# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 11:45:42 2022
#   Inital geometry file: a 197 line input string
#   Ligand name: 5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F
#
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
 YOJ  YOJ  '5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid'  ligand  74  51  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YOJ
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
 YOJ  C10  C  CR5    0  -0.234  42.1263   7.0083   -9.7675
 YOJ  C13  C  CH1    0  -0.233  44.1488   9.1127   -7.9407
 YOJ  C15  C  CH2    0  -0.492  45.3815   9.8663   -7.5490
 YOJ  C17  C  C      0   0.301  42.8336   5.8775   -6.4770
 YOJ  C20  C  C      0   0.368  45.4168   5.7792   -3.9474
 YOJ  C26  C  CR5    0   0.262  41.0221   6.2264   -9.3482
 YOJ  C28  C  CR16   0  -0.298  39.8164   5.4293  -11.3821
 YOJ  N01  N  NC2    0  -0.887  41.8434  14.3143  -11.7700
 YOJ  O03  O  OS     0  -0.653  43.2642  14.2535   -9.7269
 YOJ  O04  O  OS     0  -0.641  40.7969  14.0208   -9.4231
 YOJ  C05  C  CR6    0  -0.443  42.0666  12.0192  -10.4896
 YOJ  C06  C  CR16   0  -0.209  41.0602  11.1912  -10.0036
 YOJ  C07  C  CR16   0  -0.274  41.1350   9.8235  -10.1893
 YOJ  C08  C  CR6    0   0.157  42.2145   9.2539  -10.8619
 YOJ  C09  C  CH2    0  -0.621  42.2993   7.7605  -11.0488
 YOJ  C11  C  CR5    0   0.465  42.9961   7.0106   -8.7001
 YOJ  C12  C  CH2    0  -0.539  44.2913   7.7426   -8.5751
 YOJ  C14  C  CH2    0  -0.485  44.4519   9.3475   -6.4930
 YOJ  N16  N  NR5    0  -0.443  42.3917   6.2528   -7.7382
 YOJ  N18  N  N      0  -0.417  44.0119   6.0794   -6.0150
 YOJ  C19  C  C      0   0.185  44.1252   5.6147   -4.7291
 YOJ  O21  O  OC    -1  -0.584  45.4123   5.2924   -2.8024
 YOJ  O22  O  O      0  -0.582  46.3360   6.3852   -4.5233
 YOJ  C23  C  C1     0  -0.540  42.9960   5.0359   -4.2412
 YOJ  S24  S  S2     0   0.236  41.7353   5.0744   -5.4080
 YOJ  N25  N  N      0  -0.303  41.2001   5.7820   -8.1234
 YOJ  C27  C  CR6    0   0.067  39.7859   5.9141  -10.0760
 YOJ  C29  C  CR16   0  -0.396  38.6381   5.1258  -12.0448
 YOJ  C30  C  CR6    0   0.516  37.4355   5.3103  -11.3929
 YOJ  F31  F  F      0  -0.302  36.3058   4.9863  -12.0393
 YOJ  C32  C  CR6    0  -0.120  37.3523   5.7959  -10.0933
 YOJ  C33  C  C      0   0.082  36.0656   5.9812   -9.3941
 YOJ  C34  C  C1     0  -0.291  35.9043   5.4889   -8.1011
 YOJ  C35  C  C1     0  -0.318  34.7247   5.6730   -7.3973
 YOJ  C36  C  C      0   0.395  33.6804   6.3565   -7.9992
