# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Nov 29 00:50:03 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@@H]2O
#
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
 YS7  YS7  "(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside"  ligand  95  46  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YS7
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
 YS7  C17  C  CH1   0  -0.135  20.6299  50.2082  -32.9649
 YS7  C20  C  CH2   0  -0.503  18.4713  49.1877  -33.8680
 YS7  C21  C  CH1   0   0.010  18.0647  49.2125  -32.4044
 YS7  C22  C  CH2   0  -0.275  18.5274  47.9736  -31.6493
 YS7  C24  C  CH2   0  -0.361  18.4996  46.8188  -29.5375
 YS7  C26  C  CR6   0   0.252  18.7710  47.1343  -27.0446
 YS7  C28  C  CR6   0   0.130  18.2267  47.1749  -25.7501
 YS7  C01  C  CH3   0  -0.670  26.0134  56.0338  -32.6899
 YS7  C02  C  CT    0   0.171  24.8539  56.7154  -31.9813
 YS7  C04  C  CH2   0  -0.205  23.8891  55.6464  -31.4725
 YS7  C06  C  CH1   0   0.254  21.9562  57.0113  -31.6721
 YS7  C08  C  CH1   0   0.065  20.2162  55.6003  -32.5114
 YS7  C09  C  CH1   0  -0.091  19.0650  56.2760  -33.2533
 YS7  C11  C  CH2   0  -0.460  17.7795  55.5025  -32.9985
 YS7  C12  C  CH1   0  -0.100  17.8862  54.0508  -33.4428
 YS7  C14  C  CH1   0   0.051  19.0589  53.3961  -32.7276
 YS7  C16  C  CH1   0   0.285  19.6012  51.0973  -32.2722
 YS7  C19  C  CH2   0  -0.459  19.9844  49.3368  -34.0564
 YS7  C25  C  CR6   0   0.085  17.9525  46.8506  -28.1344
 YS7  C31  C  CR16  0  -0.133  16.1456  46.7146  -26.5715
 YS7  C32  C  CR6   0  -0.007  16.5934  46.6449  -27.8795
 YS7  C33  C  CH2   0  -0.289  15.6199  46.3310  -28.9731
 YS7  C40  C  CH1   0   0.026  20.3736  54.1524  -32.9677
 YS7  C42  C  CH1   0   0.040  22.8042  58.1633  -32.2018
 YS7  C44  C  CH1   0  -0.120  24.0576  57.6471  -32.9219
 YS7  N10  N  NH2   0  -0.815  18.9148  57.6460  -32.7888
 YS7  N13  N  NH2   0  -0.804  16.6578  53.3429  -33.1176
 YS7  N18  N  NH2   0  -0.819  21.7316  51.0481  -33.4334
 YS7  N23  N  NH1   0  -0.591  18.0963  48.0111  -30.2654
 YS7  N30  N  N     0  -0.406  16.9368  46.9678  -25.5374
 YS7  N45  N  NH1   0  -0.620  24.7557  58.8047  -33.4466
 YS7  O03  O  OH1   0  -0.676  25.4156  57.4489  -30.9031
 YS7  O05  O  O2    0  -0.497  22.7495  56.2054  -30.8409
 YS7  O07  O  O2    0  -0.514  21.4158  56.3166  -32.7472
 YS7  O15  O  O2    0  -0.525  19.1740  52.0634  -33.1950
 YS7  O27  O  OH1   0  -0.619  20.0786  47.3655  -27.2723
 YS7  O34  O  O2    0  -0.582  15.7294  44.9301  -29.2904
 YS7  O39  O  O2    0  -0.510  18.5236  50.3894  -31.7387
