# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 15:55:09 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)[C@H](O)c4ccc(cc4)[N+]([O-])=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
 YXM  YXM  N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide  ligand  75  40  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YXM
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
 YXM  CAA  C  CR16   0  -0.304  82.9509  -56.9715  -3.5001
 YXM  CAB  C  CR6    0   0.091  84.0836  -56.8865  -4.3021
 YXM  CAC  C  CR16   0  -0.278  84.4921  -55.6364  -4.7615
 YXM  CAD  C  CR16   0  -0.256  83.7796  -54.4933  -4.4509
 YXM  CAE  C  CR6    0   0.235  82.6449  -54.6092  -3.6594
 YXM  CAF  C  CR16   0  -0.252  82.2275  -55.8376  -3.1719
 YXM  CAH  C  CH1    0  -0.001  84.8437  -58.1250  -4.7227
 YXM  CAJ  C  CH1    0  -0.137  84.5282  -58.4485  -6.1924
 YXM  CAM  C  CH2    0  -0.131  85.2362  -59.7157  -6.6515
 YXM  CAR  C  CH2    0  -0.559  80.9161  -57.7456  -7.0898
 YXM  CAS  C  CH2    0  -0.426  80.3834  -56.4681  -6.4402
 YXM  CAT  C  CH2    0  -0.429  78.8887  -56.5295  -6.1581
 YXM  CAU  C  CH2    0  -0.701  78.4684  -55.3117  -5.3368
 YXM  CAW  C  CR6    0  -0.152  76.3257  -53.8380  -3.9381
 YXM  CAX  C  CR6    0  -0.169  76.2519  -56.7587  -4.0653
 YXM  CAY  C  CR6    0  -0.151  75.7429  -55.1623  -6.4779
 YXM  CAZ  C  CR16   0  -0.264  77.3203  -52.9436  -3.5541
 YXM  CBA  C  CR16   0  -0.224  76.9891  -51.8421  -2.7773
 YXM  CBB  C  CR16   0  -0.243  75.6747  -51.6367  -2.3851
 YXM  CBC  C  CR16   0  -0.231  74.6824  -52.5326  -2.7667
 YXM  CBD  C  CR16   0  -0.268  75.0028  -53.6316  -3.5445
 YXM  CBE  C  CR16   0  -0.267  76.2897  -54.5177  -7.5867
 YXM  CBF  C  CR16   0  -0.229  75.5281  -54.3569  -8.7332
 YXM  CBG  C  CR16   0  -0.242  74.2241  -54.8316  -8.7746
 YXM  CBH  C  CR16   0  -0.229  73.6774  -55.4692  -7.6693
 YXM  CBI  C  CR16   0  -0.276  74.4324  -55.6365  -6.5189
 YXM  CBJ  C  CR16   0  -0.269  76.0132  -57.9445  -4.7606
 YXM  CBK  C  CR16   0  -0.231  75.7439  -59.1079  -4.0579
 YXM  CBL  C  CR16   0  -0.240  75.7164  -59.0924  -2.6694
 YXM  CBM  C  CR16   0  -0.229  75.9615  -57.9141  -1.9780
 YXM  CBN  C  CR16   0  -0.261  76.2307  -56.7445  -2.6718
 YXM  NAG  N  N      1   0.331  81.8712  -53.4203  -3.3446
 YXM  NAN  N  NH1    0  -0.625  83.1041  -58.5175  -6.4152
 YXM  OAI  O  OH1    0  -0.654  84.5208  -59.2502  -3.9506
 YXM  OAK  O  O      0  -0.379  80.8615  -53.5556  -2.6912
 YXM  OAL  O  O     -1  -0.373  82.2710  -52.3554  -3.7516
 YXM  OAO  O  OH1    0  -0.663  85.0964  -59.8072  -8.0486
 YXM  OAQ  O  O      0  -0.491  82.9604  -56.8089  -7.8935
