# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 05:19:48 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: [(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(\C)=C/CCC(\C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9UB  9UB  '[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-phosphinic acid'  ligand  92  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9UB
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
 9UB  C30  C  CH1    0   0.011   3.0592  -0.3329  -0.1556
 9UB  C29  C  CH2    0  -0.796   2.2603   0.2413   1.0100
 9UB  C20  C  CH2    0  -0.221  -3.2862   2.1178   1.1666
 9UB  C17  C  C      0   0.137  -4.9219   0.3271   1.9302
 9UB  C16  C  CH2    0  -0.503  -5.8668   0.4605   0.7666
 9UB  C15  C  CH2    0  -0.502  -5.8075  -0.7416  -0.1934
 9UB  C14  C  C1     0  -0.270  -6.6177  -0.5130  -1.4345
 9UB  C13  C  CH3    0  -0.718  -7.0351   0.1725  -3.7797
 9UB  C18  C  CH3    0  -0.712  -5.2846  -0.7264   2.9356
 9UB  C12  C  C      0   0.114  -6.1488  -0.0272  -2.5867
 9UB  C11  C  CH2    0  -0.517  -4.6961   0.3200  -2.7853
 9UB  C09  C  C1     0  -0.273  -2.4323  -0.5078  -3.4732
 9UB  C08  C  CH3    0  -0.756  -0.0278  -0.3976  -2.9016
 9UB  C07  C  C      0   0.119  -1.4137  -0.9438  -2.7259
 9UB  C06  C  CH2    0  -0.527  -1.5788  -1.9546  -1.6222
 9UB  C05  C  CH2    0  -0.477  -1.8731  -1.3121  -0.2596
 9UB  C04  C  C1     0  -0.237  -2.2717  -2.3448   0.7500
 9UB  C03  C  CH3    0  -0.747  -1.1024  -1.3846   2.7465
 9UB  C02  C  C      0   0.099  -1.9475  -2.4026   2.0433
 9UB  C01  C  CH3    0  -0.709  -2.4072  -3.5418   2.9044
 9UB  C10  C  CH2    0  -0.480  -3.8773  -0.8691  -3.3195
 9UB  C19  C  C1     0  -0.292  -3.8178   1.0594   2.0834
 9UB  O21  O  O2     0  -0.606  -1.8878   1.9672   0.9870
 9UB  P22  P  P      0   1.360  -0.8782   2.8776   1.9095
 9UB  O23  O  O      0  -0.811  -0.6305   4.1880   1.2229
 9UB  O24  O  OP    -1  -0.810  -1.3580   2.8724   3.3323
 9UB  O25  O  O2     0  -0.749   0.4359   1.9226   1.8374
 9UB  P26  P  P      0   1.326   1.6617   1.9501   0.7023
 9UB  O27  O  OP    -1  -0.789   1.0770   2.0425  -0.6790
 9UB  O28  O  O      0  -0.790   2.6774   2.9543   1.1689
 9UB  O31  O  O2     0  -0.492   4.0661   0.5264  -0.6456
 9UB  C32  C  CH1    0   0.004   5.1402   0.7724   0.2350
 9UB  C33  C  CH2    0  -0.164   6.1145   1.6874  -0.4794
 9UB  O34  O  OH1    0  -0.657   5.5211   2.9360  -0.7281
 9UB  C35  C  CH1    0  -0.005   5.8360  -0.5462   0.5956
 9UB  O36  O  OH1    0  -0.675   6.8134  -0.3640   1.6009
 9UB  C37  C  CH1    0   0.018   4.8421  -1.5733   1.1203
 9UB  O38  O  OH1    0  -0.667   5.4431  -2.8354   1.2766
 9UB  C39  C  CH1    0  -0.093   3.6814  -1.7110   0.1455