 YS7  O41  O  OH1   0  -0.694  21.4406  53.5727  -32.2725
 YS7  O43  O  OH1   0  -0.672  22.0447  58.9813  -33.0476
 YS7  P35  P  P     0   1.452  15.4303  44.4017  -30.7655
 YS7  H1   H  HCH1  0   0.256  21.0404  49.5615  -32.1852
 YS7  H2   H  HCH2  0   0.250  17.9525  49.9962  -34.3862
 YS7  H3   H  HCH2  0   0.248  18.1176  48.2589  -34.3196
 YS7  H4   H  HCH1  0   0.232  16.9722  49.2437  -32.3401
 YS7  H5   H  HCH2  0   0.230  18.0681  47.1031  -32.1253
 YS7  H6   H  HCH2  0   0.204  19.6168  47.8409  -31.7466
 YS7  H7   H  HCH2  0   0.248  18.0954  45.9524  -30.0640
 YS7  H8   H  HCH2  0   0.236  19.5865  46.6761  -29.5248
 YS7  H9   H  HCH3  0   0.238  26.4698  55.2834  -32.0414
 YS7  H10  H  HCH3  0   0.230  25.6786  55.5349  -33.5993
 YS7  H11  H  HCH3  0   0.241  26.7872  56.7509  -32.9624
 YS7  H12  H  HCH2  0   0.224  23.5999  54.9857  -32.2934
 YS7  H13  H  HCH2  0   0.238  24.3847  55.0320  -30.7165
 YS7  H14  H  HCH1  0   0.234  21.1603  57.3939  -31.0212
 YS7  H15  H  HCH1  0   0.212  19.9809  55.6057  -31.4367
 YS7  H16  H  HCH1  0   0.201  19.2874  56.2194  -34.3323
 YS7  H17  H  HCH2  0   0.243  16.9526  55.9860  -33.5280
 YS7  H18  H  HCH2  0   0.224  17.5355  55.5398  -31.9313
 YS7  H19  H  HCH1  0   0.202  18.1046  54.0417  -34.5240
 YS7  H20  H  HCH1  0   0.210  18.8414  53.4015  -31.6486
 YS7  H21  H  HCH1  0   0.228  20.0733  51.5869  -31.4148
 YS7  H22  H  HCH2  0   0.240  20.4714  48.3602  -34.0656
 YS7  H23  H  HCH2  0   0.241  20.1746  49.7784  -35.0369
 YS7  H27  H  HCR6  0   0.255  15.0943  46.5586  -26.3506
 YS7  H28  H  HCH2  0   0.256  15.8231  46.9477  -29.8502
 YS7  H29  H  HCH2  0   0.263  14.6008  46.5328  -28.6379
 YS7  H30  H  HCH1  0   0.189  20.5633  54.1537  -34.0548
 YS7  H31  H  HCH1  0   0.195  23.1255  58.7385  -31.3186
 YS7  H32  H  HCH1  0   0.237  23.7279  57.0487  -33.7792
 YS7  H33  H  HCH3  0   0.232  25.8197  59.6218  -35.0361
 YS7  H34  H  HCH3  0   0.204  26.2822  57.9516  -34.7137
 YS7  H35  H  HCH3  0   0.226  24.7326  58.3129  -35.4728
 YS7  H36  H  HNH2  0   0.348  19.7206  58.1905  -33.0711
 YS7  H37  H  HNH2  0   0.343  18.1221  58.0685  -33.2568
 YS7  H39  H  HNH2  0   0.343  15.8874  53.7698  -33.6177
 YS7  H40  H  HNH2  0   0.344  16.7151  52.3934  -33.4635
 YS7  H42  H  HNH2  0   0.371  22.5985  50.5264  -33.4317
 YS7  H43  H  HNH2  0   0.363  21.5727  51.3285  -34.3941
 YS7  H45  H  HNH1  0   0.346  18.5022  48.8230  -29.8149
 YS7  H47  H  HNH1  0   0.349  25.3718  59.1949  -32.7445
 YS7  H49  H  HOH1  0   0.443  24.7318  57.6271  -30.2485
 YS7  H50  H  HOH1  0   0.486  20.5520  47.5493  -26.4535