 YOJ  O37  O  O2     0  -0.483  32.4931   6.6231   -7.3688
 YOJ  C38  C  CR5    0   0.464  32.1416   5.9113   -6.2921
 YOJ  N39  N  NR15   0  -0.448  32.0170   6.5011   -5.0940
 YOJ  N40  N  N      0  -0.097  31.6017   5.6346   -4.1837
 YOJ  N41  N  N      0  -0.310  31.4686   4.4960   -4.7667
 YOJ  C42  C  CR5    0  -0.075  31.7850   4.5981   -6.0797
 YOJ  C43  C  C      0   0.395  31.7183   3.4630   -7.0684
 YOJ  O44  O  OC    -1  -0.588  31.3748   2.3560   -6.6235
 YOJ  O45  O  O      0  -0.582  32.0158   3.7698   -8.2380
 YOJ  C46  C  C1     0  -0.318  33.8182   6.8677   -9.2813
 YOJ  C47  C  C1     0  -0.290  35.0023   6.6754   -9.9718
 YOJ  C48  C  CR16   0  -0.321  38.5542   6.0874   -9.4517
 YOJ  C49  C  CR16   0  -0.475  43.2156  10.0807  -11.3560
 YOJ  C50  C  CR6    0   0.653  43.1330  11.4439  -11.1640
 YOJ  F51  F  F      0  -0.289  44.1054  12.2158  -11.6461
 YOJ  H1   H  HCH1   0   0.260  43.3483   9.7154   -8.3560
 YOJ  H2   H  HCH2   0   0.241  46.3359   9.3666   -7.6660
 YOJ  H3   H  HCH2   0   0.246  45.4127  10.9314   -7.7401
 YOJ  H4   H  HCR6   0   0.274  40.7610   5.2602  -11.8826
 YOJ  H5   H  HNC2   0   0.417  40.9103  14.1807  -12.1476
 YOJ  H6   H  HNC2   0   0.419  42.1302  15.2851  -11.8563
 YOJ  H7   H  HCR6   0   0.291  40.2165  11.6178   -9.4793
 YOJ  H8   H  HCR6   0   0.268  40.3469   9.1933   -9.7968
 YOJ  H9   H  HCH2   0   0.290  41.5264   7.4593  -11.7590
 YOJ  H10  H  HCH2   0   0.282  43.2525   7.5042  -11.5159
 YOJ  H11  H  HCH2   0   0.273  45.0198   7.1496   -8.0225
 YOJ  H12  H  HCH2   0   0.264  44.6888   7.8614   -9.5866
 YOJ  H13  H  HCH2   0   0.242  43.8383  10.0591   -5.9549
 YOJ  H14  H  HCH2   0   0.251  44.7881   8.5067   -5.9023
 YOJ  H16  H  H      0   0.298  42.8408   4.5939   -3.2703
 YOJ  H17  H  HCR6   0   0.282  38.6536   4.7313  -13.0524
 YOJ  H18  H  H      0   0.264  36.7109   4.9414   -7.6295
 YOJ  H19  H  H      0   0.282  34.6361   5.2731   -6.3956
 YOJ  H20  H  HNR5   0   0.435  32.1850   7.4681   -4.8484
 YOJ  H22  H  H      0   0.272  33.0020   7.4126   -9.7382
 YOJ  H23  H  H      0   0.258  35.0985   7.0967  -10.9637
 YOJ  H24  H  HCR6   0   0.265  38.5228   6.4835   -8.4444
 YOJ  H25  H  HCR6   0   0.287  44.0691   9.6687  -11.8808
 YOJ  S02  S  S      0   1.370  41.9873  13.7669  -10.2199

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
 YOJ  F51  C50  single    1.332  0.020  1.332
 YOJ  F31  C30  single    1.341  0.020  1.341
 YOJ  C29  C30  aromatic  1.380  0.020  1.380
 YOJ  C29  C28  aromatic  1.386  0.020  1.386
 YOJ  C50  C49  aromatic  1.379  0.020  1.379
