# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  8 06:57:39 2022
#   Inital geometry file: a 251 line input string
#   Ligand name: 2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1
#
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
 YAV  YAV  "2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid"  ligand  96  58  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YAV
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
 YAV  C10  C  CH2    0  -0.749   3.5418  17.4579   -5.2822
 YAV  C15  C  CR16   0  -0.418   2.3099  14.5639   -4.2231
 YAV  C17  C  CH3    0  -0.721   1.6841  12.6489   -2.7178
 YAV  C20  C  CR56   0   0.327   1.7990  14.4529   -6.5763
 YAV  C22  C  CR16   0  -0.300   4.0552  20.2605   -9.7924
 YAV  C24  C  CR16   0  -0.288   4.0726  21.0003  -12.0811
 YAV  C26  C  CH2    0  -0.330   3.6787  19.9212  -16.2488
 YAV  C03  C  CR6    0  -0.018   3.4461  19.8205  -12.4767
 YAV  C04  C  CR16   0  -0.322   3.1094  18.8684  -11.5231
 YAV  C05  C  CR6    0  -0.095   3.4235  19.0728  -10.1788
 YAV  C06  C  CSP    0   0.110   3.1071  18.0876   -9.2067
 YAV  C07  C  CSP    0   0.068   2.8488  17.2590   -8.3655
 YAV  C08  C  CR5    0   0.182   2.5757  16.3276   -7.3531
 YAV  C09  C  CR5    0   0.070   2.8513  16.3757   -6.0206
 YAV  C11  C  C      0   0.425   2.6125  18.3360   -4.3951
 YAV  C14  C  CR56   0   0.079   2.3462  15.1408   -5.4951
 YAV  C16  C  CR6    0   0.094   1.7396  13.3120   -4.0649
 YAV  C18  C  CR16   0  -0.302   1.1982  12.6517   -5.1853
 YAV  C19  C  CR16   0  -0.335   1.2150  13.2027   -6.4543
 YAV  C23  C  CR16   0  -0.231   4.3689  21.2160  -10.7420
 YAV  C27  C  CH2    0  -0.161   2.7781  21.0433  -16.7673
 YAV  C29  C  CH2    0  -0.183   3.5492  21.3540  -18.9832
 YAV  C30  C  CH2    0  -0.204   3.0492  21.3987  -20.4116
 YAV  C32  C  CH2    0  -0.152   2.3020  23.6415  -20.5235
 YAV  C33  C  CH2    0  -0.337   1.2557  24.4550  -21.2631
 YAV  C35  C  C      0   0.517   2.0452  24.5977  -23.5771
 YAV  C36  C  CR6    0  -0.018   1.8571  24.0910  -24.9737
 YAV  C37  C  CR16   0  -0.285   0.5997  23.8040  -25.5010
 YAV  C38  C  CR16   0  -0.233   0.4810  23.3417  -26.8045
 YAV  C39  C  CR16   0  -0.288   1.6068  23.1468  -27.5845
 YAV  C40  C  CR6    0  -0.096   2.8741  23.4341  -27.0654
 YAV  C41  C  CSP    0   0.118   4.0370  23.2187  -27.8511
 YAV  C42  C  CSP    0   0.062   5.0264  23.0189  -28.5161
 YAV  C43  C  CR5    0   0.179   6.1875  22.7830  -29.2670
 YAV  C44  C  CR5    0   0.070   7.4807  23.1376  -29.0326
 YAV  C45  C  CH2    0  -0.747   8.0185  23.9000  -27.8828
 YAV  C46  C  C      0   0.423   8.4267  25.3675  -28.2079
 YAV  C49  C  CR56   0   0.078   8.2160  22.6062  -30.1435
 YAV  C50  C  CR16   0  -0.418   9.5629  22.6135  -30.5150
 YAV  C51  C  CR6    0   0.094   9.9433  21.9848  -31.6890
 YAV  C52  C  CH3    0  -0.721  11.3809  21.9579  -32.1240
 YAV  C53  C  CR16   0  -0.302   8.9650  21.3607  -32.4878
 YAV  C54  C  CR16   0  -0.335   7.6243  21.3434  -32.1458
 YAV  C55  C  CR56   0   0.327   7.2814  21.9762  -30.9626
 YAV  C57  C  CR16   0  -0.336   2.9876  23.9232  -25.7628
 YAV  N25  N  NH1    0  -0.643   3.9079  20.0484  -14.8281
 YAV  N34  N  NH1    0  -0.629   1.1721  24.1301  -22.6696
 YAV  O01  O  O      0  -0.478   2.0810  18.8899  -14.1776
 YAV  O12  O  OC    -1  -0.608   3.1871  19.2671   -3.8021
 YAV  O13  O  O      0  -0.587   1.4073  18.0362   -4.3567
 YAV  O21  O  O      0  -0.467   1.9326  15.1708   -7.7101
 YAV  O28  O  O2     0  -0.481   2.5055  20.9318  -18.1390
 YAV  O31  O  O2     0  -0.479   1.9761  22.2774  -20.6335
 YAV  O47  O  OC    -1  -0.608   8.9908  25.9674  -27.2747
