# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 14:57:59 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)CO[P](O)(=O)OCCN
#
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
 65I  65I  "(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate"  ligand  75  32  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_65I
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
 65I  N    N  NH2    0  -0.802  123.3884  161.9267  103.4915
 65I  C    C  CH3    0  -0.665  120.4997  151.5343  111.7493
 65I  O    O  O      0  -0.446  122.1398  157.5301  109.9200
 65I  C1   C  CH2    0  -0.433  121.0880  152.8656  111.3069
 65I  C10  C  CH2    0  -0.307  123.1682  160.7047  102.7326
 65I  C11  C  C      0   0.600  124.8038  157.0792  108.4894
 65I  C12  C  CH2    0  -0.577  125.2375  156.1442  109.5892
 65I  C13  C  CH2    0  -0.423  124.9668  154.6589  109.3871
 65I  C14  C  CH2    0  -0.419  125.3446  153.8332  110.6114
 65I  C15  C  CH2    0  -0.425  125.2004  152.3367  110.3582
 65I  C16  C  CH2    0  -0.417  125.5652  151.4573  111.5504
 65I  C17  C  CH2    0  -0.433  124.6056  151.5776  112.7283
 65I  C18  C  CH2    0  -0.413  124.9487  150.6276  113.8701
 65I  C19  C  CH2    0  -0.411  124.1200  150.8445  115.1330
 65I  C2   C  CH2    0  -0.417  120.1756  154.0477  111.6145
 65I  C20  C  CH2    0  -0.431  122.6204  150.6492  114.9431
 65I  C21  C  CH3    0  -0.657  121.8403  150.7909  116.2428
 65I  C3   C  CH2    0  -0.431  120.7492  155.3953  111.1855
 65I  C4   C  CH2    0  -0.586  120.7628  155.5730  109.6744
 65I  C5   C  C      0   0.616  121.4677  156.8186  109.2170
 65I  C6   C  CH2    0  -0.245  122.1018  157.9809  107.2413
 65I  C7   C  CH1    0  -0.024  123.2951  157.2641  106.6301
 65I  C8   C  CH2    0  -0.180  122.9103  156.2410  105.5637
 65I  C9   C  CH2    0  -0.170  122.2514  159.7817  103.5181
 65I  O2   O  O2     0  -0.625  122.1415  156.8549  104.5599
 65I  O3   O  OP    -1  -0.795  124.2596  157.5057  103.2735
 65I  O4   O  O      0  -0.771  122.3077  156.2351  102.0791
 65I  O5   O  O2     0  -0.611  121.9600  158.5975  102.7962
 65I  O6   O  O2     0  -0.469  123.9609  156.5003  107.6380
 65I  O7   O  O      0  -0.448  125.1598  158.2265  108.3972
 65I  P    P  P      0   1.349  122.7995  157.2241  103.0841
 65I  H1   H  HNH2   0   0.349  124.0972  162.4860  103.0360
 65I  H2   H  HNH2   0   0.340  122.5468  162.4895  103.4801
 65I  H4   H  HCH3   0   0.226  121.1914  150.7112  111.5649
 65I  H5   H  HCH3   0   0.216  120.2713  151.5393  112.8167
 65I  H6   H  HCH3   0   0.222  119.5732  151.3140  111.2158
 65I  H7   H  HCH2   0   0.216  121.3090  152.8208  110.2365
 65I  H8   H  HCH2   0   0.217  122.0495  153.0271  111.8053
 65I  H9   H  HCH2   0   0.194  122.7437  160.8707  101.7329
 65I  H10  H  HCH2   0   0.220  124.1279  160.2045  102.5913
 65I  H11  H  HCH2   0   0.267  126.3016  156.3189  109.7658
 65I  H12  H  HCH2   0   0.272  124.7308  156.4931  110.4957
 65I  H13  H  HCH2   0   0.230  123.9099  154.4919  109.1671
 65I  H14  H  HCH2   0   0.223  125.5252  154.2977  108.5184