 YS7  H51  H  HOH1  0   0.499  16.6415  42.5936  -30.8345
 YS7  H52  H  HOH1  0   0.497  13.4552  44.3898  -31.6913
 YS7  H53  H  HOH1  0   0.465  21.6521  52.6949  -32.6727
 YS7  H54  H  HOH1  0   0.440  22.7042  59.5038  -33.5304
 YS7  C29  C  CH3   0  -0.783  19.0993  47.4586  -24.5637
 YS7  C46  C  CH3   0  -0.515  25.4400  58.6515  -34.7149
 YS7  O36  O  OH1   0  -0.726  15.7356  42.8444  -30.6084
 YS7  O37  O  OH1   0  -0.735  13.8352  44.4383  -30.8032
 YS7  O38  O  O     0  -0.699  16.1225  45.0975  -31.8700
 YS7  H24  H  HCH3  0   0.271  18.5043  47.4318  -23.6543
 YS7  H25  H  HCH3  0   0.258  19.9003  46.7222  -24.4580
 YS7  H26  H  HCH3  0   0.258  19.5672  48.4448  -24.6234

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
 YS7  C19  C20  single    1.532  0.020  1.532
 YS7  C19  C17  single    1.539  0.020  1.539
 YS7  C20  C21  single    1.519  0.020  1.519
 YS7  N18  C17  single    1.462  0.020  1.462
 YS7  O15  C16  single    1.403  0.020  1.403
 YS7  O15  C14  single    1.417  0.020  1.417
 YS7  C17  C16  single    1.526  0.020  1.526
 YS7  C12  N13  single    1.455  0.020  1.455
 YS7  C12  C14  single    1.522  0.020  1.522
 YS7  C12  C11  single    1.522  0.020  1.522
 YS7  C21  O39  single    1.428  0.020  1.428
 YS7  C21  C22  single    1.523  0.020  1.523
 YS7  C16  O39  single    1.395  0.020  1.395
 YS7  C40  C14  single    1.536  0.020  1.536
 YS7  C40  O41  single    1.399  0.020  1.399
 YS7  C40  C08  single    1.526  0.020  1.526
 YS7  C46  N45  single    1.449  0.020  1.449
 YS7  C09  C11  single    1.522  0.020  1.522
 YS7  C09  C08  single    1.527  0.020  1.527
 YS7  C09  N10  single    1.454  0.020  1.454
 YS7  C22  N23  single    1.450  0.020  1.450
 YS7  O07  C08  single    1.417  0.020  1.417
 YS7  O07  C06  single    1.389  0.020  1.389
 YS7  O43  C42  single    1.400  0.020  1.400
 YS7  C01  C02  single    1.520  0.020  1.520
 YS7  C44  N45  single    1.450  0.020  1.450
 YS7  C44  C42  single    1.535  0.020  1.535
 YS7  C44  C02  single    1.545  0.020  1.545
 YS7  C42  C06  single    1.525  0.020  1.525
 YS7  C02  C04  single    1.527  0.020  1.527
 YS7  C02  O03  single    1.420  0.020  1.420
 YS7  N23  C24  single    1.454  0.020  1.454
 YS7  C04  O05  single    1.418  0.020  1.418
 YS7  O38  P35  double    1.478  0.020  1.478
 YS7  C06  O05  single    1.403  0.020  1.403
 YS7  C24  C25  single    1.506  0.020  1.506
 YS7  O36  P35  single    1.595  0.020  1.595
 YS7  P35  O37  single    1.596  0.020  1.596
 YS7  P35  O34  single    1.595  0.020  1.595
 YS7  O27  C26  single    1.347  0.020  1.347
 YS7  C25  C26  aromatic  1.392  0.020  1.392