 YAV  O48  O  O      0  -0.587   8.1486  25.8047  -29.3374
 YAV  O56  O  O      0  -0.466   6.0446  22.0806  -30.4358
 YAV  O58  O  O      0  -0.478   2.9442  25.3799  -23.3035
 YAV  H1   H  HCH2   0   0.250   4.3128  17.0235   -4.6376
 YAV  H2   H  HCH2   0   0.247   4.0717  18.1092   -5.9827
 YAV  H3   H  HCR6   0   0.247   2.7295  15.0863   -3.3716
 YAV  H4   H  HCH3   0   0.242   2.2196  11.6982   -2.7217
 YAV  H5   H  HCH3   0   0.244   2.1279  13.2762   -1.9461
 YAV  H6   H  HCH3   0   0.243   0.6558  12.4347   -2.4224
 YAV  H7   H  HCR6   0   0.269   4.2924  20.4272   -8.7501
 YAV  H8   H  HCR6   0   0.268   4.3107  21.7714  -12.8028
 YAV  H9   H  HCH2   0   0.249   3.2283  18.9516  -16.4641
 YAV  H10  H  HCH2   0   0.259   4.6512  19.9443  -16.7405
 YAV  H11  H  HCR6   0   0.266   2.6112  17.9556  -11.8220
 YAV  H12  H  HCR6   0   0.251   0.7509  11.6743   -5.0488
 YAV  H13  H  HCR6   0   0.265   0.7938  12.6799   -7.3029
 YAV  H14  H  HCR6   0   0.271   4.8450  22.1386  -10.4384
 YAV  H15  H  HCH2   0   0.204   3.2338  22.0143  -16.5291
 YAV  H16  H  HCH2   0   0.234   1.8180  20.9979  -16.2484
 YAV  H17  H  HCH2   0   0.216   4.4077  20.6692  -18.9588
 YAV  H18  H  HCH2   0   0.210   3.9268  22.3377  -18.6690
 YAV  H19  H  HCH2   0   0.235   2.7017  20.4058  -20.7073
 YAV  H20  H  HCH2   0   0.208   3.9042  21.6500  -21.0546
 YAV  H21  H  HCH2   0   0.209   3.2941  23.8442  -20.9473
 YAV  H22  H  HCH2   0   0.216   2.3257  23.9734  -19.4772
 YAV  H23  H  HCH2   0   0.254   1.4818  25.5144  -21.1439
 YAV  H24  H  HCH2   0   0.260   0.2707  24.2871  -20.8267
 YAV  H25  H  HCR6   0   0.270  -0.2957  23.9591  -24.9124
 YAV  H26  H  HCR6   0   0.270  -0.4981  23.1321  -27.2137
 YAV  H27  H  HCR6   0   0.268   1.5128  22.7757  -28.5963
 YAV  H28  H  HCH2   0   0.246   8.8904  23.3805  -27.4743
 YAV  H29  H  HCH2   0   0.250   7.2813  23.9253  -27.0745
 YAV  H30  H  HCR6   0   0.247  10.3027  23.0996  -29.8900
 YAV  H31  H  HCH3   0   0.243  11.7530  20.9349  -32.1993
 YAV  H32  H  HCH3   0   0.243  11.5089  22.4170  -33.1055
 YAV  H33  H  HCH3   0   0.244  12.0198  22.4915  -31.4216
 YAV  H34  H  HCR6   0   0.251   9.2737  20.8754  -33.4062
 YAV  H35  H  HCR6   0   0.265   6.8870  20.8600  -32.7731
 YAV  H36  H  HCR6   0   0.266   3.9667  24.1533  -25.3635
 YAV  H37  H  HNH1   0   0.411   4.7464  20.5215  -14.5336
 YAV  H38  H  HNH1   0   0.407   0.5671  23.3678  -22.9274
 YAV  C02  C  C      0   0.520   3.0745  19.5470  -13.9016

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
 YAV  C52  C51  single    1.502  0.020  1.502
 YAV  C51  C50  aromatic  1.385  0.020  1.385
 YAV  C51  C53  aromatic  1.409  0.020  1.409
 YAV  O48  C46  deloc     1.243  0.020  1.243
 YAV  O47  C46  deloc     1.245  0.020  1.245
 YAV  C50  C49  aromatic  1.397  0.020  1.397
 YAV  C53  C54  aromatic  1.384  0.020  1.384
 YAV  C46  C45  single    1.558  0.020  1.558
 YAV  C49  C55  aromatic  1.393  0.020  1.393
 YAV  C49  C44  aromatic  1.434  0.020  1.434
 YAV  C54  C55  aromatic  1.385  0.020  1.385
 YAV  C55  O56  aromatic  1.348  0.020  1.348
 YAV  C45  C44  single    1.481  0.020  1.481
 YAV  C44  C43  aromatic  1.361  0.020  1.361
 YAV  O56  C43  aromatic  1.371  0.020  1.371
 YAV  C43  C42  single    1.403  0.020  1.403
 YAV  C42  C41  triple    1.209  0.020  1.209
 YAV  C41  C40  single    1.420  0.020  1.420
 YAV  C39  C40  aromatic  1.399  0.020  1.399
 YAV  C39  C38  aromatic  1.383  0.020  1.383
 YAV  C40  C57  aromatic  1.396  0.020  1.396
 YAV  C38  C37  aromatic  1.388  0.020  1.388
 YAV  C57  C36  aromatic  1.389  0.020  1.389
 YAV  C37  C36  aromatic  1.393  0.020  1.393