 YXM  PAV  P  P      0   0.941  76.6992  -55.2677  -4.9596
 YXM  H1   H  HCR6   0   0.269  82.6146  -57.9296  -3.1294
 YXM  H2   H  HCR6   0   0.271  85.3782  -55.5516  -5.3789
 YXM  H3   H  HCR6   0   0.296  84.1083  -53.5343  -4.8241
 YXM  H4   H  HCR6   0   0.295  81.3447  -55.9247  -2.5554
 YXM  H5   H  HCH1   0   0.250  85.9194  -57.9047  -4.6684
 YXM  H6   H  HCH1   0   0.276  84.9083  -57.6176  -6.7889
 YXM  H7   H  HCH2   0   0.207  84.8082  -60.5873  -6.1445
 YXM  H8   H  HCH2   0   0.200  86.2908  -59.6521  -6.3511
 YXM  H9   H  HCH2   0   0.262  80.4956  -57.8615  -8.0915
 YXM  H10  H  HCH2   0   0.249  80.6061  -58.6162  -6.5072
 YXM  H11  H  HCH2   0   0.249  80.9129  -56.2961  -5.4992
 YXM  H12  H  HCH2   0   0.242  80.6010  -55.6116  -7.0815
 YXM  H13  H  HCH2   0   0.253  78.3307  -56.5748  -7.0965
 YXM  H14  H  HCH2   0   0.255  78.6579  -57.4428  -5.6056
 YXM  H15  H  HCH2   0   0.314  78.7367  -54.3798  -5.8410
 YXM  H16  H  HCH2   0   0.321  78.9860  -55.3114  -4.3731
 YXM  H17  H  HCR6   0   0.277  78.3509  -53.0903  -3.8463
 YXM  H18  H  HCR6   0   0.275  77.7625  -51.1469  -2.4803
 YXM  H19  H  HCR6   0   0.275  75.4206  -50.7775  -1.7784
 YXM  H20  H  HCR6   0   0.275  73.6576  -52.3752  -2.4588
 YXM  H21  H  HCR6   0   0.283  74.2218  -54.3246  -3.8332
 YXM  H22  H  HCR6   0   0.282  77.3021  -54.1354  -7.5705
 YXM  H23  H  HCR6   0   0.276  75.9559  -53.8608  -9.5938
 YXM  H24  H  HCR6   0   0.276  73.6321  -54.7051  -9.6715
 YXM  H25  H  HCR6   0   0.275  72.6619  -55.8400  -7.7004
 YXM  H26  H  HCR6   0   0.287  73.9944  -56.1373  -5.6647
 YXM  H27  H  HCR6   0   0.291  76.0320  -57.9698  -5.8429
 YXM  H28  H  HCR6   0   0.275  75.5540  -60.0260  -4.5971
 YXM  H29  H  HCR6   0   0.275  75.5019  -60.0024  -2.1245
 YXM  H30  H  HCR6   0   0.274  75.9411  -57.9017  -0.8967
 YXM  H31  H  HCR6   0   0.282  76.4208  -55.8306  -2.1237
 YXM  H32  H  HNH1   0   0.398  82.5798  -59.1839  -5.8696
 YXM  H33  H  HOH1   0   0.462  84.8527  -59.1246  -3.0552
 YXM  H34  H  HOH1   0   0.455  85.4074  -60.6732  -8.3264
 YXM  H36  H  H      0  -1.000   0.8133    1.0949  -1.0743
 YXM  CAP  C  C      0   0.538  82.4219  -57.6537  -7.1927

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
 YXM  CBG  CBH  aromatic  1.388  0.020  1.388
 YXM  CBG  CBF  aromatic  1.388  0.020  1.388
 YXM  CBH  CBI  aromatic  1.386  0.020  1.386
 YXM  CBF  CBE  aromatic  1.386  0.020  1.386
 YXM  OAO  CAM  single    1.407  0.020  1.407
 YXM  CBI  CAY  aromatic  1.394  0.020  1.394
 YXM  CBE  CAY  aromatic  1.394  0.020  1.394
 YXM  OAQ  CAP  double    1.223  0.020  1.223
 YXM  CAY  PAV  single    1.797  0.020  1.797