 9UB  N40  N  NH1    0  -0.632   2.7144  -2.6545   0.6515
 9UB  C41  C  C      0   0.528   1.9342  -3.4221  -0.1317
 9UB  C42  C  CH3    0  -0.798   0.9655  -4.3051   0.6116
 9UB  O43  O  O      0  -0.503   1.9861  -3.3900  -1.3546
 9UB  H1   H  HCH1   0   0.261   2.3669  -0.4611  -0.9912
 9UB  H2   H  HCH2   0   0.264   1.3916  -0.4038   1.1537
 9UB  H3   H  HCH2   0   0.241   2.8167   0.2285   1.9514
 9UB  H4   H  HCH2   0   0.220  -3.7452   2.0580   0.1772
 9UB  H5   H  HCH2   0   0.209  -3.5340   3.1136   1.5577
 9UB  H6   H  HCH2   0   0.233  -6.8910   0.5655   1.1407
 9UB  H7   H  HCH2   0   0.234  -5.6686   1.3683   0.1951
 9UB  H8   H  HCH2   0   0.249  -4.7621  -0.9417  -0.4380
 9UB  H9   H  HCH2   0   0.235  -6.1751  -1.6358   0.3149
 9UB  H10  H  H      0   0.221  -7.6786  -0.7415  -1.3652
 9UB  H11  H  HCH3   0   0.233  -7.0666   1.2254  -4.0715
 9UB  H12  H  HCH3   0   0.232  -6.6598  -0.3758  -4.6483
 9UB  H13  H  HCH3   0   0.235  -8.0568  -0.1575  -3.5916
 9UB  H14  H  HCH3   0   0.234  -5.3406  -1.7125   2.4687
 9UB  H15  H  HCH3   0   0.233  -4.5497  -0.7896   3.7377
 9UB  H16  H  HCH3   0   0.224  -6.2650  -0.5334   3.3798
 9UB  H17  H  HCH2   0   0.237  -4.6135   1.1550  -3.4881
 9UB  H18  H  HCH2   0   0.242  -4.2420   0.6645  -1.8530
 9UB  H19  H  H      0   0.215  -2.2226   0.2377  -4.2382
 9UB  H20  H  HCH3   0   0.276   0.2756   0.1935  -2.0318
 9UB  H21  H  HCH3   0   0.220   0.7050  -1.2024  -3.0068
 9UB  H22  H  HCH3   0   0.223   0.0466   0.2481  -3.7780
 9UB  H23  H  HCH2   0   0.226  -2.3841  -2.6555  -1.8576
 9UB  H24  H  HCH2   0   0.238  -0.6702  -2.5599  -1.5484
 9UB  H25  H  HCH2   0   0.250  -1.0129  -0.7323   0.0764
 9UB  H26  H  HCH2   0   0.244  -2.6802  -0.5818  -0.3824
 9UB  H27  H  H      0   0.203  -2.9017  -3.1430   0.3600
 9UB  H28  H  HCH3   0   0.271  -0.9507  -0.4769   2.1694
 9UB  H29  H  HCH3   0   0.226  -1.5701  -1.0940   3.6903
 9UB  H30  H  HCH3   0   0.219  -0.1236  -1.8028   3.0039
 9UB  H31  H  HCH3   0   0.223  -1.5545  -4.0611   3.3513
 9UB  H32  H  HCH3   0   0.227  -3.0214  -3.1860   3.7363
 9UB  H33  H  HCH3   0   0.230  -2.9889  -4.2725   2.3426
 9UB  H34  H  HCH2   0   0.231  -4.0031  -1.7111  -2.6354
 9UB  H35  H  HCH2   0   0.232  -4.2939  -1.1830  -4.2825
 9UB  H36  H  H      0   0.225  -3.2027   0.8919   2.9620
 9UB  H39  H  HCH1   0   0.224   4.7888   1.2658   1.1519
 9UB  H40  H  HCH2   0   0.192   7.0095   1.7888   0.1468
 9UB  H41  H  HCH2   0   0.190   6.4326   1.1939  -1.4098
 9UB  H42  H  HOH1   0   0.451   6.1819   3.4888  -1.1545
 9UB  H43  H  HCH1   0   0.218   6.2900  -0.9582  -0.3181
 9UB  H44  H  HOH1   0   0.460   7.6667  -0.2090   1.1876