 YAV  C36  C35  single    1.498  0.020  1.498
 YAV  O58  C35  double    1.223  0.020  1.223
 YAV  C35  N34  single    1.343  0.020  1.343
 YAV  N34  C33  single    1.446  0.020  1.446
 YAV  C33  C32  single    1.518  0.020  1.518
 YAV  O31  C32  single    1.407  0.020  1.407
 YAV  O31  C30  single    1.405  0.020  1.405
 YAV  C30  C29  single    1.514  0.020  1.514
 YAV  O28  C29  single    1.407  0.020  1.407
 YAV  O28  C27  single    1.403  0.020  1.403
 YAV  C27  C26  single    1.529  0.020  1.529
 YAV  C26  N25  single    1.445  0.020  1.445
 YAV  N25  C02  single    1.343  0.020  1.343
 YAV  O01  C02  double    1.223  0.020  1.223
 YAV  C02  C03  single    1.498  0.020  1.498
 YAV  C03  C24  aromatic  1.393  0.020  1.393
 YAV  C03  C04  aromatic  1.389  0.020  1.389
 YAV  C24  C23  aromatic  1.388  0.020  1.388
 YAV  C04  C05  aromatic  1.396  0.020  1.396
 YAV  C23  C22  aromatic  1.383  0.020  1.383
 YAV  C05  C22  aromatic  1.400  0.020  1.400
 YAV  C05  C06  single    1.420  0.020  1.420
 YAV  C06  C07  triple    1.209  0.020  1.209
 YAV  C07  C08  single    1.403  0.020  1.403
 YAV  O21  C08  aromatic  1.371  0.020  1.371
 YAV  O21  C20  aromatic  1.349  0.020  1.349
 YAV  C08  C09  aromatic  1.362  0.020  1.362
 YAV  O13  C11  deloc     1.242  0.020  1.242
 YAV  C20  C19  aromatic  1.385  0.020  1.385
 YAV  C20  C14  aromatic  1.393  0.020  1.393
 YAV  C09  C10  single    1.481  0.020  1.481
 YAV  C09  C14  aromatic  1.434  0.020  1.434
 YAV  C19  C18  aromatic  1.384  0.020  1.384
 YAV  C11  C10  single    1.556  0.020  1.556
 YAV  C11  O12  deloc     1.245  0.020  1.245
 YAV  C14  C15  aromatic  1.397  0.020  1.397
 YAV  C18  C16  aromatic  1.409  0.020  1.409
 YAV  C15  C16  aromatic  1.385  0.020  1.385
 YAV  C16  C17  single    1.502  0.020  1.502
 YAV  C10  H1   single    0.970  0.020  1.090
 YAV  C10  H2   single    0.970  0.020  1.090
 YAV  C15  H3   single    0.930  0.020  1.080
 YAV  C17  H4   single    0.970  0.020  1.090
 YAV  C17  H5   single    0.970  0.020  1.090
 YAV  C17  H6   single    0.970  0.020  1.090
 YAV  C22  H7   single    0.930  0.020  1.080
 YAV  C24  H8   single    0.930  0.020  1.080
 YAV  C26  H9   single    0.970  0.020  1.090
 YAV  C26  H10  single    0.970  0.020  1.090
 YAV  C04  H11  single    0.930  0.020  1.080
 YAV  C18  H12  single    0.930  0.020  1.080
 YAV  C19  H13  single    0.930  0.020  1.080
 YAV  C23  H14  single    0.930  0.020  1.080
 YAV  C27  H15  single    0.970  0.020  1.090
 YAV  C27  H16  single    0.970  0.020  1.090
 YAV  C29  H17  single    0.970  0.020  1.090
 YAV  C29  H18  single    0.970  0.020  1.090
 YAV  C30  H19  single    0.970  0.020  1.090
 YAV  C30  H20  single    0.970  0.020  1.090
 YAV  C32  H21  single    0.970  0.020  1.090
 YAV  C32  H22  single    0.970  0.020  1.090
 YAV  C33  H23  single    0.970  0.020  1.090
 YAV  C33  H24  single    0.970  0.020  1.090
 YAV  C37  H25  single    0.930  0.020  1.080
 YAV  C38  H26  single    0.930  0.020  1.080
 YAV  C39  H27  single    0.930  0.020  1.080
 YAV  C45  H28  single    0.970  0.020  1.090
 YAV  C45  H29  single    0.970  0.020  1.090
 YAV  C50  H30  single    0.930  0.020  1.080
 YAV  C52  H31  single    0.970  0.020  1.090
 YAV  C52  H32  single    0.970  0.020  1.090
 YAV  C52  H33  single    0.970  0.020  1.090
 YAV  C53  H34  single    0.930  0.020  1.080
 YAV  C54  H35  single    0.930  0.020  1.080
 YAV  C57  H36  single    0.930  0.020  1.080
 YAV  N25  H37  single    0.860  0.020  1.020
 YAV  N34  H38  single    0.860  0.020  1.020

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
 YAV  H2   C10  H1   105.80  3.000