 YXM  CAM  CAJ  single    1.522  0.020  1.522
 YXM  CAP  NAN  single    1.348  0.020  1.348
 YXM  CAP  CAR  single    1.512  0.020  1.512
 YXM  CAJ  NAN  single    1.443  0.020  1.443
 YXM  CAJ  CAH  single    1.538  0.020  1.538
 YXM  CBJ  CBK  aromatic  1.386  0.020  1.386
 YXM  CBJ  CAX  aromatic  1.395  0.020  1.395
 YXM  CAS  CAR  single    1.529  0.020  1.529
 YXM  CAS  CAT  single    1.522  0.020  1.522
 YXM  CAC  CAD  aromatic  1.382  0.020  1.382
 YXM  CAC  CAB  aromatic  1.393  0.020  1.393
 YXM  CBK  CBL  aromatic  1.389  0.020  1.389
 YXM  PAV  CAU  single    1.809  0.020  1.809
 YXM  PAV  CAX  single    1.795  0.020  1.795
 YXM  PAV  CAW  single    1.796  0.020  1.796
 YXM  CAT  CAU  single    1.528  0.020  1.528
 YXM  CAD  CAE  aromatic  1.388  0.020  1.388
 YXM  CAH  CAB  single    1.513  0.020  1.513
 YXM  CAH  OAI  single    1.402  0.020  1.402
 YXM  CAX  CBN  aromatic  1.394  0.020  1.394
 YXM  CAB  CAA  aromatic  1.391  0.020  1.391
 YXM  OAL  NAG  single    1.208  0.020  1.208
 YXM  CAW  CAZ  aromatic  1.392  0.020  1.392
 YXM  CAW  CBD  aromatic  1.396  0.020  1.396
 YXM  CAE  NAG  single    1.453  0.020  1.453
 YXM  CAE  CAF  aromatic  1.386  0.020  1.386
 YXM  CAZ  CBA  aromatic  1.388  0.020  1.388
 YXM  CBL  CBM  aromatic  1.388  0.020  1.388
 YXM  CBD  CBC  aromatic  1.384  0.020  1.384
 YXM  NAG  OAK  double    1.210  0.020  1.210
 YXM  CAA  CAF  aromatic  1.384  0.020  1.384
 YXM  CBN  CBM  aromatic  1.386  0.020  1.386
 YXM  CBA  CBB  aromatic  1.387  0.020  1.387
 YXM  CBC  CBB  aromatic  1.390  0.020  1.390
 YXM  CAA  H1   single    0.929  0.020  1.085
 YXM  CAC  H2   single    0.929  0.020  1.085
 YXM  CAD  H3   single    0.929  0.020  1.085
 YXM  CAF  H4   single    0.929  0.020  1.085
 YXM  CAH  H5   single    0.939  0.020  1.096
 YXM  CAJ  H6   single    0.939  0.020  1.096
 YXM  CAM  H7   single    0.939  0.020  1.096
 YXM  CAM  H8   single    0.939  0.020  1.096
 YXM  CAR  H9   single    0.939  0.020  1.096
 YXM  CAR  H10  single    0.939  0.020  1.096
 YXM  CAS  H11  single    0.939  0.020  1.096
 YXM  CAS  H12  single    0.939  0.020  1.096
 YXM  CAT  H13  single    0.939  0.020  1.096
 YXM  CAT  H14  single    0.939  0.020  1.096
 YXM  CAU  H15  single    0.939  0.020  1.096
 YXM  CAU  H16  single    0.939  0.020  1.096
 YXM  CAZ  H17  single    0.929  0.020  1.085
 YXM  CBA  H18  single    0.929  0.020  1.085
 YXM  CBB  H19  single    0.929  0.020  1.085
 YXM  CBC  H20  single    0.929  0.020  1.085
 YXM  CBD  H21  single    0.929  0.020  1.085
 YXM  CBE  H22  single    0.929  0.020  1.085
 YXM  CBF  H23  single    0.929  0.020  1.085
 YXM  CBG  H24  single    0.929  0.020  1.085