 65I  H15  H  HCH2   0   0.211  126.3766  154.0503  110.9081
 65I  H16  H  HCH2   0   0.218  124.7148  154.1388  111.4531
 65I  H17  H  HCH2   0   0.218  125.8329  152.0656  109.5070
 65I  H18  H  HCH2   0   0.209  124.1715  152.1190  110.0492
 65I  H19  H  HCH2   0   0.215  125.5906  150.4127  111.2240
 65I  H20  H  HCH2   0   0.206  126.5823  151.6944  111.8819
 65I  H21  H  HCH2   0   0.208  124.5985  152.6048  113.1082
 65I  H22  H  HCH2   0   0.222  123.5902  151.3799  112.3706
 65I  H23  H  HCH2   0   0.205  124.8303  149.5936  113.5281
 65I  H24  H  HCH2   0   0.213  126.0084  150.7420  114.1206
 65I  H25  H  HCH2   0   0.213  124.4709  150.1587  115.9110
 65I  H26  H  HCH2   0   0.204  124.3046  151.8547  115.5154
 65I  H27  H  HCH2   0   0.223  119.9907  154.0719  112.6925
 65I  H28  H  HCH2   0   0.211  119.1977  153.8937  111.1446
 65I  H29  H  HCH2   0   0.224  122.2401  151.3732  114.2179
 65I  H30  H  HCH2   0   0.206  122.4347  149.6610  114.5095
 65I  H31  H  HCH3   0   0.224  120.7697  150.6555  116.0841
 65I  H32  H  HCH3   0   0.214  122.1610  150.0528  116.9804
 65I  H33  H  HCH3   0   0.214  121.9861  151.7792  116.6827
 65I  H34  H  HCH2   0   0.224  121.7638  155.4932  111.5806
 65I  H35  H  HCH2   0   0.234  120.1646  156.2011  111.6355
 65I  H36  H  HCH2   0   0.272  119.7452  155.5635  109.2746
 65I  H37  H  HCH2   0   0.278  121.2749  154.7358  109.1878
 65I  H38  H  HCH2   0   0.263  122.4192  158.7806  107.9101
 65I  H39  H  HCH2   0   0.272  121.4969  158.4262  106.4529
 65I  H40  H  HCH1   0   0.260  123.9643  158.0099  106.1908
 65I  H41  H  HCH2   0   0.229  122.3153  155.4402  106.0105
 65I  H42  H  HCH2   0   0.230  123.8256  155.7868  105.1734
 65I  H43  H  HCH2   0   0.206  122.7044  159.5772  104.4936
 65I  H44  H  HCH2   0   0.213  121.2989  160.2846  103.7139
 65I  O1   O  O2     0  -0.462  121.2736  157.0338  107.9142

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
 65I  N    C10  single  1.455  0.020  1.455
 65I  C10  C9   single  1.520  0.020  1.520
 65I  C9   O5   single  1.417  0.020  1.417
 65I  O5   P    single  1.635  0.020  1.635
 65I  O4   P    deloc   1.493  0.020  1.493
 65I  P    O3   deloc   1.499  0.020  1.499
 65I  P    O2   single  1.657  0.020  1.657
 65I  O2   C8   single  1.406  0.020  1.406
 65I  C8   C7   single  1.527  0.020  1.527
 65I  C7   C6   single  1.520  0.020  1.520
 65I  C7   O6   single  1.429  0.020  1.429
 65I  O1   C6   single  1.427  0.020  1.427
 65I  O1   C5   single  1.335  0.020  1.335
 65I  O6   C11  single  1.331  0.020  1.331
 65I  C5   O    double  1.205  0.020  1.205
 65I  C5   C4   single  1.503  0.020  1.503
 65I  C11  O7   double  1.205  0.020  1.205
 65I  C11  C12  single  1.507  0.020  1.507
 65I  C13  C12  single  1.523  0.020  1.523
 65I  C13  C14  single  1.524  0.020  1.524
 65I  C15  C16  single  1.526  0.020  1.526
 65I  C15  C14  single  1.525  0.020  1.525
 65I  C4   C3   single  1.522  0.020  1.522
 65I  C16  C17  single  1.524  0.020  1.524
 65I  C3   C2   single  1.526  0.020  1.526
 65I  C17  C18  single  1.524  0.020  1.524
 65I  C18  C19  single  1.526  0.020  1.526