 YAV  H2   C10  C11  108.57  3.000
 YAV  H1   C10  C11  107.99  3.000
 YAV  H2   C10  C09  109.98  3.000
 YAV  H1   C10  C09  109.39  3.000
 YAV  C11  C10  C09  114.72  3.000
 YAV  H3   C15  C16  120.37  3.000
 YAV  H3   C15  C14  120.42  3.000
 YAV  C16  C15  C14  119.21  3.000
 YAV  H6   C17  H5   107.77  3.000
 YAV  H6   C17  H4   107.00  3.000
 YAV  H5   C17  H4   107.72  3.000
 YAV  H6   C17  C16  111.36  3.000
 YAV  H5   C17  C16  111.47  3.000
 YAV  H4   C17  C16  111.30  3.000
 YAV  O21  C20  C19  126.61  3.000
 YAV  C19  C20  C14  122.87  3.000
 YAV  O21  C20  C14  110.52  3.000
 YAV  H7   C22  C23  120.35  3.000
 YAV  H7   C22  C05  119.71  3.000
 YAV  C23  C22  C05  119.94  3.000
 YAV  H8   C24  C23  119.03  3.000
 YAV  H8   C24  C03  120.85  3.000
 YAV  C23  C24  C03  120.10  3.000
 YAV  H10  C26  H9   107.35  3.000
 YAV  H10  C26  N25  107.47  3.000
 YAV  H9   C26  N25  109.75  3.000
 YAV  H10  C26  C27  110.91  3.000
 YAV  H9   C26  C27  110.01  3.000
 YAV  N25  C26  C27  111.24  3.000
 YAV  C04  C03  C02  117.89  3.000
 YAV  C04  C03  C24  119.64  3.000
 YAV  C02  C03  C24  122.44  3.000
 YAV  H11  C04  C05  119.57  3.000
 YAV  H11  C04  C03  120.01  3.000
 YAV  C05  C04  C03  120.42  3.000
 YAV  C06  C05  C04  120.51  3.000
 YAV  C06  C05  C22  120.03  3.000
 YAV  C04  C05  C22  119.46  3.000
 YAV  C07  C06  C05  180.00  3.000
 YAV  C08  C07  C06  180.00  3.000
 YAV  O21  C08  C09  112.31  3.000
 YAV  C09  C08  C07  130.05  3.000
 YAV  O21  C08  C07  117.64  3.000
 YAV  C14  C09  C08  104.88  3.000
 YAV  C14  C09  C10  127.65  3.000
 YAV  C08  C09  C10  127.46  3.000
 YAV  O13  C11  O12  127.85  3.000
 YAV  O12  C11  C10  114.71  3.000
 YAV  O13  C11  C10  117.44  3.000
 YAV  C09  C14  C20  106.21  3.000
 YAV  C09  C14  C15  134.29  3.000
 YAV  C20  C14  C15  119.50  3.000
 YAV  C18  C16  C17  119.48  3.000
 YAV  C17  C16  C15  121.11  3.000
 YAV  C18  C16  C15  119.42  3.000
 YAV  H12  C18  C19  118.67  3.000
 YAV  H12  C18  C16  118.77  3.000
 YAV  C19  C18  C16  122.56  3.000
 YAV  H13  C19  C18  121.48  3.000
 YAV  H13  C19  C20  122.07  3.000
 YAV  C18  C19  C20  116.45  3.000
 YAV  H14  C23  C24  119.82  3.000
 YAV  H14  C23  C22  119.76  3.000
 YAV  C24  C23  C22  120.43  3.000
 YAV  H16  C27  H15  107.35  3.000
 YAV  H16  C27  O28  106.88  3.000
 YAV  H15  C27  O28  111.27  3.000
 YAV  H16  C27  C26  109.03  3.000
 YAV  H15  C27  C26  109.31  3.000
 YAV  O28  C27  C26  112.80  3.000
 YAV  H18  C29  H17  106.45  3.000
 YAV  H18  C29  O28  110.59  3.000
 YAV  H17  C29  O28  112.29  3.000
 YAV  H18  C29  C30  110.90  3.000
 YAV  H17  C29  C30  107.30  3.000
 YAV  O28  C29  C30  109.26  3.000
 YAV  H20  C30  H19  107.27  3.000
 YAV  H20  C30  O31  111.03  3.000
 YAV  H19  C30  O31  106.42  3.000
 YAV  H20  C30  C29  107.57  3.000
 YAV  H19  C30  C29  109.49  3.000
 YAV  O31  C30  C29  114.82  3.000
 YAV  H22  C32  H21  107.02  3.000
 YAV  H22  C32  O31  111.88  3.000
 YAV  H21  C32  O31  110.99  3.000
 YAV  H22  C32  C33  108.50  3.000
 YAV  H21  C32  C33  109.63  3.000
 YAV  O31  C32  C33  108.77  3.000
 YAV  H24  C33  H23  107.06  3.000
 YAV  H24  C33  N34  107.61  3.000
 YAV  H23  C33  N34  109.69  3.000
 YAV  H24  C33  C32  110.19  3.000
 YAV  H23  C33  C32  108.94  3.000
 YAV  N34  C33  C32  113.17  3.000
 YAV  O58  C35  N34  123.33  3.000
 YAV  N34  C35  C36  115.50  3.000
 YAV  O58  C35  C36  121.16  3.000
 YAV  C57  C36  C37  119.65  3.000
 YAV  C37  C36  C35  122.41  3.000
 YAV  C57  C36  C35  117.94  3.000
 YAV  H25  C37  C38  119.17  3.000
 YAV  H25  C37  C36  120.74  3.000
 YAV  C38  C37  C36  120.08  3.000
 YAV  H26  C38  C39  119.74  3.000