 YS7  C25  C32  aromatic  1.398  0.020  1.398
 YS7  O34  C33  single    1.441  0.020  1.441
 YS7  C26  C28  aromatic  1.405  0.020  1.405
 YS7  C33  C32  single    1.497  0.020  1.497
 YS7  C32  C31  aromatic  1.384  0.020  1.384
 YS7  C28  C29  single    1.500  0.020  1.500
 YS7  C28  N30  aromatic  1.324  0.020  1.324
 YS7  C31  N30  aromatic  1.326  0.020  1.326
 YS7  C17  H1   single    0.970  0.020  1.090
 YS7  C20  H2   single    0.970  0.020  1.090
 YS7  C20  H3   single    0.970  0.020  1.090
 YS7  C21  H4   single    0.970  0.020  1.090
 YS7  C22  H5   single    0.970  0.020  1.090
 YS7  C22  H6   single    0.970  0.020  1.090
 YS7  C24  H7   single    0.970  0.020  1.090
 YS7  C24  H8   single    0.970  0.020  1.090
 YS7  C01  H9   single    0.970  0.020  1.090
 YS7  C01  H10  single    0.970  0.020  1.090
 YS7  C01  H11  single    0.970  0.020  1.090
 YS7  C04  H12  single    0.970  0.020  1.090
 YS7  C04  H13  single    0.970  0.020  1.090
 YS7  C06  H14  single    0.970  0.020  1.090
 YS7  C08  H15  single    0.970  0.020  1.090
 YS7  C09  H16  single    0.970  0.020  1.090
 YS7  C11  H17  single    0.970  0.020  1.090
 YS7  C11  H18  single    0.970  0.020  1.090
 YS7  C12  H19  single    0.970  0.020  1.090
 YS7  C14  H20  single    0.970  0.020  1.090
 YS7  C16  H21  single    0.970  0.020  1.090
 YS7  C19  H22  single    0.970  0.020  1.090
 YS7  C19  H23  single    0.970  0.020  1.090
 YS7  C29  H24  single    0.970  0.020  1.090
 YS7  C29  H25  single    0.970  0.020  1.090
 YS7  C29  H26  single    0.970  0.020  1.090
 YS7  C31  H27  single    0.930  0.020  1.080
 YS7  C33  H28  single    0.970  0.020  1.090
 YS7  C33  H29  single    0.970  0.020  1.090
 YS7  C40  H30  single    0.970  0.020  1.090
 YS7  C42  H31  single    0.970  0.020  1.090
 YS7  C44  H32  single    0.970  0.020  1.090
 YS7  C46  H33  single    0.970  0.020  1.090
 YS7  C46  H34  single    0.970  0.020  1.090
 YS7  C46  H35  single    0.970  0.020  1.090
 YS7  N10  H36  single    0.890  0.020  1.040
 YS7  N10  H37  single    0.890  0.020  1.040
 YS7  N13  H39  single    0.890  0.020  1.040
 YS7  N13  H40  single    0.890  0.020  1.040
 YS7  N18  H42  single    0.890  0.020  1.040
 YS7  N18  H43  single    0.890  0.020  1.040
 YS7  N23  H45  single    0.890  0.020  1.040
 YS7  N45  H47  single    0.890  0.020  1.040
 YS7  O03  H49  single    0.850  0.020  0.980
 YS7  O27  H50  single    0.850  0.020  0.980
 YS7  O36  H51  single    0.850  0.020  0.980
 YS7  O37  H52  single    0.850  0.020  0.980
 YS7  O41  H53  single    0.850  0.020  0.980
 YS7  O43  H54  single    0.850  0.020  0.980