 65I  C2   C1   single  1.525  0.020  1.525
 65I  C1   C    single  1.521  0.020  1.521
 65I  C19  C20  single  1.524  0.020  1.524
 65I  C20  C21  single  1.522  0.020  1.522
 65I  N    H1   single  0.890  0.020  1.040
 65I  N    H2   single  0.890  0.020  1.040
 65I  C    H4   single  0.970  0.020  1.090
 65I  C    H5   single  0.970  0.020  1.090
 65I  C    H6   single  0.970  0.020  1.090
 65I  C1   H7   single  0.970  0.020  1.090
 65I  C1   H8   single  0.970  0.020  1.090
 65I  C10  H9   single  0.970  0.020  1.090
 65I  C10  H10  single  0.970  0.020  1.090
 65I  C12  H11  single  0.970  0.020  1.090
 65I  C12  H12  single  0.970  0.020  1.090
 65I  C13  H13  single  0.970  0.020  1.090
 65I  C13  H14  single  0.970  0.020  1.090
 65I  C14  H15  single  0.970  0.020  1.090
 65I  C14  H16  single  0.970  0.020  1.090
 65I  C15  H17  single  0.970  0.020  1.090
 65I  C15  H18  single  0.970  0.020  1.090
 65I  C16  H19  single  0.970  0.020  1.090
 65I  C16  H20  single  0.970  0.020  1.090
 65I  C17  H21  single  0.970  0.020  1.090
 65I  C17  H22  single  0.970  0.020  1.090
 65I  C18  H23  single  0.970  0.020  1.090
 65I  C18  H24  single  0.970  0.020  1.090
 65I  C19  H25  single  0.970  0.020  1.090
 65I  C19  H26  single  0.970  0.020  1.090
 65I  C2   H27  single  0.970  0.020  1.090
 65I  C2   H28  single  0.970  0.020  1.090
 65I  C20  H29  single  0.970  0.020  1.090
 65I  C20  H30  single  0.970  0.020  1.090
 65I  C21  H31  single  0.970  0.020  1.090
 65I  C21  H32  single  0.970  0.020  1.090
 65I  C21  H33  single  0.970  0.020  1.090
 65I  C3   H34  single  0.970  0.020  1.090
 65I  C3   H35  single  0.970  0.020  1.090
 65I  C4   H36  single  0.970  0.020  1.090
 65I  C4   H37  single  0.970  0.020  1.090
 65I  C6   H38  single  0.970  0.020  1.090
 65I  C6   H39  single  0.970  0.020  1.090
 65I  C7   H40  single  0.970  0.020  1.090
 65I  C8   H41  single  0.970  0.020  1.090
 65I  C8   H42  single  0.970  0.020  1.090
 65I  C9   H43  single  0.970  0.020  1.090
 65I  C9   H44  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 65I  H2   N    H1   105.67  3.000
 65I  H2   N    C10  109.58  3.000
 65I  H1   N    C10  109.61  3.000
 65I  H6   C    H5   107.53  3.000
 65I  H6   C    H4   107.66  3.000
 65I  H5   C    H4   107.55  3.000
 65I  H6   C    C1   111.27  3.000
 65I  H5   C    C1   111.17  3.000
 65I  H4   C    C1   111.46  3.000
 65I  H8   C1   H7   105.91  3.000
 65I  H8   C1   C2   108.62  3.000
 65I  H7   C1   C2   110.49  3.000
 65I  H8   C1   C    109.65  3.000
 65I  H7   C1   C    109.08  3.000
 65I  C2   C1   C    112.86  3.000
 65I  H10  C10  H9   106.93  3.000
 65I  H10  C10  C9   108.61  3.000
 65I  H9   C10  C9   109.20  3.000
 65I  H10  C10  N    108.63  3.000
 65I  H9   C10  N    113.95  3.000
 65I  C9   C10  N    109.37  3.000
 65I  O7   C11  O6   123.53  3.000
 65I  O7   C11  C12  124.17  3.000
 65I  O6   C11  C12  112.29  3.000
 65I  H12  C12  H11  105.42  3.000
 65I  H12  C12  C13  109.76  3.000
 65I  H11  C12  C13  110.51  3.000
 65I  H12  C12  C11  105.85  3.000