 YOJ  C50  C05  aromatic  1.387  0.020  1.387
 YOJ  C49  C08  aromatic  1.389  0.020  1.389
 YOJ  N01  S02  single    1.650  0.020  1.650
 YOJ  C30  C32  aromatic  1.390  0.020  1.390
 YOJ  C28  C27  aromatic  1.393  0.020  1.393
 YOJ  O03  S02  double    1.453  0.020  1.453
 YOJ  C05  S02  single    1.770  0.020  1.770
 YOJ  C05  C06  aromatic  1.391  0.020  1.391
 YOJ  C08  C09  single    1.507  0.020  1.507
 YOJ  C08  C07  aromatic  1.394  0.020  1.394
 YOJ  S02  O04  double    1.455  0.020  1.455
 YOJ  C09  C10  single    1.496  0.020  1.496
 YOJ  C32  C33  single    1.476  0.020  1.476
 YOJ  C32  C48  aromatic  1.393  0.020  1.393
 YOJ  C47  C33  aromatic  1.395  0.020  1.395
 YOJ  C47  C46  aromatic  1.384  0.020  1.384
 YOJ  C27  C48  aromatic  1.392  0.020  1.392
 YOJ  C27  C26  single    1.468  0.020  1.468
 YOJ  C33  C34  aromatic  1.393  0.020  1.393
 YOJ  C46  C36  aromatic  1.387  0.020  1.387
 YOJ  C06  C07  aromatic  1.382  0.020  1.382
 YOJ  C10  C26  aromatic  1.417  0.020  1.417
 YOJ  C10  C11  aromatic  1.377  0.020  1.377
 YOJ  C26  N25  aromatic  1.315  0.020  1.315
 YOJ  C11  C12  single    1.493  0.020  1.493
 YOJ  C11  N16  aromatic  1.366  0.020  1.366
 YOJ  C34  C35  aromatic  1.386  0.020  1.386
 YOJ  C36  O37  single    1.371  0.020  1.371
 YOJ  C36  C35  aromatic  1.386  0.020  1.386
 YOJ  N25  N16  aromatic  1.338  0.020  1.338
 YOJ  C12  C13  single    1.517  0.020  1.517
 YOJ  O37  C38  single    1.338  0.020  1.338
 YOJ  O45  C43  deloc     1.245  0.020  1.245
 YOJ  N16  C17  single    1.388  0.020  1.388
 YOJ  C17  N18  aromatic  1.282  0.020  1.282
 YOJ  C17  S24  aromatic  1.730  0.020  1.730
 YOJ  N18  C19  aromatic  1.372  0.020  1.372
 YOJ  C13  C15  single    1.497  0.020  1.497
 YOJ  C13  C14  single    1.498  0.020  1.498
 YOJ  C43  C42  single    1.507  0.020  1.507
 YOJ  C43  O44  deloc     1.241  0.020  1.241
 YOJ  C38  C42  aromatic  1.377  0.020  1.377
 YOJ  C38  N39  aromatic  1.341  0.020  1.341
 YOJ  O22  C20  deloc     1.243  0.020  1.243
 YOJ  C15  C14  single    1.500  0.020  1.500
 YOJ  C42  N41  aromatic  1.354  0.020  1.354
 YOJ  C19  C20  single    1.519  0.020  1.519
 YOJ  C19  C23  aromatic  1.359  0.020  1.359
 YOJ  N39  N40  aromatic  1.324  0.020  1.324
 YOJ  C20  O21  deloc     1.244  0.020  1.244
 YOJ  S24  C23  aromatic  1.718  0.020  1.718
 YOJ  N41  N40  aromatic  1.286  0.020  1.286
 YOJ  C13  H1   single    0.970  0.020  1.090
 YOJ  C15  H2   single    0.970  0.020  1.090
 YOJ  C15  H3   single    0.970  0.020  1.090