 YAV  H26  C38  C37  119.82  3.000
 YAV  C39  C38  C37  120.44  3.000
 YAV  H27  C39  C40  119.75  3.000
 YAV  H27  C39  C38  120.32  3.000
 YAV  C40  C39  C38  119.93  3.000
 YAV  C57  C40  C41  120.19  3.000
 YAV  C57  C40  C39  119.46  3.000
 YAV  C41  C40  C39  120.35  3.000
 YAV  C42  C41  C40  180.00  3.000
 YAV  C43  C42  C41  180.00  3.000
 YAV  O56  C43  C44  112.29  3.000
 YAV  O56  C43  C42  117.14  3.000
 YAV  C44  C43  C42  130.57  3.000
 YAV  C49  C44  C45  127.30  3.000
 YAV  C45  C44  C43  127.80  3.000
 YAV  C49  C44  C43  104.90  3.000
 YAV  H29  C45  H28  105.79  3.000
 YAV  H29  C45  C46  108.00  3.000
 YAV  H28  C45  C46  108.45  3.000
 YAV  H29  C45  C44  109.92  3.000
 YAV  H28  C45  C44  109.56  3.000
 YAV  C46  C45  C44  114.72  3.000
 YAV  O48  C46  O47  127.84  3.000
 YAV  O47  C46  C45  114.61  3.000
 YAV  O48  C46  C45  117.55  3.000
 YAV  C55  C49  C50  119.51  3.000
 YAV  C55  C49  C44  106.20  3.000
 YAV  C50  C49  C44  134.29  3.000
 YAV  H30  C50  C51  120.33  3.000
 YAV  H30  C50  C49  120.47  3.000
 YAV  C51  C50  C49  119.20  3.000
 YAV  C53  C51  C52  119.50  3.000
 YAV  C53  C51  C50  119.41  3.000
 YAV  C52  C51  C50  121.09  3.000
 YAV  H33  C52  H32  107.77  3.000
 YAV  H33  C52  H31  107.69  3.000
 YAV  H32  C52  H31  107.00  3.000
 YAV  H33  C52  C51  111.46  3.000
 YAV  H32  C52  C51  111.42  3.000
 YAV  H31  C52  C51  111.29  3.000
 YAV  H34  C53  C54  118.68  3.000
 YAV  H34  C53  C51  118.76  3.000
 YAV  C54  C53  C51  122.56  3.000
 YAV  H35  C54  C55  122.05  3.000
 YAV  H35  C54  C53  121.50  3.000
 YAV  C55  C54  C53  116.44  3.000
 YAV  O56  C55  C54  126.60  3.000
 YAV  O56  C55  C49  110.52  3.000
 YAV  C54  C55  C49  122.88  3.000
 YAV  H36  C57  C40  119.50  3.000
 YAV  H36  C57  C36  120.08  3.000
 YAV  C40  C57  C36  120.42  3.000
 YAV  H37  N25  C02  119.37  3.000
 YAV  H37  N25  C26  117.46  3.000
 YAV  C02  N25  C26  123.16  3.000
 YAV  H38  N34  C35  118.76  3.000
 YAV  H38  N34  C33  117.00  3.000
 YAV  C35  N34  C33  122.77  3.000
 YAV  C08  O21  C20  106.07  3.000
 YAV  C29  O28  C27  114.74  3.000
 YAV  C32  O31  C30  114.66  3.000
 YAV  C55  O56  C43  106.09  3.000
 YAV  O01  C02  N25  123.31  3.000
 YAV  O01  C02  C03  120.96  3.000
 YAV  N25  C02  C03  115.73  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
 YAV  CONST_01   O21  C20  C14  C15   180.00   0.0  0
 YAV  CONST_02   C19  C20  C14  C15     0.00   0.0  0
 YAV  CONST_03   C08  C09  C14  C15   180.00   0.0  0
 YAV  CONST_04   C19  C18  C16  C15     0.00   0.0  0
 YAV  CONST_05   C09  C08  O21  C20     0.00   0.0  0
 YAV  CONST_06   C16  C18  C19  C20     0.00   0.0  0
 YAV  CONST_07   C08  C09  C14  C20     0.00   0.0  0
 YAV  CONST_08   C16  C15  C14  C20     0.00   0.0  0
 YAV  CONST_09   C03  C24  C23  C22     0.00   0.0  0
 YAV  CONST_10   C03  C04  C05  C22     0.00   0.0  0
 YAV  CONST_11   C05  C04  C03  C24     0.00   0.0  0
 YAV  CONST_12   C05  C22  C23  C24     0.00   0.0  0
 YAV  CONST_13   C23  C24  C03  C04     0.00   0.0  0
 YAV  CONST_14   C23  C22  C05  C04     0.00   0.0  0
 YAV  CONST_15   C19  C20  O21  C08   180.00   0.0  0
 YAV  CONST_16   C14  C20  O21  C08     0.00   0.0  0
 YAV  CONST_17   O21  C20  C14  C09     0.00   0.0  0
 YAV  CONST_18   C19  C20  C14  C09   180.00   0.0  0
 YAV  CONST_19   C16  C15  C14  C09   180.00   0.0  0
 YAV  CONST_20   C18  C19  C20  C14     0.00   0.0  0
 YAV  CONST_21   O21  C08  C09  C14     0.00   0.0  0
 YAV  CONST_22   C18  C16  C15  C14     0.00   0.0  0
 YAV  CONST_23   O21  C20  C19  C18   180.00   0.0  0
 YAV  CONST_24   C39  C40  C57  C36     0.00   0.0  0