 65I  H11  C12  C11  107.39  3.000
 65I  C13  C12  C11  117.19  3.000
 65I  H14  C13  H13  106.47  3.000
 65I  H14  C13  C14  109.42  3.000
 65I  H13  C13  C14  108.59  3.000
 65I  H14  C13  C12  109.67  3.000
 65I  H13  C13  C12  110.35  3.000
 65I  C14  C13  C12  112.18  3.000
 65I  H16  C14  H15  106.16  3.000
 65I  H16  C14  C15  110.33  3.000
 65I  H15  C14  C15  109.18  3.000
 65I  H16  C14  C13  108.89  3.000
 65I  H15  C14  C13  110.10  3.000
 65I  C15  C14  C13  112.01  3.000
 65I  H18  C15  H17  105.90  3.000
 65I  H18  C15  C16  109.29  3.000
 65I  H17  C15  C16  109.07  3.000
 65I  H18  C15  C14  109.30  3.000
 65I  H17  C15  C14  108.52  3.000
 65I  C16  C15  C14  114.42  3.000
 65I  H20  C16  H19  105.97  3.000
 65I  H20  C16  C17  109.48  3.000
 65I  H19  C16  C17  108.69  3.000
 65I  H20  C16  C15  109.49  3.000
 65I  H19  C16  C15  108.82  3.000
 65I  C17  C16  C15  114.07  3.000
 65I  H22  C17  H21  106.07  3.000
 65I  H22  C17  C18  109.94  3.000
 65I  H21  C17  C18  109.03  3.000
 65I  H22  C17  C16  108.50  3.000
 65I  H21  C17  C16  110.26  3.000
 65I  C18  C17  C16  112.83  3.000
 65I  H24  C18  H23  105.94  3.000
 65I  H24  C18  C19  108.75  3.000
 65I  H23  C18  C19  109.50  3.000
 65I  H24  C18  C17  108.91  3.000
 65I  H23  C18  C17  109.27  3.000
 65I  C19  C18  C17  114.14  3.000
 65I  H26  C19  H25  105.98  3.000
 65I  H26  C19  C20  109.11  3.000
 65I  H25  C19  C20  108.88  3.000
 65I  H26  C19  C18  109.17  3.000
 65I  H25  C19  C18  108.97  3.000
 65I  C20  C19  C18  114.40  3.000
 65I  H28  C2   H27  105.95  3.000
 65I  H28  C2   C3   109.81  3.000
 65I  H27  C2   C3   108.72  3.000
 65I  H28  C2   C1   109.79  3.000
 65I  H27  C2   C1   108.49  3.000
 65I  C3   C2   C1   113.76  3.000
 65I  H30  C20  H29  106.02  3.000
 65I  H30  C20  C21  109.59  3.000
 65I  H29  C20  C21  109.06  3.000
 65I  H30  C20  C19  109.38  3.000
 65I  H29  C20  C19  109.88  3.000
 65I  C21  C20  C19  112.70  3.000
 65I  H33  C21  H32  107.49  3.000
 65I  H33  C21  H31  107.58  3.000
 65I  H32  C21  H31  107.62  3.000
 65I  H33  C21  C20  111.09  3.000
 65I  H32  C21  C20  111.31  3.000
 65I  H31  C21  C20  111.54  3.000
 65I  H35  C3   H34  106.36  3.000
 65I  H35  C3   C4   109.13  3.000
 65I  H34  C3   C4   109.89  3.000
 65I  H35  C3   C2   109.53  3.000
 65I  H34  C3   C2   109.05  3.000
 65I  C4   C3   C2   112.69  3.000
 65I  H37  C4   H36  105.43  3.000
 65I  H37  C4   C5   106.20  3.000
 65I  H36  C4   C5   109.42  3.000
 65I  H37  C4   C3   110.86  3.000
 65I  H36  C4   C3   110.72  3.000
 65I  C5   C4   C3   113.79  3.000
 65I  O1   C5   C4   111.26  3.000
 65I  C4   C5   O    125.00  3.000
 65I  O1   C5   O    123.74  3.000
 65I  H39  C6   H38  107.82  3.000
 65I  H39  C6   O1   106.89  3.000
 65I  H38  C6   O1   111.51  3.000
 65I  H39  C6   C7   109.74  3.000
 65I  H38  C6   C7   111.35  3.000
 65I  O1   C6   C7   109.40  3.000
 65I  H40  C7   O6   111.26  3.000
 65I  H40  C7   C8   109.30  3.000
 65I  O6   C7   C8   104.59  3.000
 65I  H40  C7   C6   108.66  3.000
 65I  O6   C7   C6   109.52  3.000
 65I  C8   C7   C6   113.50  3.000