 YOJ  C28  H4   single    0.930  0.020  1.080
 YOJ  N01  H5   single    0.890  0.020  1.040
 YOJ  N01  H6   single    0.890  0.020  1.040
 YOJ  C06  H7   single    0.930  0.020  1.080
 YOJ  C07  H8   single    0.930  0.020  1.080
 YOJ  C09  H9   single    0.970  0.020  1.090
 YOJ  C09  H10  single    0.970  0.020  1.090
 YOJ  C12  H11  single    0.970  0.020  1.090
 YOJ  C12  H12  single    0.970  0.020  1.090
 YOJ  C14  H13  single    0.970  0.020  1.090
 YOJ  C14  H14  single    0.970  0.020  1.090
 YOJ  C23  H16  single    0.930  0.020  1.080
 YOJ  C29  H17  single    0.930  0.020  1.080
 YOJ  C34  H18  single    0.930  0.020  1.080
 YOJ  C35  H19  single    0.930  0.020  1.080
 YOJ  N39  H20  single    0.860  0.020  1.020
 YOJ  C46  H22  single    0.930  0.020  1.080
 YOJ  C47  H23  single    0.930  0.020  1.080
 YOJ  C48  H24  single    0.930  0.020  1.080
 YOJ  C49  H25  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
 YOJ  C11  C10  C09  126.16  3.000
 YOJ  C11  C10  C26  105.30  3.000
 YOJ  C09  C10  C26  128.41  3.000
 YOJ  H1   C13  C14  115.62  3.000
 YOJ  H1   C13  C12  114.28  3.000
 YOJ  C14  C13  C12  121.80  3.000
 YOJ  H1   C13  C15  115.35  3.000
 YOJ  C14  C13  C15   60.10  3.000
 YOJ  C12  C13  C15  119.14  3.000
 YOJ  H3   C15  H2   114.16  3.000
 YOJ  H3   C15  C14  118.86  3.000
 YOJ  H2   C15  C14  117.55  3.000
 YOJ  H3   C15  C13  118.22  3.000
 YOJ  H2   C15  C13  117.70  3.000
 YOJ  C14  C15  C13   59.97  3.000
 YOJ  S24  C17  N18  115.73  3.000
 YOJ  S24  C17  N16  118.99  3.000
 YOJ  N18  C17  N16  125.28  3.000
 YOJ  O22  C20  O21  128.32  3.000
 YOJ  O21  C20  C19  115.36  3.000
 YOJ  O22  C20  C19  116.32  3.000
 YOJ  C27  C26  N25  120.25  3.000
 YOJ  N25  C26  C10  110.90  3.000
 YOJ  C27  C26  C10  128.83  3.000
 YOJ  H4   C28  C29  119.13  3.000
 YOJ  H4   C28  C27  120.46  3.000
 YOJ  C29  C28  C27  120.39  3.000
 YOJ  H6   N01  H5   110.70  3.000
 YOJ  H6   N01  S02  111.85  3.000
 YOJ  H5   N01  S02  112.70  3.000
 YOJ  C50  C05  C06  118.64  3.000
 YOJ  C06  C05  S02  120.14  3.000
 YOJ  C50  C05  S02  121.21  3.000
 YOJ  H7   C06  C07  119.86  3.000
 YOJ  H7   C06  C05  119.94  3.000
 YOJ  C07  C06  C05  120.20  3.000
 YOJ  H8   C07  C08  120.06  3.000
 YOJ  H8   C07  C06  119.20  3.000
 YOJ  C08  C07  C06  120.74  3.000
 YOJ  C49  C08  C09  120.33  3.000
 YOJ  C09  C08  C07  120.55  3.000
 YOJ  C49  C08  C07  119.12  3.000
 YOJ  H10  C09  H9   105.95  3.000
 YOJ  H10  C09  C08  109.55  3.000
 YOJ  H9   C09  C08  108.30  3.000