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
 YS7  H1   C17  N18  106.59  3.000
 YS7  H1   C17  C19  109.17  3.000
 YS7  N18  C17  C19  114.46  3.000
 YS7  H1   C17  C16  105.91  3.000
 YS7  N18  C17  C16  108.58  3.000
 YS7  C19  C17  C16  111.66  3.000
 YS7  H3   C20  H2   106.24  3.000
 YS7  H3   C20  C19  110.61  3.000
 YS7  H2   C20  C19  109.81  3.000
 YS7  H3   C20  C21  109.01  3.000
 YS7  H2   C20  C21  108.54  3.000
 YS7  C19  C20  C21  112.41  3.000
 YS7  H4   C21  O39  105.66  3.000
 YS7  H4   C21  C22  107.29  3.000
 YS7  O39  C21  C22  109.98  3.000
 YS7  H4   C21  C20  108.91  3.000
 YS7  C22  C21  C20  112.52  3.000
 YS7  O39  C21  C20  112.12  3.000
 YS7  H6   C22  H5   106.33  3.000
 YS7  H6   C22  N23  112.42  3.000
 YS7  H5   C22  N23  108.13  3.000
 YS7  H6   C22  C21  110.77  3.000
 YS7  H5   C22  C21  107.71  3.000
 YS7  N23  C22  C21  111.21  3.000
 YS7  H8   C24  H7   105.63  3.000
 YS7  H8   C24  N23  112.80  3.000
 YS7  H7   C24  N23  107.86  3.000
 YS7  H8   C24  C25  110.62  3.000
 YS7  H7   C24  C25  109.37  3.000
 YS7  N23  C24  C25  110.38  3.000
 YS7  O27  C26  C25  118.25  3.000
 YS7  C25  C26  C28  119.96  3.000
 YS7  O27  C26  C28  121.79  3.000
 YS7  N30  C28  C29  118.00  3.000
 YS7  N30  C28  C26  121.41  3.000
 YS7  C29  C28  C26  120.60  3.000
 YS7  H11  C01  H10  108.10  3.000
 YS7  H11  C01  H9   107.70  3.000
 YS7  H10  C01  H9   108.02  3.000
 YS7  H11  C01  C02  111.30  3.000
 YS7  H10  C01  C02  111.09  3.000
 YS7  H9   C01  C02  110.49  3.000
 YS7  O03  C02  C44  110.77  3.000
 YS7  O03  C02  C04  111.01  3.000
 YS7  C44  C02  C04  107.41  3.000
 YS7  O03  C02  C01  106.49  3.000
 YS7  C04  C02  C01  108.86  3.000
 YS7  C44  C02  C01  112.31  3.000
 YS7  H13  C04  H12  107.44  3.000
 YS7  H13  C04  O05  106.13  3.000
 YS7  H12  C04  O05  111.12  3.000
 YS7  H13  C04  C02  109.72  3.000
 YS7  H12  C04  C02  109.89  3.000
 YS7  O05  C04  C02  112.35  3.000
 YS7  H14  C06  O07  110.56  3.000
 YS7  H14  C06  O05  105.01  3.000
 YS7  O07  C06  O05  113.02  3.000
 YS7  H14  C06  C42  110.24  3.000
 YS7  O05  C06  C42  108.97  3.000
 YS7  O07  C06  C42  108.97  3.000
 YS7  H15  C08  O07  109.95  3.000
 YS7  H15  C08  C40  108.59  3.000
 YS7  O07  C08  C40  110.02  3.000
 YS7  H15  C08  C09  108.13  3.000
 YS7  O07  C08  C09  109.49  3.000
 YS7  C40  C08  C09  110.62  3.000
 YS7  H16  C09  N10  112.43  3.000
 YS7  H16  C09  C11  107.94  3.000
 YS7  N10  C09  C11  109.76  3.000
 YS7  H16  C09  C08  107.49  3.000
 YS7  N10  C09  C08  109.85  3.000
 YS7  C11  C09  C08  109.30  3.000