 YXM  CBH  H25  single    0.929  0.020  1.085
 YXM  CBI  H26  single    0.929  0.020  1.085
 YXM  CBJ  H27  single    0.929  0.020  1.085
 YXM  CBK  H28  single    0.929  0.020  1.085
 YXM  CBL  H29  single    0.929  0.020  1.085
 YXM  CBM  H30  single    0.929  0.020  1.085
 YXM  CBN  H31  single    0.929  0.020  1.085
 YXM  NAN  H32  single    0.868  0.020  1.013
 YXM  OAI  H33  single    0.832  0.020  0.971
 YXM  OAO  H34  single    0.832  0.020  0.971
 YXM  PAV  H36  single    1.214  0.020  1.417

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
 YXM  H1   CAA  CAF  118.83  3.000
 YXM  H1   CAA  CAB  120.35  3.000
 YXM  CAF  CAA  CAB  120.82  3.000
 YXM  CAH  CAB  CAC  119.71  3.000
 YXM  CAH  CAB  CAA  121.31  3.000
 YXM  CAC  CAB  CAA  118.94  3.000
 YXM  H2   CAC  CAD  119.01  3.000
 YXM  H2   CAC  CAB  119.87  3.000
 YXM  CAD  CAC  CAB  121.12  3.000
 YXM  H3   CAD  CAE  121.31  3.000
 YXM  H3   CAD  CAC  119.98  3.000
 YXM  CAE  CAD  CAC  118.71  3.000
 YXM  NAG  CAE  CAF  119.26  3.000
 YXM  CAF  CAE  CAD  121.37  3.000
 YXM  NAG  CAE  CAD  119.37  3.000
 YXM  H4   CAF  CAE  121.21  3.000
 YXM  H4   CAF  CAA  119.75  3.000
 YXM  CAE  CAF  CAA  119.03  3.000
 YXM  H5   CAH  OAI  111.03  3.000
 YXM  H5   CAH  CAJ  106.87  3.000
 YXM  OAI  CAH  CAJ  108.07  3.000
 YXM  H5   CAH  CAB  108.29  3.000
 YXM  OAI  CAH  CAB  112.84  3.000
 YXM  CAJ  CAH  CAB  109.57  3.000
 YXM  H6   CAJ  NAN  107.21  3.000
 YXM  H6   CAJ  CAM  107.88  3.000
 YXM  NAN  CAJ  CAM  111.88  3.000
 YXM  H6   CAJ  CAH  106.91  3.000
 YXM  NAN  CAJ  CAH  111.11  3.000
 YXM  CAM  CAJ  CAH  111.59  3.000
 YXM  H8   CAM  H7   107.14  3.000
 YXM  H8   CAM  OAO  111.76  3.000
 YXM  H7   CAM  OAO  111.65  3.000
 YXM  H8   CAM  CAJ  108.41  3.000
 YXM  H7   CAM  CAJ  109.94  3.000
 YXM  OAO  CAM  CAJ  107.90  3.000
 YXM  H10  CAR  H9   107.17  3.000
 YXM  H10  CAR  CAS  109.90  3.000
 YXM  H9   CAR  CAS  110.12  3.000
 YXM  H10  CAR  CAP  111.55  3.000
 YXM  H9   CAR  CAP  109.11  3.000
 YXM  CAS  CAR  CAP  108.97  3.000
 YXM  H12  CAS  H11  106.59  3.000
 YXM  H12  CAS  CAT  109.64  3.000
 YXM  H11  CAS  CAT  108.81  3.000
 YXM  H12  CAS  CAR  109.66  3.000
 YXM  H11  CAS  CAR  109.17  3.000
 YXM  CAT  CAS  CAR  112.77  3.000
 YXM  H14  CAT  H13  106.97  3.000
 YXM  H14  CAT  CAU  109.66  3.000
 YXM  H13  CAT  CAU  110.75  3.000
 YXM  H14  CAT  CAS  109.57  3.000
 YXM  H13  CAT  CAS  110.12  3.000
 YXM  CAU  CAT  CAS  109.73  3.000
 YXM  H16  CAU  H15  106.86  3.000
 YXM  H16  CAU  PAV  106.20  3.000
 YXM  H15  CAU  PAV  108.39  3.000
 YXM  H16  CAU  CAT  110.10  3.000
 YXM  H15  CAU  CAT  111.35  3.000