 YOJ  H10  C09  C10  110.45  3.000
 YOJ  H9   C09  C10  109.66  3.000
 YOJ  C08  C09  C10  112.67  3.000
 YOJ  N16  C11  C12  126.66  3.000
 YOJ  N16  C11  C10  105.40  3.000
 YOJ  C12  C11  C10  127.86  3.000
 YOJ  H12  C12  H11  106.57  3.000
 YOJ  H12  C12  C11  106.93  3.000
 YOJ  H11  C12  C11  110.83  3.000
 YOJ  H12  C12  C13  108.84  3.000
 YOJ  H11  C12  C13  110.02  3.000
 YOJ  C11  C12  C13  113.36  3.000
 YOJ  H14  C14  H13  114.58  3.000
 YOJ  H14  C14  C15  117.45  3.000
 YOJ  H13  C14  C15  118.28  3.000
 YOJ  H14  C14  C13  117.98  3.000
 YOJ  H13  C14  C13  117.95  3.000
 YOJ  C15  C14  C13   59.93  3.000
 YOJ  N25  N16  C11  112.75  3.000
 YOJ  N25  N16  C17  116.75  3.000
 YOJ  C11  N16  C17  130.48  3.000
 YOJ  C19  N18  C17  111.12  3.000
 YOJ  C23  C19  N18  114.33  3.000
 YOJ  C23  C19  C20  124.60  3.000
 YOJ  N18  C19  C20  121.06  3.000
 YOJ  H16  C23  S24  121.01  3.000
 YOJ  H16  C23  C19  128.13  3.000
 YOJ  S24  C23  C19  110.86  3.000
 YOJ  C23  S24  C17   87.95  3.000
 YOJ  N16  N25  C26  105.65  3.000
 YOJ  C48  C27  C28  118.89  3.000
 YOJ  C48  C27  C26  119.76  3.000
 YOJ  C28  C27  C26  121.35  3.000
 YOJ  H17  C29  C30  120.07  3.000
 YOJ  H17  C29  C28  120.86  3.000
 YOJ  C30  C29  C28  119.06  3.000
 YOJ  C32  C30  F31  118.99  3.000
 YOJ  C32  C30  C29  122.72  3.000
 YOJ  F31  C30  C29  118.28  3.000
 YOJ  C48  C32  C33  120.51  3.000
 YOJ  C48  C32  C30  116.87  3.000
 YOJ  C33  C32  C30  122.61  3.000
 YOJ  C47  C33  C34  118.16  3.000
 YOJ  C34  C33  C32  119.75  3.000
 YOJ  C47  C33  C32  122.06  3.000
 YOJ  H18  C34  C35  118.69  3.000
 YOJ  H18  C34  C33  119.78  3.000
 YOJ  C35  C34  C33  121.53  3.000
 YOJ  H19  C35  C36  121.51  3.000
 YOJ  H19  C35  C34  119.38  3.000
 YOJ  C36  C35  C34  119.10  3.000
 YOJ  C46  C36  O37  116.07  3.000
 YOJ  O37  C36  C35  123.30  3.000
 YOJ  C46  C36  C35  120.56  3.000
 YOJ  C38  O37  C36  119.63  3.000
 YOJ  C42  C38  N39  104.92  3.000
 YOJ  N39  C38  O37  120.62  3.000
 YOJ  C42  C38  O37  134.39  3.000
 YOJ  H20  N39  N40  120.71  3.000
 YOJ  H20  N39  C38  128.45  3.000
 YOJ  N40  N39  C38  110.83  3.000
 YOJ  N41  N40  N39  107.47  3.000
 YOJ  C42  N41  N40  110.40  3.000
 YOJ  C43  C42  N41  124.68  3.000
 YOJ  N41  C42  C38  106.37  3.000
 YOJ  C43  C42  C38  128.94  3.000
 YOJ  O45  C43  O44  128.49  3.000
 YOJ  O44  C43  C42  116.67  3.000
 YOJ  O45  C43  C42  114.85  3.000
 YOJ  H22  C46  C47  120.29  3.000
 YOJ  H22  C46  C36  120.05  3.000
 YOJ  C47  C46  C36  119.66  3.000
 YOJ  H23  C47  C46  118.64  3.000