 YAV  CONST_25   C39  C38  C37  C36     0.00   0.0  0
 YAV  CONST_26   C40  C39  C38  C37     0.00   0.0  0
 YAV  CONST_27   C40  C57  C36  C37     0.00   0.0  0
 YAV  CONST_28   C57  C40  C39  C38     0.00   0.0  0
 YAV  CONST_29   C57  C36  C37  C38     0.00   0.0  0
 YAV  CONST_30   C50  C49  C44  C43   180.00   0.0  0
 YAV  CONST_31   C55  C49  C44  C43     0.00   0.0  0
 YAV  CONST_32   C49  C55  O56  C43     0.00   0.0  0
 YAV  CONST_33   C54  C55  O56  C43   180.00   0.0  0
 YAV  CONST_34   C51  C50  C49  C44   180.00   0.0  0
 YAV  CONST_35   C54  C55  C49  C44   180.00   0.0  0
 YAV  CONST_36   O56  C55  C49  C44     0.00   0.0  0
 YAV  CONST_37   C55  O56  C43  C44     0.00   0.0  0
 YAV  CONST_38   C53  C51  C50  C49     0.00   0.0  0
 YAV  CONST_39   C53  C54  C55  C49     0.00   0.0  0
 YAV  CONST_40   O56  C43  C44  C49     0.00   0.0  0
 YAV  CONST_41   C54  C53  C51  C50     0.00   0.0  0
 YAV  CONST_42   C54  C55  C49  C50     0.00   0.0  0
 YAV  CONST_43   O56  C55  C49  C50   180.00   0.0  0
 YAV  CONST_44   C55  C49  C50  C51     0.00   0.0  0
 YAV  CONST_45   C55  C54  C53  C51     0.00   0.0  0
 YAV  CONST_46   O56  C55  C54  C53   180.00   0.0  0
 YAV  CONST_47   O21  C08  C09  C10   180.00   0.0  0
 YAV  CONST_48   C20  C14  C09  C10   180.00   0.0  0
 YAV  CONST_49   C15  C14  C09  C10     0.00   0.0  0
 YAV  CONST_50   C19  C18  C16  C17   180.00   0.0  0
 YAV  CONST_51   C14  C15  C16  C17   180.00   0.0  0
 YAV  CONST_52   C07  C08  O21  C20   180.00   0.0  0
 YAV  CONST_53   C23  C24  C03  C02   180.00   0.0  0
 YAV  CONST_54   C05  C04  C03  C02   180.00   0.0  0
 YAV  CONST_55   C06  C05  C04  C03   180.00   0.0  0
 YAV  CONST_56   C23  C22  C05  C06   180.00   0.0  0
 YAV  CONST_57   C14  C09  C08  C07   180.00   0.0  0
 YAV  CONST_58   C40  C57  C36  C35   180.00   0.0  0
 YAV  CONST_59   C38  C37  C36  C35   180.00   0.0  0
 YAV  CONST_60   C41  C40  C57  C36   180.00   0.0  0
 YAV  CONST_61   C41  C40  C39  C38   180.00   0.0  0
 YAV  CONST_62   C49  C44  C43  C42   180.00   0.0  0
 YAV  CONST_63   C55  O56  C43  C42   180.00   0.0  0
 YAV  CONST_64   C50  C49  C44  C45     0.00   0.0  0
 YAV  CONST_65   C55  C49  C44  C45   180.00   0.0  0
 YAV  CONST_66   O56  C43  C44  C45   180.00   0.0  0
 YAV  CONST_67   C52  C51  C50  C49   180.00   0.0  0
 YAV  CONST_68   C54  C53  C51  C52   180.00   0.0  0
 YAV  CONST_69   H12  C18  C16  C15   180.00   0.0  0
 YAV  CONST_70   H12  C18  C19  C20   180.00   0.0  0
 YAV  CONST_71   H3   C15  C14  C20   180.00   0.0  0
 YAV  CONST_72   H8   C24  C23  C22   180.00   0.0  0
 YAV  CONST_73   H11  C04  C05  C22   180.00   0.0  0
 YAV  CONST_74   H11  C04  C03  C24   180.00   0.0  0
 YAV  CONST_75   H7   C22  C23  C24   180.00   0.0  0
 YAV  CONST_76   H14  C23  C24  C03   180.00   0.0  0
 YAV  CONST_77   H8   C24  C03  C04   180.00   0.0  0
 YAV  CONST_78   H7   C22  C05  C04   180.00   0.0  0
 YAV  CONST_79   H14  C23  C22  C05   180.00   0.0  0
 YAV  CONST_80   H3   C15  C14  C09     0.00   0.0  0
 YAV  CONST_81   H13  C19  C20  C14   180.00   0.0  0
 YAV  CONST_82   H13  C19  C18  C16   180.00   0.0  0
 YAV  CONST_83   H3   C15  C16  C18   180.00   0.0  0
 YAV  CONST_84   H26  C38  C37  C36   180.00   0.0  0
 YAV  CONST_85   H27  C39  C38  C37   180.00   0.0  0
 YAV  CONST_86   H36  C57  C36  C37   180.00   0.0  0
 YAV  CONST_87   H36  C57  C40  C39   180.00   0.0  0
 YAV  CONST_88   H25  C37  C38  C39   180.00   0.0  0
 YAV  CONST_89   H26  C38  C39  C40   180.00   0.0  0
 YAV  CONST_90   H30  C50  C49  C44     0.00   0.0  0
 YAV  CONST_91   H35  C54  C55  C49   180.00   0.0  0
 YAV  CONST_92   H34  C53  C51  C50   180.00   0.0  0