 YXM  PAV  CAU  CAT  113.60  3.000
 YXM  PAV  CAW  CBD  118.37  3.000
 YXM  CBD  CAW  CAZ  120.30  3.000
 YXM  PAV  CAW  CAZ  121.32  3.000
 YXM  PAV  CAX  CBN  119.56  3.000
 YXM  CBN  CAX  CBJ  120.29  3.000
 YXM  PAV  CAX  CBJ  120.01  3.000
 YXM  PAV  CAY  CBI  120.33  3.000
 YXM  PAV  CAY  CBE  119.35  3.000
 YXM  CBI  CAY  CBE  120.16  3.000
 YXM  H17  CAZ  CBA  119.10  3.000
 YXM  H17  CAZ  CAW  121.30  3.000
 YXM  CBA  CAZ  CAW  119.60  3.000
 YXM  H18  CBA  CBB  120.32  3.000
 YXM  H18  CBA  CAZ  119.55  3.000
 YXM  CBB  CBA  CAZ  120.13  3.000
 YXM  H19  CBB  CBC  119.87  3.000
 YXM  H19  CBB  CBA  119.91  3.000
 YXM  CBC  CBB  CBA  120.22  3.000
 YXM  H20  CBC  CBD  119.66  3.000
 YXM  H20  CBC  CBB  120.28  3.000
 YXM  CBD  CBC  CBB  120.05  3.000
 YXM  H21  CBD  CBC  119.40  3.000
 YXM  H21  CBD  CAW  120.90  3.000
 YXM  CBC  CBD  CAW  119.70  3.000
 YXM  H22  CBE  CBF  119.05  3.000
 YXM  H22  CBE  CAY  121.22  3.000
 YXM  CBF  CBE  CAY  119.73  3.000
 YXM  H23  CBF  CBG  120.30  3.000
 YXM  H23  CBF  CBE  119.61  3.000
 YXM  CBG  CBF  CBE  120.09  3.000
 YXM  H24  CBG  CBH  119.89  3.000
 YXM  H24  CBG  CBF  119.91  3.000
 YXM  CBH  CBG  CBF  120.20  3.000
 YXM  H25  CBH  CBI  119.60  3.000
 YXM  H25  CBH  CBG  120.29  3.000
 YXM  CBI  CBH  CBG  120.12  3.000
 YXM  H26  CBI  CBH  119.35  3.000
 YXM  H26  CBI  CAY  120.96  3.000
 YXM  CBH  CBI  CAY  119.69  3.000
 YXM  H27  CBJ  CBK  119.38  3.000
 YXM  H27  CBJ  CAX  121.00  3.000
 YXM  CBK  CBJ  CAX  119.61  3.000
 YXM  H28  CBK  CBL  120.29  3.000
 YXM  H28  CBK  CBJ  119.61  3.000
 YXM  CBL  CBK  CBJ  120.10  3.000
 YXM  H29  CBL  CBM  119.87  3.000
 YXM  H29  CBL  CBK  119.87  3.000
 YXM  CBM  CBL  CBK  120.26  3.000
 YXM  H30  CBM  CBN  119.63  3.000
 YXM  H30  CBM  CBL  120.29  3.000
 YXM  CBN  CBM  CBL  120.08  3.000
 YXM  H31  CBN  CBM  119.54  3.000
 YXM  H31  CBN  CAX  120.81  3.000
 YXM  CBM  CBN  CAX  119.65  3.000
 YXM  OAL  NAG  OAK  123.82  3.000
 YXM  OAK  NAG  CAE  118.01  3.000
 YXM  OAL  NAG  CAE  118.17  3.000
 YXM  H32  NAN  CAP  118.20  3.000
 YXM  H32  NAN  CAJ  117.46  3.000
 YXM  CAP  NAN  CAJ  123.92  3.000
 YXM  H33  OAI  CAH  109.14  3.000
 YXM  H34  OAO  CAM  108.27  3.000
 YXM  H36  PAV  CAY   64.72  3.000
 YXM  H36  PAV  CAX  105.93  3.000
 YXM  CAY  PAV  CAX  109.69  3.000
 YXM  H36  PAV  CAW   48.37  3.000
 YXM  CAX  PAV  CAW  109.02  3.000
 YXM  CAY  PAV  CAW  108.85  3.000
 YXM  H36  PAV  CAU  143.83  3.000
 YXM  CAW  PAV  CAU  109.95  3.000
 YXM  CAX  PAV  CAU  109.10  3.000
 YXM  CAY  PAV  CAU  110.22  3.000
 YXM  OAQ  CAP  NAN  123.41  3.000
 YXM  NAN  CAP  CAR  115.21  3.000