 YOJ  H23  C47  C33  120.37  3.000
 YOJ  C46  C47  C33  120.97  3.000
 YOJ  H24  C48  C32  118.68  3.000
 YOJ  H24  C48  C27  119.24  3.000
 YOJ  C32  C48  C27  122.06  3.000
 YOJ  H25  C49  C50  119.38  3.000
 YOJ  H25  C49  C08  120.91  3.000
 YOJ  C50  C49  C08  119.71  3.000
 YOJ  F51  C50  C49  118.60  3.000
 YOJ  C49  C50  C05  121.59  3.000
 YOJ  F51  C50  C05  119.80  3.000
 YOJ  C05  S02  O04  107.00  3.000
 YOJ  O04  S02  O03  118.35  3.000
 YOJ  C05  S02  O03  110.06  3.000
 YOJ  O04  S02  N01  112.66  3.000
 YOJ  C05  S02  N01  100.86  3.000
 YOJ  O03  S02  N01  106.52  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
 YOJ  CONST_03  N16  N25  C26  C10     0.00   0.0  0
 YOJ  CONST_04  N25  N16  C11  C10     0.00   0.0  0
 YOJ  CONST_05  C17  N16  C11  C10   180.00   0.0  0
 YOJ  CONST_06  C26  N25  N16  C17   180.00   0.0  0
 YOJ  CONST_07  C23  C19  N18  C17     0.00   0.0  0
 YOJ  CONST_08  C19  C23  S24  C17     0.00   0.0  0
 YOJ  CONST_09  C29  C28  C27  C26   180.00   0.0  0
 YOJ  CONST_10  C32  C48  C27  C26   180.00   0.0  0
 YOJ  CONST_11  N16  C11  C10  C26     0.00   0.0  0
 YOJ  CONST_12  C11  N16  N25  C26     0.00   0.0  0
 YOJ  CONST_13  C32  C30  C29  C28     0.00   0.0  0
 YOJ  CONST_14  C32  C48  C27  C28     0.00   0.0  0
 YOJ  CONST_16  C08  C49  C50  C05     0.00   0.0  0
 YOJ  CONST_17  C08  C07  C06  C05     0.00   0.0  0
 YOJ  CONST_18  C49  C50  C05  C06     0.00   0.0  0
 YOJ  CONST_19  C49  C08  C07  C06     0.00   0.0  0
 YOJ  CONST_20  C50  C49  C08  C07     0.00   0.0  0
 YOJ  CONST_21  C50  C05  C06  C07     0.00   0.0  0
 YOJ  CONST_22  C27  C26  C10  C11   180.00   0.0  0
 YOJ  CONST_23  N25  C26  C10  C11     0.00   0.0  0
 YOJ  CONST_24  N18  C17  N16  C11     0.00   0.0  0
 YOJ  CONST_25  S24  C17  N16  C11   180.00   0.0  0
 YOJ  CONST_26  C27  C26  N25  N16   180.00   0.0  0
 YOJ  CONST_27  C19  N18  C17  N16   180.00   0.0  0
 YOJ  CONST_28  C23  S24  C17  N16   180.00   0.0  0
 YOJ  CONST_29  N25  N16  C17  N18   180.00   0.0  0
 YOJ  CONST_30  C23  S24  C17  N18     0.00   0.0  0
 YOJ  CONST_31  S24  C23  C19  N18     0.00   0.0  0
 YOJ  CONST_32  S24  C17  N18  C19     0.00   0.0  0
 YOJ  CONST_33  N25  N16  C17  S24     0.00   0.0  0
 YOJ  CONST_35  C30  C29  C28  C27     0.00   0.0  0
 YOJ  CONST_36  C30  C32  C48  C27     0.00   0.0  0
 YOJ  CONST_37  C33  C32  C48  C27   180.00   0.0  0
 YOJ  CONST_38  C33  C32  C30  C29   180.00   0.0  0
 YOJ  CONST_39  C48  C32  C30  C29     0.00   0.0  0