 YS7  H18  C11  H17  106.74  3.000
 YS7  H18  C11  C12  109.42  3.000
 YS7  H17  C11  C12  109.46  3.000
 YS7  H18  C11  C09  109.51  3.000
 YS7  H17  C11  C09  109.43  3.000
 YS7  C12  C11  C09  112.13  3.000
 YS7  H19  C12  N13  112.48  3.000
 YS7  H19  C12  C14  107.73  3.000
 YS7  N13  C12  C14  109.65  3.000
 YS7  H19  C12  C11  107.94  3.000
 YS7  C14  C12  C11  109.10  3.000
 YS7  N13  C12  C11  109.86  3.000
 YS7  H20  C14  O15  110.12  3.000
 YS7  H20  C14  C40  108.66  3.000
 YS7  O15  C14  C40  110.00  3.000
 YS7  H20  C14  C12  107.84  3.000
 YS7  C40  C14  C12  111.99  3.000
 YS7  O15  C14  C12  108.20  3.000
 YS7  H21  C16  O39  105.10  3.000
 YS7  H21  C16  O15  109.79  3.000
 YS7  O39  C16  O15  111.46  3.000
 YS7  H21  C16  C17  109.00  3.000
 YS7  O39  C16  C17  113.49  3.000
 YS7  O15  C16  C17  107.94  3.000
 YS7  H23  C19  H22  106.05  3.000
 YS7  H23  C19  C20  108.77  3.000
 YS7  H22  C19  C20  110.77  3.000
 YS7  H23  C19  C17  109.56  3.000
 YS7  H22  C19  C17  109.00  3.000
 YS7  C20  C19  C17  112.47  3.000
 YS7  C32  C25  C26  117.31  3.000
 YS7  C32  C25  C24  121.32  3.000
 YS7  C26  C25  C24  121.33  3.000
 YS7  H27  C31  N30  116.52  3.000
 YS7  H27  C31  C32  119.89  3.000
 YS7  N30  C31  C32  123.59  3.000
 YS7  C33  C32  C31  119.36  3.000
 YS7  C31  C32  C25  118.64  3.000
 YS7  C33  C32  C25  121.98  3.000
 YS7  H29  C33  H28  108.43  3.000
 YS7  H29  C33  O34  108.57  3.000
 YS7  H28  C33  O34  111.00  3.000
 YS7  H29  C33  C32  110.12  3.000
 YS7  H28  C33  C32  110.33  3.000
 YS7  O34  C33  C32  108.38  3.000
 YS7  H30  C40  O41  111.04  3.000
 YS7  H30  C40  C14  107.56  3.000
 YS7  O41  C40  C14  111.78  3.000
 YS7  H30  C40  C08  108.13  3.000
 YS7  O41  C40  C08  108.85  3.000
 YS7  C14  C40  C08  109.40  3.000
 YS7  H31  C42  O43  109.72  3.000
 YS7  H31  C42  C44  108.27  3.000
 YS7  O43  C42  C44  110.85  3.000
 YS7  H31  C42  C06  106.14  3.000
 YS7  C44  C42  C06  111.27  3.000
 YS7  O43  C42  C06  110.45  3.000
 YS7  H32  C44  N45  107.32  3.000
 YS7  H32  C44  C42  107.75  3.000
 YS7  N45  C44  C42  107.12  3.000
 YS7  H32  C44  C02  107.57  3.000
 YS7  C42  C44  C02  109.76  3.000
 YS7  N45  C44  C02  116.97  3.000
 YS7  H37  N10  H36  105.64  3.000
 YS7  H37  N10  C09  109.04  3.000
 YS7  H36  N10  C09  109.59  3.000
 YS7  H40  N13  H39  105.65  3.000
 YS7  H40  N13  C12  109.40  3.000
 YS7  H39  N13  C12  109.08  3.000
 YS7  H43  N18  H42  106.17  3.000
 YS7  H43  N18  C17  110.16  3.000
 YS7  H42  N18  C17  110.42  3.000
 YS7  H45  N23  C24  108.86  3.000
 YS7  H45  N23  C22  109.02  3.000
 YS7  C24  N23  C22  111.97  3.000