 YXM  OAQ  CAP  CAR  121.30  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
 YXM  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 YXM  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 YXM  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 YXM  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 YXM  CONST_05  CAF  CAE  CAD  CAC     0.00   0.0  0
 YXM  CONST_06  CAF  CAA  CAB  CAC     0.00   0.0  0
 YXM  CONST_07  CBB  CBA  CAZ  CAW     0.00   0.0  0
 YXM  CONST_08  CBB  CBC  CBD  CAW     0.00   0.0  0
 YXM  CONST_09  CBL  CBK  CBJ  CAX     0.00   0.0  0
 YXM  CONST_10  CBL  CBM  CBN  CAX     0.00   0.0  0
 YXM  CONST_11  CBG  CBH  CBI  CAY     0.00   0.0  0
 YXM  CONST_12  CBG  CBF  CBE  CAY     0.00   0.0  0
 YXM  CONST_13  CBC  CBD  CAW  CAZ     0.00   0.0  0
 YXM  CONST_14  CBC  CBB  CBA  CAZ     0.00   0.0  0
 YXM  CONST_15  CBD  CAW  CAZ  CBA     0.00   0.0  0
 YXM  CONST_16  CBD  CBC  CBB  CBA     0.00   0.0  0
 YXM  CONST_17  CBH  CBG  CBF  CBE     0.00   0.0  0
 YXM  CONST_18  CBH  CBI  CAY  CBE     0.00   0.0  0
 YXM  CONST_19  CBI  CBH  CBG  CBF     0.00   0.0  0
 YXM  CONST_20  CBI  CAY  CBE  CBF     0.00   0.0  0
 YXM  CONST_21  CBM  CBL  CBK  CBJ     0.00   0.0  0
 YXM  CONST_22  CBM  CBN  CAX  CBJ     0.00   0.0  0
 YXM  CONST_23  CBN  CAX  CBJ  CBK     0.00   0.0  0
 YXM  CONST_24  CBN  CBM  CBL  CBK     0.00   0.0  0
 YXM  CONST_25  NAG  CAE  CAF  CAA   180.00   0.0  0
 YXM  CONST_26  NAG  CAE  CAD  CAC   180.00   0.0  0
 YXM  CONST_27  CAH  CAB  CAC  CAD   180.00   0.0  0
 YXM  CONST_28  CAH  CAB  CAA  CAF   180.00   0.0  0
 YXM  CONST_29  PAV  CAW  CAZ  CBA   180.00   0.0  0
 YXM  CONST_30  PAV  CAW  CBD  CBC   180.00   0.0  0
 YXM  CONST_31  PAV  CAY  CBE  CBF   180.00   0.0  0
 YXM  CONST_32  PAV  CAY  CBI  CBH   180.00   0.0  0
 YXM  CONST_33  PAV  CAX  CBJ  CBK   180.00   0.0  0
 YXM  CONST_34  PAV  CAX  CBN  CBM   180.00   0.0  0
 YXM  CONST_35  H2   CAC  CAB  CAA   180.00   0.0  0
 YXM  CONST_36  H3   CAD  CAC  CAB   180.00   0.0  0
 YXM  CONST_37  H4   CAF  CAA  CAB   180.00   0.0  0
 YXM  CONST_38  H1   CAA  CAB  CAC   180.00   0.0  0
 YXM  CONST_39  H18  CBA  CAZ  CAW   180.00   0.0  0
 YXM  CONST_40  H20  CBC  CBD  CAW   180.00   0.0  0
 YXM  CONST_41  H28  CBK  CBJ  CAX   180.00   0.0  0
 YXM  CONST_42  H30  CBM  CBN  CAX   180.00   0.0  0
 YXM  CONST_43  H25  CBH  CBI  CAY   180.00   0.0  0
 YXM  CONST_44  H23  CBF  CBE  CAY   180.00   0.0  0
 YXM  CONST_45  H21  CBD  CAW  CAZ   180.00   0.0  0
 YXM  CONST_46  H19  CBB  CBA  CAZ   180.00   0.0  0
 YXM  CONST_47  H17  CAZ  CBA  CBB   180.00   0.0  0
 YXM  CONST_48  H24  CBG  CBF  CBE   180.00   0.0  0
 YXM  CONST_49  H26  CBI  CAY  CBE   180.00   0.0  0