 YOJ  CONST_40  C48  C27  C28  C29     0.00   0.0  0
 YOJ  CONST_43  C46  C47  C33  C32   180.00   0.0  0
 YOJ  CONST_44  C35  C34  C33  C32   180.00   0.0  0
 YOJ  CONST_45  C36  C46  C47  C33     0.00   0.0  0
 YOJ  CONST_46  C36  C35  C34  C33     0.00   0.0  0
 YOJ  CONST_48  C46  C47  C33  C34     0.00   0.0  0
 YOJ  CONST_49  C46  C36  C35  C34     0.00   0.0  0
 YOJ  CONST_50  C47  C33  C34  C35     0.00   0.0  0
 YOJ  CONST_51  C47  C46  C36  C35     0.00   0.0  0
 YOJ  CONST_52  N40  N41  C42  C38     0.00   0.0  0
 YOJ  CONST_53  N41  N40  N39  C38     0.00   0.0  0
 YOJ  CONST_54  N41  C42  C38  N39     0.00   0.0  0
 YOJ  CONST_55  C42  N41  N40  N39     0.00   0.0  0
 YOJ  CONST_56  C42  C38  N39  N40     0.00   0.0  0
 YOJ  CONST_58  C12  C11  N16  C17     0.00   0.0  0
 YOJ  CONST_59  C20  C19  N18  C17   180.00   0.0  0
 YOJ  CONST_60  S24  C23  C19  C20   180.00   0.0  0
 YOJ  CONST_61  C12  C11  C10  C26   180.00   0.0  0
 YOJ  CONST_62  F31  C30  C29  C28   180.00   0.0  0
 YOJ  CONST_63  C49  C50  C05  S02   180.00   0.0  0
 YOJ  CONST_64  C07  C06  C05  S02   180.00   0.0  0
 YOJ  CONST_65  F51  C50  C05  C06   180.00   0.0  0
 YOJ  CONST_66  C09  C08  C07  C06   180.00   0.0  0
 YOJ  CONST_67  F51  C50  C49  C08   180.00   0.0  0
 YOJ  CONST_68  C50  C49  C08  C09   180.00   0.0  0
 YOJ  CONST_69  C27  C26  C10  C09     0.00   0.0  0
 YOJ  CONST_70  N25  C26  C10  C09   180.00   0.0  0
 YOJ  CONST_71  N16  C11  C10  C09   180.00   0.0  0
 YOJ  CONST_72  N25  N16  C11  C12   180.00   0.0  0
 YOJ  CONST_73  C33  C32  C30  F31     0.00   0.0  0
 YOJ  CONST_74  C48  C32  C30  F31   180.00   0.0  0
 YOJ  CONST_75  O37  C36  C35  C34   180.00   0.0  0
 YOJ  CONST_76  C47  C46  C36  O37   180.00   0.0  0
 YOJ  CONST_77  N41  C42  C38  O37   180.00   0.0  0
 YOJ  CONST_78  N40  N39  C38  O37   180.00   0.0  0
 YOJ  CONST_79  C43  C42  C38  N39   180.00   0.0  0
 YOJ  CONST_80  C43  C42  N41  N40   180.00   0.0  0
 YOJ  CONST_81  H16  C23  S24  C17   180.00   0.0  0
 YOJ  CONST_82  H4   C28  C27  C26     0.00   0.0  0
 YOJ  CONST_83  H24  C48  C27  C26     0.00   0.0  0
 YOJ  CONST_84  H25  C49  C50  C05   180.00   0.0  0
 YOJ  CONST_85  H8   C07  C06  C05   180.00   0.0  0
 YOJ  CONST_86  H7   C06  C07  C08   180.00   0.0  0
 YOJ  CONST_87  H17  C29  C28  C27   180.00   0.0  0
 YOJ  CONST_88  H23  C47  C33  C32     0.00   0.0  0
 YOJ  CONST_89  H18  C34  C33  C32     0.00   0.0  0
 YOJ  CONST_90  H22  C46  C47  C33   180.00   0.0  0
 YOJ  CONST_91  H19  C35  C34  C33   180.00   0.0  0