 YAV  CONST_93   H35  C54  C53  C51   180.00   0.0  0
 YAV  CONST_94   H30  C50  C51  C53   180.00   0.0  0
 YAV  CONST_95   H30  C50  C49  C55   180.00   0.0  0
 YAV  CONST_96   H34  C53  C54  C55   180.00   0.0  0
 YAV  CONST_97   H27  C39  C40  C57   180.00   0.0  0
 YAV  CONST_98   H25  C37  C36  C57   180.00   0.0  0
 YAV  CONST_99   H13  C19  C20  O21     0.00   0.0  0
 YAV  CONST_100  H35  C54  C55  O56     0.00   0.0  0
 YAV  CONST_101  C03  C02  N25  C26   180.00   0.0  0
 YAV  CONST_102  C36  C35  N34  C33   180.00   0.0  0
 YAV  CONST_103  H37  N25  C02  C03     0.00   0.0  0
 YAV  CONST_104  H38  N34  C35  C36     0.00   0.0  0
 YAV  CONST_105  O01  C02  N25  C26     0.00   0.0  0
 YAV  CONST_106  O58  C35  N34  C33     0.00   0.0  0
 YAV  CONST_107  H37  N25  C02  O01   180.00   0.0  0
 YAV  CONST_108  H38  N34  C35  O58   180.00   0.0  0
 YAV  Var_01     N25  C02  C03  C24    33.76  30.0  2
 YAV  Var_02     O01  C02  C03  C24  -147.25  30.0  2
 YAV  Var_03     N25  C02  C03  C04  -148.21  30.0  2
 YAV  Var_04     O01  C02  C03  C04    30.79  30.0  2
 YAV  Var_05     C08  C07  C06  C05     4.18  30.0  1
 YAV  Var_06     C11  C10  C09  C08   106.32  30.0  2
 YAV  Var_07     C14  C09  C10  C11   -74.79  30.0  2
 YAV  Var_08     O58  C35  C36  C37  -146.53  30.0  2
 YAV  Var_09     N34  C35  C36  C37    33.78  30.0  2
 YAV  Var_10     C43  C42  C41  C40   -70.68  30.0  1
 YAV  Var_11     C46  C45  C44  C43  -106.36  30.0  3
 YAV  Var_12     C49  C44  C45  C46    73.90  30.0  2
 YAV  Var_13     O58  C35  C36  C57    32.64  30.0  2
 YAV  Var_14     N34  C35  C36  C57  -147.05  30.0  2
 YAV  Var_15     H4   C17  C16  C15  -119.89  30.0  2
 YAV  Var_16     H5   C17  C16  C15     0.41  30.0  2
 YAV  Var_17     H6   C17  C16  C15   120.81  30.0  2
 YAV  Var_18     H1   C10  C09  C08  -132.18  30.0  2
 YAV  Var_19     H2   C10  C09  C08   -16.40  30.0  2
 YAV  Var_20     H1   C10  C09  C14    46.71  30.0  2
 YAV  Var_21     H2   C10  C09  C14   162.50  30.0  2
 YAV  Var_22     H4   C17  C16  C18    60.34  30.0  2
 YAV  Var_23     H5   C17  C16  C18  -179.36  30.0  2
 YAV  Var_24     H6   C17  C16  C18   -58.96  30.0  2
 YAV  Var_25     H28  C45  C44  C43   131.40  30.0  3
 YAV  Var_26     H29  C45  C44  C43    15.56  30.0  3
 YAV  Var_27     H28  C45  C44  C49   -48.34  30.0  3
 YAV  Var_28     H29  C45  C44  C49  -164.18  30.0  3
 YAV  Var_29     H31  C52  C51  C50   119.29  30.0  2
 YAV  Var_30     H32  C52  C51  C50  -121.38  30.0  2
 YAV  Var_31     H33  C52  C51  C50    -0.95  30.0  2
 YAV  Var_32     H31  C52  C51  C53   -60.73  30.0  2
 YAV  Var_33     H32  C52  C51  C53    58.60  30.0  2
 YAV  Var_34     H33  C52  C51  C53   179.03  30.0  2
 YAV  Var_35     O13  C11  C10  C09     1.88  30.0  3
 YAV  Var_36     O12  C11  C10  C09  -178.20  30.0  3
 YAV  Var_37     O48  C46  C45  C44     6.96  30.0  2
 YAV  Var_38     O47  C46  C45  C44  -173.72  30.0  2
 YAV  Var_39     C29  O28  C27  C26   -77.90  30.0  1
 YAV  Var_40     C27  C26  N25  C02    85.90  30.0  1
 YAV  Var_41     C30  C29  O28  C27  -170.73  30.0  3
 YAV  Var_42     C32  O31  C30  C29    68.91  30.0  1
 YAV  Var_43     C33  C32  O31  C30   159.26  30.0  3
 YAV  Var_44     C35  N34  C33  C32   -79.17  30.0  1
 YAV  Var_45     O28  C27  C26  N25  -178.45  30.0  1
 YAV  Var_46     O31  C32  C33  N34   -60.09  30.0  3
 YAV  Var_47     O31  C30  C29  O28    60.44  30.0  1
 YAV  Var_48     H9   C26  N25  C02   -36.08  30.0  1
 YAV  Var_49     H10  C26  N25  C02  -152.51  30.0  1
 YAV  Var_50     H17  C29  O28  C27    70.34  30.0  3
 YAV  Var_51     H18  C29  O28  C27   -48.40  30.0  3