 65I  H42  C8   H41  107.29  3.000
 65I  H42  C8   O2   112.59  3.000
 65I  H41  C8   O2   108.31  3.000
 65I  H42  C8   C7   108.45  3.000
 65I  H41  C8   C7   110.03  3.000
 65I  O2   C8   C7   110.12  3.000
 65I  H44  C9   H43  106.65  3.000
 65I  H44  C9   O5   107.22  3.000
 65I  H43  C9   O5   112.51  3.000
 65I  H44  C9   C10  109.78  3.000
 65I  H43  C9   C10  108.93  3.000
 65I  O5   C9   C10  111.61  3.000
 65I  P    O2   C8   121.07  3.000
 65I  P    O5   C9   120.44  3.000
 65I  C7   O6   C11  120.93  3.000
 65I  O5   P    O4   105.58  3.000
 65I  O4   P    O3   122.02  3.000
 65I  O5   P    O3   111.38  3.000
 65I  O3   P    O2   108.43  3.000
 65I  O4   P    O2   108.72  3.000
 65I  O5   P    O2    98.05  3.000
 65I  C6   O1   C5   118.88  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
 65I  Var_01  O5   C9   C10  N     177.56  30.0  3
 65I  Var_02  C3   C2   C1   C     179.71  30.0  1
 65I  Var_03  C6   O1   C5   O      13.25  30.0  1
 65I  Var_04  C3   C4   C5   O      10.63  30.0  3
 65I  Var_05  C4   C3   C2   C1     71.31  30.0  2
 65I  Var_06  P    O5   C9   C10    97.51  30.0  3
 65I  Var_07  C14  C13  C12  C11  -175.29  30.0  2
 65I  Var_08  C7   O6   C11  C12   171.60  30.0  1
 65I  Var_09  C15  C14  C13  C12  -174.44  30.0  3
 65I  Var_10  O6   C11  C12  C13    15.00  30.0  2
 65I  Var_11  O7   C11  C12  C13  -166.06  30.0  2
 65I  Var_12  C16  C15  C14  C13  -180.00  30.0  2
 65I  Var_13  C17  C16  C15  C14    67.74  30.0  3
 65I  Var_14  C18  C17  C16  C15   176.60  30.0  3
 65I  Var_15  C19  C18  C17  C16   172.62  30.0  3
 65I  Var_16  C20  C19  C18  C17    60.92  30.0  3
 65I  Var_17  C21  C20  C19  C18   176.49  30.0  3
 65I  Var_18  C5   C4   C3   C2   -173.23  30.0  1
 65I  Var_19  O1   C5   C4   C3   -170.35  30.0  2
 65I  Var_20  C6   O1   C5   C4   -165.78  30.0  1
 65I  Var_21  C7   C6   O1   C5     92.90  30.0  3
 65I  Var_22  P    O2   C8   C7    104.03  30.0  1
 65I  Var_23  O7   C11  O6   C7     -7.35  30.0  3
 65I  Var_24  O5   P    O2   C8   -145.76  30.0  2
 65I  Var_25  O4   P    O2   C8    104.71  30.0  2
 65I  Var_26  O3   P    O2   C8    -29.96  30.0  2
 65I  Var_27  O4   P    O5   C9   -175.42  30.0  3
 65I  Var_28  O3   P    O5   C9    -40.96  30.0  3
 65I  Var_29  O2   P    O5   C9     72.50  30.0  3
 65I  Var_30  H43  C9   C10  N     -57.62  30.0  3
 65I  Var_31  H44  C9   C10  N      58.81  30.0  3
 65I  Var_32  H27  C2   C1   C      58.57  30.0  1
 65I  Var_33  H28  C2   C1   C     -56.79  30.0  1
 65I  Var_34  H36  C4   C5   O     135.06  30.0  3
 65I  Var_35  H37  C4   C5   O    -111.60  30.0  3
 65I  Var_36  H34  C3   C2   C1    -50.99  30.0  2
 65I  Var_37  H35  C3   C2   C1   -167.01  30.0  2
 65I  Var_38  H13  C13  C12  C11   -54.07  30.0  2
 65I  Var_39  H14  C13  C12  C11    62.91  30.0  2
 65I  Var_40  H15  C14  C13  C12   -52.76  30.0  3
 65I  Var_41  H16  C14  C13  C12    63.26  30.0  3
 65I  Var_42  H17  C15  C14  C13    57.96  30.0  2
 65I  Var_43  H18  C15  C14  C13   -57.09  30.0  2
 65I  Var_44  H11  C12  C13  C14    61.28  30.0  3
 65I  Var_45  H12  C12  C13  C14   -54.57  30.0  3