 YOJ  CONST_92  H20  N39  N40  N41   180.00   0.0  0
 YOJ  Var_01    C49  C08  C09  C10   128.21  30.0  2
 YOJ  Var_02    C13  C12  C11  C10    91.83  30.0  2
 YOJ  Var_03    C11  C12  C13  C15   170.16  30.0  1
 YOJ  Var_04    C12  C13  C14  C15   107.72  30.0  1
 YOJ  Var_05    C08  C09  C10  C26   108.28  30.0  2
 YOJ  Var_06    C42  C38  O37  C36   -67.67  30.0  2
 YOJ  Var_07    C46  C36  O37  C38   163.56  30.0  2
 YOJ  Var_08    H13  C14  C15  C13  -107.67  30.0  1
 YOJ  Var_09    C50  C05  S02  N01    65.39  30.0  1
 YOJ  Var_10    O22  C20  C19  N18     1.95  30.0  2
 YOJ  Var_11    O45  C43  C42  C38    -0.80  30.0  2
 YOJ  Var_12    H5   N01  S02  C05    76.08  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
 YOJ  chir_01  C13  C12  C15  C14  both

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
 YOJ  plan-1  C20  0.020
 YOJ  plan-1  C19  0.020
 YOJ  plan-1  O21  0.020
 YOJ  plan-1  O22  0.020
 YOJ  plan-2  C10  0.020
 YOJ  plan-2  C17  0.020
 YOJ  plan-2  C26  0.020
 YOJ  plan-2  C09  0.020
 YOJ  plan-2  C11  0.020
 YOJ  plan-2  C12  0.020
 YOJ  plan-2  N16  0.020
 YOJ  plan-2  N25  0.020
 YOJ  plan-2  C27  0.020
 YOJ  plan-3  C17  0.020
 YOJ  plan-3  C20  0.020
 YOJ  plan-3  N16  0.020
 YOJ  plan-3  N18  0.020
 YOJ  plan-3  C19  0.020
 YOJ  plan-3  C23  0.020
 YOJ  plan-3  S24  0.020
 YOJ  plan-3  H16  0.020
 YOJ  plan-4  O37  0.020
 YOJ  plan-4  C38  0.020
 YOJ  plan-4  N39  0.020
 YOJ  plan-4  N40  0.020
 YOJ  plan-4  N41  0.020
 YOJ  plan-4  C42  0.020
 YOJ  plan-4  C43  0.020
 YOJ  plan-4  H20  0.020
 YOJ  plan-5  C26  0.020
 YOJ  plan-5  C28  0.020
 YOJ  plan-5  C27  0.020
 YOJ  plan-5  C29  0.020
 YOJ  plan-5  C30  0.020
 YOJ  plan-5  F31  0.020
 YOJ  plan-5  C32  0.020
 YOJ  plan-5  C33  0.020
 YOJ  plan-5  C48  0.020
 YOJ  plan-5  H4   0.020
 YOJ  plan-5  H17  0.020
 YOJ  plan-5  H24  0.020
 YOJ  plan-6  C32  0.020
 YOJ  plan-6  C33  0.020
 YOJ  plan-6  C34  0.020
 YOJ  plan-6  C35  0.020
 YOJ  plan-6  C36  0.020
 YOJ  plan-6  O37  0.020
 YOJ  plan-6  C46  0.020
 YOJ  plan-6  C47  0.020
 YOJ  plan-6  H18  0.020
 YOJ  plan-6  H19  0.020
 YOJ  plan-6  H22  0.020
 YOJ  plan-6  H23  0.020
 YOJ  plan-7  C05  0.020
 YOJ  plan-7  C06  0.020
 YOJ  plan-7  C07  0.020
 YOJ  plan-7  C08  0.020
 YOJ  plan-7  C09  0.020
 YOJ  plan-7  C49  0.020
 YOJ  plan-7  C50  0.020
 YOJ  plan-7  F51  0.020
 YOJ  plan-7  H7   0.020
 YOJ  plan-7  H8   0.020
 YOJ  plan-7  H25  0.020
 YOJ  plan-7  S02  0.020
 YOJ  plan-8  C42  0.020
 YOJ  plan-8  C43  0.020
 YOJ  plan-8  O44  0.020
 YOJ  plan-8  O45  0.020