 YS7  C31  N30  C28  119.07  3.000
 YS7  H47  N45  C46  111.12  3.000
 YS7  H47  N45  C44  110.47  3.000
 YS7  C46  N45  C44  117.36  3.000
 YS7  H49  O03  C02  109.32  3.000
 YS7  C06  O05  C04  114.64  3.000
 YS7  C08  O07  C06  116.95  3.000
 YS7  C16  O15  C14  117.10  3.000
 YS7  H50  O27  C26  111.47  3.000
 YS7  P35  O34  C33  120.77  3.000
 YS7  C16  O39  C21  119.22  3.000
 YS7  H53  O41  C40  109.28  3.000
 YS7  H54  O43  C42  104.27  3.000
 YS7  O38  P35  O37  116.09  3.000
 YS7  O37  P35  O36  102.48  3.000
 YS7  O38  P35  O36  116.35  3.000
 YS7  O37  P35  O34  101.63  3.000
 YS7  O36  P35  O34  101.33  3.000
 YS7  O38  P35  O34  116.58  3.000
 YS7  H26  C29  H25  107.42  3.000
 YS7  H26  C29  H24  107.59  3.000
 YS7  H25  C29  H24  107.67  3.000
 YS7  H26  C29  C28  112.12  3.000
 YS7  H25  C29  C28  112.05  3.000
 YS7  H24  C29  C28  109.79  3.000
 YS7  H35  C46  H34  107.53  3.000
 YS7  H35  C46  H33  107.30  3.000
 YS7  H34  C46  H33  107.53  3.000
 YS7  H35  C46  N45  109.56  3.000
 YS7  H34  C46  N45  115.45  3.000
 YS7  H33  C46  N45  109.16  3.000
 YS7  H51  O36  P35  114.18  3.000
 YS7  H52  O37  P35  114.40  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
 YS7  CONST_01  C31  C32  C25  C26     0.00   0.0  0
 YS7  CONST_02  C31  N30  C28  C26     0.00   0.0  0
 YS7  CONST_03  C32  C25  C26  C28     0.00   0.0  0
 YS7  CONST_04  C32  C31  N30  C28     0.00   0.0  0
 YS7  CONST_05  N30  C28  C26  C25     0.00   0.0  0
 YS7  CONST_06  N30  C31  C32  C25     0.00   0.0  0
 YS7  CONST_07  C28  C26  C25  C24   180.00   0.0  0
 YS7  CONST_08  C31  C32  C25  C24   180.00   0.0  0
 YS7  CONST_09  C33  C32  C25  C26   180.00   0.0  0
 YS7  CONST_10  C29  C28  C26  C25   180.00   0.0  0
 YS7  CONST_11  C31  N30  C28  C29   180.00   0.0  0
 YS7  CONST_12  O27  C26  C25  C32   180.00   0.0  0
 YS7  CONST_13  N30  C31  C32  C33   180.00   0.0  0
 YS7  CONST_14  O27  C26  C28  N30   180.00   0.0  0
 YS7  CONST_15  H27  C31  N30  C28   180.00   0.0  0
 YS7  CONST_16  H27  C31  C32  C25   180.00   0.0  0
 YS7  Var_01    C21  C20  C19  C17   -31.79  30.0  1
 YS7  Var_02    C06  O05  C04  C02    61.54  30.0  1
 YS7  Var_03    H2   C20  C19  C17    89.15  30.0  1
 YS7  Var_04    H3   C20  C19  C17  -153.90  30.0  1
 YS7  Var_05    H22  C19  C20  C21    90.47  30.0  1
 YS7  Var_06    H23  C19  C20  C21  -153.35  30.0  1
 YS7  Var_07    H12  C04  O05  C06   -62.04  30.0  1
 YS7  Var_08    H13  C04  O05  C06  -178.54  30.0  1
 YS7  Var_09    N23  C24  C25  C26  -104.97  30.0  1
 YS7  Var_10    O34  C33  C32  C25    80.13  30.0  1
 YS7  Var_11    O34  C33  C32  C31   -98.84  30.0  1
