  CAY  120.41  3.000
 6ZR  CAX  OAW  CAV  114.14  3.000
 6ZR  H20  CAX  H19  108.72  3.000
 6ZR  H20  CAX  H18  108.61  3.000
 6ZR  H19  CAX  H18  108.64  3.000
 6ZR  H20  CAX  OAW  111.79  3.000
 6ZR  H19  CAX  OAW  111.77  3.000
 6ZR  H18  CAX  OAW  107.21  3.000
 6ZR  OAT  CAS  CAV  115.42  3.000
 6ZR  OAT  CAS  CAR  123.79  3.000
 6ZR  CAV  CAS  CAR  120.79  3.000
 6ZR  CAU  OAT  CAS  118.62  3.000
 6ZR  H23  CAU  H22  108.84  3.000
 6ZR  H23  CAU  H21  108.89  3.000
 6ZR  H22  CAU  H21  108.70  3.000
 6ZR  H23  CAU  OAT  111.91  3.000
 6ZR  H22  CAU  OAT  106.41  3.000
 6ZR  H21  CAU  OAT  111.98  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
 6ZR  CONST_01  CAI  CAQ  CAP  CAM     0.00   0.0  0
 6ZR  CONST_02  CAI  CAJ  CAK  CAM     0.00   0.0  0
 6ZR  CONST_03  CAQ  CAI  CAJ  CAK     0.00   0.0  0
 6ZR  CONST_04  CAQ  CAP  CAM  CAK     0.00   0.0  0
 6ZR  CONST_05  CAP  CAQ  CAI  CAJ     0.00   0.0  0
 6ZR  CONST_06  CAP  CAM  CAK  CAJ     0.00   0.0  0
 6ZR  CONST_07  CAV  CAY  CAA  CAB     0.00   0.0  0
 6ZR  CONST_08  CAV  CAS  CAR  CAB     0.00   0.0  0
 6ZR  CONST_09  CAY  CAV  CAS  CAR     0.00   0.0  0
 6ZR  CONST_10  CAY  CAA  CAB  CAR     0.00   0.0  0
 6ZR  CONST_11  CAS  CAV  CAY  CAA     0.00   0.0  0
 6ZR  CONST_12  CAS  CAR  CAB  CAA     0.00   0.0  0
 6ZR  CONST_13  CAH  CAI  CAJ  CAK   180.00   0.0  0
 6ZR  CONST_14  CAH  CAI  CAQ  CAP   180.00   0.0  0
 6ZR  CONST_15  CAY  CAA  CAB  NAC   180.00   0.0  0
 6ZR  CONST_16  CAS  CAR  CAB  NAC   180.00   0.0  0
 6ZR  CONST_17  CAF  CAD  NAC  CAH     0.00   0.0  0
 6ZR  CONST_18  CAB  NAC  CAD  CAF   180.00   0.0  0
 6ZR  CONST_19  CAQ  CAP  CAM  OAN   180.00   0.0  0
 6ZR  CONST_20  CAJ  CAK  CAM  OAN   180.00   0.0  0
 6ZR  CONST_21  CAI  CAJ  CAK  OAL   180.00   0.0  0
 6ZR  CONST_22  CAP  CAM  CAK  OAL   180.00   0.0  0
 6ZR  CONST_23  OAZ  CAY  CAA  CAB   180.00   0.0  0
 6ZR  CONST_24  OAT  CAS  CAR  CAB   180.00   0.0  0
 6ZR  CONST_25  OAW  CAV  CAS  CAR   180.00   0.0  0
 6ZR  CONST_26  OAW  CAV  CAY  CAA   180.00   0.0  0
 6ZR  CONST_27  OAT  CAS  CAV  CAY   180.00   0.0  0
 6ZR  CONST_28  CAS  CAV  CAY  OAZ   180.00   0.0  0
 6ZR  CONST_29  OAE  CAD  NAC  CAH   180.00   0.0  0
 6ZR  CONST_30  CAB  NAC  CAD  OAE     0.00   0.0  0
 6ZR  CONST_31  H7   CAQ  CAP  CAM   180.00   0.0  0
 6ZR  CONST_32  H4   CAJ  CAK  CAM   180.00   0.0  0
 6ZR  CONST_33  H6   CAP  CAM  CAK   180.00   0.0  0
 6ZR  CONST_34  H14  CAA  CAB  NAC     0.00   0.0  0
 6ZR  CONST_35  H13  CAR  CAB  NAC     0.00   0.0  0
 6ZR  Var_01    CAA  CAB  NAC  CAH    -5.44  30.0  3
 6ZR  Var_02    CAP  CAM  OAN  CAO     1.22  30.0  2
 6ZR  Var_03    CAV  CAY  OAZ  CBA   177.02  30.0  2
 6ZR  Var_04    CAS  CAV  OAW  CAX   -90.59  30.0  2
 6ZR  Var_05    H1   CAO  OAN  CAM   -62.00  30.0  3
 6ZR  Var_06    H15  CBA  OAZ  CAY  -178.74  30.0  3
 6ZR  Var_07    H18  CAX  OAW  CAV   178.40  30.0  3
 6ZR  Var_08    H21  CAU  OAT  CAS    63.26  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
 6ZR  chir_01  CAH  NAC  CAF  CAI  positiv
 6ZR  chir_02  CAF  CAH  CAG  CAD  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
 6ZR  plan-1  OAN  0.020
 6ZR  plan-1  CAM  0.020
 6ZR  plan-1  CAK  0.020
 6ZR  plan-1  CAJ  0.020
 6ZR  plan-1  OAL  0.020
 6ZR  plan-1  CAP  0.020
 6ZR  plan-1  CAQ  0.020
 6ZR  plan-1  CAI  0.020
 6ZR  plan-1  CAH  0.020
 6ZR  plan-1  H4   0.020
 6ZR  plan-1  H6   0.020
 6ZR  plan-1  H7   0.020
 6ZR  plan-2  NAC  0.020
 6ZR  plan-2  CAB  0.020
 6ZR  plan-2  CAR  0.020
 6ZR  plan-2  CAA  0.020
 6ZR  plan-2  CAY  0.020
 6ZR  plan-2  OAZ  0.020
 6ZR  plan-2  CAV  0.020
 6ZR  plan-2  OAW  0.020
 6ZR  plan-2  CAS  0.020
 6ZR  plan-2  OAT  0.020
 6ZR  plan-2  H13  0.020
 6ZR  plan-2  H14  0.020
 6ZR  plan-3  CAH  0.020
 6ZR  plan-3  CAF  0.020
 6ZR  plan-3  CAD  0.020
 6ZR  plan-3  OAE  0.020
 6ZR  plan-3  NAC  0.020
 6ZR  plan-3  CAB  0.020