 YAV  Var_52     H37  N25  C26  C27   -95.40  30.0  3
 YAV  Var_53     H15  C27  O28  C29    45.37  30.0  3
 YAV  Var_54     H16  C27  O28  C29   162.28  30.0  3
 YAV  Var_55     H21  C32  O31  C30    38.56  30.0  3
 YAV  Var_56     H22  C32  O31  C30   -80.90  30.0  3
 YAV  Var_57     H38  N34  C33  C32    86.83  30.0  1
 YAV  Var_58     H19  C30  O31  C32  -169.80  30.0  3
 YAV  Var_59     H20  C30  O31  C32   -53.38  30.0  3
 YAV  Var_60     H23  C33  N34  C35    42.71  30.0  3
 YAV  Var_61     H24  C33  N34  C35   158.84  30.0  3
 YAV  Var_62     H15  C27  C26  N25    57.20  30.0  1
 YAV  Var_63     H16  C27  C26  N25   -59.88  30.0  1
 YAV  Var_64     H21  C32  C33  N34    61.44  30.0  3
 YAV  Var_65     H22  C32  C33  N34   177.99  30.0  3
 YAV  Var_66     H1   C10  C11  O12    59.54  30.0  3
 YAV  Var_67     H2   C10  C11  O12   -54.73  30.0  3
 YAV  Var_68     H1   C10  C11  O13  -120.38  30.0  3
 YAV  Var_69     H2   C10  C11  O13   125.35  30.0  3
 YAV  Var_70     H19  C30  C29  O28   -59.16  30.0  1
 YAV  Var_71     H20  C30  C29  O28  -175.42  30.0  1
 YAV  Var_72     H9   C26  C27  O28   -56.62  30.0  3
 YAV  Var_73     H10  C26  C27  O28    61.99  30.0  3
 YAV  Var_74     H23  C33  C32  O31   177.61  30.0  1
 YAV  Var_75     H24  C33  C32  O31    60.44  30.0  1
 YAV  Var_76     H17  C29  C30  O31  -177.58  30.0  3
 YAV  Var_77     H18  C29  C30  O31   -61.71  30.0  3
 YAV  Var_78     H28  C45  C46  O47   -50.88  30.0  3
 YAV  Var_79     H29  C45  C46  O47    63.32  30.0  3
 YAV  Var_80     H28  C45  C46  O48   129.80  30.0  3
 YAV  Var_81     H29  C45  C46  O48  -115.99  30.0  3

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
 YAV  plan-1  C22  0.020
 YAV  plan-1  C24  0.020
 YAV  plan-1  C03  0.020
 YAV  plan-1  C04  0.020
 YAV  plan-1  C05  0.020
 YAV  plan-1  C06  0.020
 YAV  plan-1  C07  0.020
 YAV  plan-1  C23  0.020
 YAV  plan-1  H7   0.020
 YAV  plan-1  H8   0.020
 YAV  plan-1  H11  0.020
 YAV  plan-1  H14  0.020
 YAV  plan-1  C02  0.020
 YAV  plan-2  C45  0.020
 YAV  plan-2  C46  0.020
 YAV  plan-2  O47  0.020
 YAV  plan-2  O48  0.020
 YAV  plan-3  C35  0.020
 YAV  plan-3  C36  0.020
 YAV  plan-3  C37  0.020
 YAV  plan-3  C38  0.020
 YAV  plan-3  C39  0.020
 YAV  plan-3  C40  0.020
 YAV  plan-3  C41  0.020
 YAV  plan-3  C42  0.020
 YAV  plan-3  C57  0.020
 YAV  plan-3  H25  0.020
 YAV  plan-3  H26  0.020
 YAV  plan-3  H27  0.020
 YAV  plan-3  H36  0.020
 YAV  plan-4  C41  0.020
 YAV  plan-4  C42  0.020
 YAV  plan-4  C43  0.020
 YAV  plan-4  C44  0.020
 YAV  plan-4  C45  0.020
 YAV  plan-4  C49  0.020
 YAV  plan-4  C50  0.020
 YAV  plan-4  C51  0.020
 YAV  plan-4  C52  0.020
 YAV  plan-4  C53  0.020
 YAV  plan-4  C54  0.020
 YAV  plan-4  C55  0.020
 YAV  plan-4  O56  0.020
 YAV  plan-4  H30  0.020
 YAV  plan-4  H34  0.020
 YAV  plan-4  H35  0.020
 YAV  plan-5  C10  0.020
 YAV  plan-5  C15  0.020
 YAV  plan-5  C17  0.020
 YAV  plan-5  C20  0.020
 YAV  plan-5  C06  0.020
 YAV  plan-5  C07  0.020
 YAV  plan-5  C08  0.020
 YAV  plan-5  C09  0.020
 YAV  plan-5  C14  0.020
 YAV  plan-5  C16  0.020
 YAV  plan-5  C18  0.020
 YAV  plan-5  C19  0.020
 YAV  plan-5  O21  0.020
 YAV  plan-5  H3   0.020
 YAV  plan-5  H12  0.020
 YAV  plan-5  H13  0.020
 YAV  plan-6  C33  0.020
 YAV  plan-6  C35  0.020
 YAV  plan-6  C36  0.020
 YAV  plan-6  N34  0.020
 YAV  plan-6  O58  0.020
 YAV  plan-6  H38  0.020
 YAV  plan-7  C26  0.020
 YAV  plan-7  C03  0.020
 YAV  plan-7  N25  0.020
 YAV  plan-7  O01  0.020
 YAV  plan-7  H37  0.020
 YAV  plan-7  C02  0.020
 YAV  plan-8  C10  0.020
 YAV  plan-8  C11  0.020
 YAV  plan-8  O12  0.020
 YAV  plan-8  O13  0.020