 YS7  Var_12    N23  C24  C25  C32    72.66  30.0  1
 YS7  Var_13    H7   C24  C25  C26   136.51  30.0  1
 YS7  Var_14    H8   C24  C25  C26    20.58  30.0  1
 YS7  Var_15    H24  C29  C28  C26  -179.06  30.0  2
 YS7  Var_16    H25  C29  C28  C26   -59.47  30.0  2
 YS7  Var_17    H26  C29  C28  C26    61.41  30.0  2
 YS7  Var_18    H28  C33  C32  C25   -41.59  30.0  1
 YS7  Var_19    H29  C33  C32  C25  -161.25  30.0  1
 YS7  Var_20    H28  C33  C32  C31   139.44  30.0  1
 YS7  Var_21    H29  C33  C32  C31    19.78  30.0  1
 YS7  Var_22    H7   C24  C25  C32   -45.86  30.0  1
 YS7  Var_23    H8   C24  C25  C32  -161.79  30.0  1
 YS7  Var_24    H24  C29  C28  N30     1.04  30.0  2
 YS7  Var_25    H25  C29  C28  N30   120.62  30.0  2
 YS7  Var_26    H26  C29  C28  N30  -118.50  30.0  2
 YS7  Var_27    C24  N23  C22  C21   178.50  30.0  3
 YS7  Var_28    C25  C24  N23  C22  -176.05  30.0  3
 YS7  Var_29    P35  O34  C33  C32  -149.90  30.0  1
 YS7  Var_30    H45  N23  C22  C21   -60.98  30.0  3
 YS7  Var_31    H45  N23  C24  C25    63.33  30.0  1
 YS7  Var_32    H33  C46  N45  C44   173.68  30.0  3
 YS7  Var_33    H34  C46  N45  C44   -65.08  30.0  3
 YS7  Var_34    H35  C46  N45  C44    56.45  30.0  3
 YS7  Var_35    O38  P35  O34  C33    50.72  30.0  2
 YS7  Var_36    O36  P35  O34  C33   178.05  30.0  2
 YS7  Var_37    O37  P35  O34  C33   -76.51  30.0  2
 YS7  Var_38    H7   C24  N23  C22   -56.62  30.0  3
 YS7  Var_39    H8   C24  N23  C22    59.64  30.0  3
 YS7  Var_40    H5   C22  N23  C24    60.44  30.0  2
 YS7  Var_41    H6   C22  N23  C24   -56.63  30.0  2
 YS7  Var_42    H28  C33  O34  P35   -28.59  30.0  3
 YS7  Var_43    H29  C33  O34  P35    90.51  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
 YS7  chir_01  C17  C19  N18  C16  negativ
 YS7  chir_02  C21  O39  C20  C22  negativ
 YS7  chir_03  C02  C44  C04  O03  positiv
 YS7  chir_04  C06  O07  O05  C42  negativ
 YS7  chir_05  C08  O07  C09  C40  negativ
 YS7  chir_06  C09  N10  C11  C08  positiv
 YS7  chir_07  C12  N13  C14  C11  positiv
 YS7  chir_08  C14  O15  C40  C12  negativ
 YS7  chir_09  C16  O39  O15  C17  positiv
 YS7  chir_10  C40  O41  C14  C08  negativ
 YS7  chir_11  C42  O43  C06  C44  negativ
 YS7  chir_12  C44  N45  C42  C02  positiv

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
 YS7  plan-1  C24  0.020
 YS7  plan-1  C26  0.020
 YS7  plan-1  C28  0.020
 YS7  plan-1  C25  0.020
 YS7  plan-1  C31  0.020
 YS7  plan-1  C32  0.020
 YS7  plan-1  C33  0.020
 YS7  plan-1  N30  0.020
 YS7  plan-1  O27  0.020
 YS7  plan-1  H27  0.020
 YS7  plan-1  C29  0.020