 9UB  H45  H  HCH1   0   0.213   4.4605  -1.2121   2.0895
 9UB  H46  H  HOH1   0   0.449   6.1843  -2.7317   1.8831
 9UB  H47  H  HCH1   0   0.263   4.0741  -2.1052  -0.7974
 9UB  H48  H  HNH1   0   0.397   2.6025  -2.7267   1.6503
 9UB  H49  H  HCH3   0   0.284   0.0098  -3.7844   0.7122
 9UB  H50  H  HCH3   0   0.261   0.7858  -5.2201   0.0515
 9UB  H51  H  HCH3   0   0.248   1.3098  -4.5609   1.6127

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
 9UB  O43  C41  double  1.224  0.020  1.224
 9UB  O34  C33  single  1.405  0.020  1.405
 9UB  C41  C42  single  1.507  0.020  1.507
 9UB  C41  N40  single  1.346  0.020  1.346
 9UB  C39  N40  single  1.443  0.020  1.443
 9UB  C39  C30  single  1.542  0.020  1.542
 9UB  C39  C37  single  1.522  0.020  1.522
 9UB  C33  C32  single  1.515  0.020  1.515
 9UB  O31  C30  single  1.411  0.020  1.411
 9UB  O31  C32  single  1.411  0.020  1.411
 9UB  C30  C29  single  1.525  0.020  1.525
 9UB  O38  C37  single  1.407  0.020  1.407
 9UB  C35  C37  single  1.523  0.020  1.523
 9UB  C35  C32  single  1.534  0.020  1.534
 9UB  C35  O36  single  1.414  0.020  1.414
 9UB  O28  P26  deloc   1.502  0.020  1.502
 9UB  C29  P26  single  1.837  0.020  1.837
 9UB  O23  P22  deloc   1.500  0.020  1.500
 9UB  P26  O25  single  1.671  0.020  1.671
 9UB  P26  O27  deloc   1.503  0.020  1.503
 9UB  O25  P22  single  1.626  0.020  1.626
 9UB  P22  O24  deloc   1.502  0.020  1.502
 9UB  P22  O21  single  1.643  0.020  1.643
 9UB  O21  C20  single  1.418  0.020  1.418
 9UB  C20  C19  single  1.498  0.020  1.498
 9UB  C19  C17  double  1.334  0.020  1.334
 9UB  C13  C12  single  1.500  0.020  1.500
 9UB  C14  C12  double  1.335  0.020  1.335
 9UB  C14  C15  single  1.500  0.020  1.500
 9UB  C17  C16  single  1.505  0.020  1.505
 9UB  C17  C18  single  1.501  0.020  1.501
 9UB  C16  C15  single  1.540  0.020  1.540
 9UB  C12  C11  single  1.507  0.020  1.507
 9UB  C11  C10  single  1.539  0.020  1.539
 9UB  C10  C09  single  1.497  0.020  1.497
 9UB  C09  C07  double  1.336  0.020  1.336
 9UB  C07  C06  single  1.506  0.020  1.506
 9UB  C07  C08  single  1.500  0.020  1.500
 9UB  C03  C02  single  1.498  0.020  1.498
 9UB  C06  C05  single  1.535  0.020  1.535
 9UB  C04  C02  double  1.335  0.020  1.335
 9UB  C04  C05  single  1.498  0.020  1.498
 9UB  C02  C01  single  1.500  0.020  1.500
 9UB  C30  H1   single  0.970  0.020  1.090
 9UB  C29  H2   single  0.970  0.020  1.090
 9UB  C29  H3   single  0.970  0.020  1.090
 9UB  C20  H4   single  0.970  0.020  1.090
 9UB  C20  H5   single  0.970  0.020  1.090
 9UB  C16  H6   single  0.970  0.020  1.090
 9UB  C16  H7   single  0.970  0.020  1.090
 9UB  C15  H8   single  0.970  0.020  1.090