 65I  Var_46  H19  C16  C15  C14  -170.73  30.0  3
 65I  Var_47  H20  C16  C15  C14   -55.32  30.0  3
 65I  Var_48  H21  C17  C16  C15   -61.23  30.0  3
 65I  Var_49  H22  C17  C16  C15    54.52  30.0  3
 65I  Var_50  H13  C13  C14  C15    63.33  30.0  2
 65I  Var_51  H14  C13  C14  C15   -52.50  30.0  2
 65I  Var_52  H15  C14  C15  C16    57.79  30.0  3
 65I  Var_53  H16  C14  C15  C16   -58.52  30.0  3
 65I  Var_54  H23  C18  C17  C16   -64.42  30.0  3
 65I  Var_55  H24  C18  C17  C16    50.88  30.0  3
 65I  Var_56  H17  C15  C16  C17  -170.52  30.0  2
 65I  Var_57  H18  C15  C16  C17   -55.17  30.0  2
 65I  Var_58  H25  C19  C18  C17  -176.96  30.0  3
 65I  Var_59  H26  C19  C18  C17   -61.64  30.0  3
 65I  Var_60  H19  C16  C17  C18    55.00  30.0  1
 65I  Var_61  H20  C16  C17  C18   -60.33  30.0  1
 65I  Var_62  H29  C20  C19  C18   -61.67  30.0  3
 65I  Var_63  H30  C20  C19  C18    54.33  30.0  3
 65I  Var_64  H21  C17  C18  C19    49.76  30.0  1
 65I  Var_65  H22  C17  C18  C19   -66.12  30.0  1
 65I  Var_66  H31  C21  C20  C19   179.55  30.0  3
 65I  Var_67  H32  C21  C20  C19   -60.22  30.0  3
 65I  Var_68  H33  C21  C20  C19    59.53  30.0  3
 65I  Var_69  H36  C4   C3   C2     63.05  30.0  1
 65I  Var_70  H37  C4   C3   C2    -53.60  30.0  1
 65I  Var_71  H4   C    C1   C2   -177.11  30.0  3
 65I  Var_72  H5   C    C1   C2    -57.13  30.0  3
 65I  Var_73  H6   C    C1   C2     62.70  30.0  3
 65I  Var_74  H23  C18  C19  C20   -61.92  30.0  1
 65I  Var_75  H24  C18  C19  C20  -177.26  30.0  1
 65I  Var_76  H25  C19  C20  C21    54.33  30.0  1
 65I  Var_77  H26  C19  C20  C21   -60.92  30.0  1
 65I  Var_78  H7   C1   C2   C3    -57.87  30.0  3
 65I  Var_79  H8   C1   C2   C3     57.89  30.0  3
 65I  Var_80  H27  C2   C3   C4   -167.69  30.0  3
 65I  Var_81  H28  C2   C3   C4    -52.18  30.0  3
 65I  Var_82  H38  C6   O1   C5    -30.73  30.0  3
 65I  Var_83  H39  C6   O1   C5   -148.34  30.0  3
 65I  Var_84  H34  C3   C4   C5    -51.40  30.0  3
 65I  Var_85  H35  C3   C4   C5     64.86  30.0  3
 65I  Var_86  H1   N    C10  C9    172.10  30.0  3
 65I  Var_87  H2   N    C10  C9    -72.36  30.0  3
 65I  Var_88  H36  C4   C5   O1    -45.92  30.0  3
 65I  Var_89  H37  C4   C5   O1     67.42  30.0  3
 65I  Var_90  H9   C10  C9   O5     52.23  30.0  1
 65I  Var_91  H10  C10  C9   O5    -64.04  30.0  1
 65I  Var_92  H11  C12  C11  O6    140.01  30.0  3
 65I  Var_93  H12  C12  C11  O6   -107.75  30.0  3
 65I  Var_94  H11  C12  C11  O7    -41.05  30.0  3
 65I  Var_95  H12  C12  C11  O7     71.19  30.0  3
 65I  Var_96  H43  C9   O5   P     -25.29  30.0  1
 65I  Var_97  H44  C9   O5   P    -142.23  30.0  1
 65I  Var_98  H41  C8   O2   P    -135.61  30.0  3
 65I  Var_99  H42  C8   O2   P     -17.14  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
 65I  chir_01  C7  C8  C6  O6  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
 65I  plan-1  O    0.020
 65I  plan-1  C4   0.020
 65I  plan-1  C5   0.020
 65I  plan-1  O1   0.020
 65I  plan-2  C11  0.020
 65I  plan-2  C12  0.020
 65I  plan-2  O6   0.020
 65I  plan-2  O7   0.020