 YXM  CONST_50  H22  CBE  CBF  CBG   180.00   0.0  0
 YXM  CONST_51  H29  CBL  CBK  CBJ   180.00   0.0  0
 YXM  CONST_52  H31  CBN  CAX  CBJ   180.00   0.0  0
 YXM  CONST_53  H27  CBJ  CBK  CBL   180.00   0.0  0
 YXM  CONST_54  OAL  NAG  CAE  CAD     0.00   0.0  0
 YXM  CONST_55  OAK  NAG  CAE  CAD   180.00   0.0  0
 YXM  CONST_56  OAL  NAG  CAE  CAF   180.00   0.0  0
 YXM  CONST_57  OAK  NAG  CAE  CAF     0.00   0.0  0
 YXM  CONST_58  OAQ  CAP  NAN  CAJ     0.00   0.0  0
 YXM  CONST_59  CAR  CAP  NAN  CAJ   180.00   0.0  0
 YXM  CONST_60  H32  NAN  CAP  CAR     0.00   0.0  0
 YXM  Var_01    CBI  CAY  PAV  CAW   -85.00  30.0  3
 YXM  Var_02    CBJ  CAX  PAV  CAW   158.42  30.0  2
 YXM  Var_03    CAZ  CAW  PAV  CAX   120.09  30.0  2
 YXM  Var_04    CAY  PAV  CAU  CAT   -62.33  30.0  1
 YXM  Var_05    CAT  CAS  CAR  CAP  -173.87  30.0  1
 YXM  Var_06    CAU  CAT  CAS  CAR   172.04  30.0  3
 YXM  Var_07    OAQ  CAP  CAR  CAS   -64.39  30.0  2
 YXM  Var_08    PAV  CAU  CAT  CAS   179.22  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
 YXM  chir_01  CAH  CAJ  CAB  OAI  negativ
 YXM  chir_02  CAJ  NAN  CAH  CAM  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
 YXM  plan-1  CAA  0.020
 YXM  plan-1  CAB  0.020
 YXM  plan-1  CAC  0.020
 YXM  plan-1  CAD  0.020
 YXM  plan-1  CAE  0.020
 YXM  plan-1  CAF  0.020
 YXM  plan-1  CAH  0.020
 YXM  plan-1  NAG  0.020
 YXM  plan-1  H1   0.020
 YXM  plan-1  H2   0.020
 YXM  plan-1  H3   0.020
 YXM  plan-1  H4   0.020
 YXM  plan-2  CAW  0.020
 YXM  plan-2  CAZ  0.020
 YXM  plan-2  CBA  0.020
 YXM  plan-2  CBB  0.020
 YXM  plan-2  CBC  0.020
 YXM  plan-2  CBD  0.020
 YXM  plan-2  PAV  0.020
 YXM  plan-2  H17  0.020
 YXM  plan-2  H18  0.020
 YXM  plan-2  H19  0.020
 YXM  plan-2  H20  0.020
 YXM  plan-2  H21  0.020
 YXM  plan-3  CAY  0.020
 YXM  plan-3  CBE  0.020
 YXM  plan-3  CBF  0.020
 YXM  plan-3  CBG  0.020
 YXM  plan-3  CBH  0.020
 YXM  plan-3  CBI  0.020
 YXM  plan-3  PAV  0.020
 YXM  plan-3  H22  0.020
 YXM  plan-3  H23  0.020
 YXM  plan-3  H24  0.020
 YXM  plan-3  H25  0.020
 YXM  plan-3  H26  0.020
 YXM  plan-4  CAX  0.020
 YXM  plan-4  CBJ  0.020
 YXM  plan-4  CBK  0.020
 YXM  plan-4  CBL  0.020
 YXM  plan-4  CBM  0.020
 YXM  plan-4  CBN  0.020
 YXM  plan-4  PAV  0.020
 YXM  plan-4  H27  0.020
 YXM  plan-4  H28  0.020
 YXM  plan-4  H29  0.020
 YXM  plan-4  H30  0.020
 YXM  plan-4  H31  0.020
 YXM  plan-5  CAJ  0.020
 YXM  plan-5  CAR  0.020
 YXM  plan-5  NAN  0.020
 YXM  plan-5  OAQ  0.020
 YXM  plan-5  H32  0.020
 YXM  plan-5  CAP  0.020
 YXM  plan-6  CAE  0.020
 YXM  plan-6  NAG  0.020
 YXM  plan-6  OAK  0.020
 YXM  plan-6  OAL  0.020