 9UB  C15  H9   single  0.970  0.020  1.090
 9UB  C14  H10  single  0.930  0.020  1.080
 9UB  C13  H11  single  0.970  0.020  1.090
 9UB  C13  H12  single  0.970  0.020  1.090
 9UB  C13  H13  single  0.970  0.020  1.090
 9UB  C18  H14  single  0.970  0.020  1.090
 9UB  C18  H15  single  0.970  0.020  1.090
 9UB  C18  H16  single  0.970  0.020  1.090
 9UB  C11  H17  single  0.970  0.020  1.090
 9UB  C11  H18  single  0.970  0.020  1.090
 9UB  C09  H19  single  0.930  0.020  1.080
 9UB  C08  H20  single  0.970  0.020  1.090
 9UB  C08  H21  single  0.970  0.020  1.090
 9UB  C08  H22  single  0.970  0.020  1.090
 9UB  C06  H23  single  0.970  0.020  1.090
 9UB  C06  H24  single  0.970  0.020  1.090
 9UB  C05  H25  single  0.970  0.020  1.090
 9UB  C05  H26  single  0.970  0.020  1.090
 9UB  C04  H27  single  0.930  0.020  1.080
 9UB  C03  H28  single  0.970  0.020  1.090
 9UB  C03  H29  single  0.970  0.020  1.090
 9UB  C03  H30  single  0.970  0.020  1.090
 9UB  C01  H31  single  0.970  0.020  1.090
 9UB  C01  H32  single  0.970  0.020  1.090
 9UB  C01  H33  single  0.970  0.020  1.090
 9UB  C10  H34  single  0.970  0.020  1.090
 9UB  C10  H35  single  0.970  0.020  1.090
 9UB  C19  H36  single  0.930  0.020  1.080
 9UB  C32  H39  single  0.970  0.020  1.090
 9UB  C33  H40  single  0.970  0.020  1.090
 9UB  C33  H41  single  0.970  0.020  1.090
 9UB  O34  H42  single  0.850  0.020  0.980
 9UB  C35  H43  single  0.970  0.020  1.090
 9UB  O36  H44  single  0.850  0.020  0.980
 9UB  C37  H45  single  0.970  0.020  1.090
 9UB  O38  H46  single  0.850  0.020  0.980
 9UB  C39  H47  single  0.970  0.020  1.090
 9UB  N40  H48  single  0.860  0.020  1.020
 9UB  C42  H49  single  0.970  0.020  1.090
 9UB  C42  H50  single  0.970  0.020  1.090
 9UB  C42  H51  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
 9UB  H1   C30  C39  107.47  3.000
 9UB  H1   C30  O31  104.95  3.000
 9UB  C39  C30  O31  108.91  3.000
 9UB  H1   C30  C29  107.26  3.000
 9UB  O31  C30  C29  114.19  3.000
 9UB  C39  C30  C29  113.49  3.000
 9UB  H3   C29  H2   106.54  3.000
 9UB  H3   C29  P26  108.72  3.000
 9UB  H2   C29  P26  108.21  3.000
 9UB  H3   C29  C30  112.76  3.000
 9UB  H2   C29  C30  107.15  3.000
 9UB  P26  C29  C30  113.14  3.000
 9UB  H5   C20  H4   106.10  3.000
 9UB  H5   C20  O21  111.35  3.000
 9UB  H4   C20  O21  107.09  3.000
 9UB  H5   C20  C19  110.04  3.000
 9UB  H4   C20  C19  111.50  3.000
 9UB  O21  C20  C19  110.64  3.000
 9UB  C19  C17  C18  120.57  3.000
 9UB  C18  C17  C16  115.37  3.000
 9UB  C19  C17  C16  124.05  3.000
 9UB  H7   C16  H6   105.60  3.000
 9UB  H7   C16  C15  108.43  3.000
 9UB  H6   C16  C15  108.89  3.000
 9UB  H7   C16  C17  111.40  3.000
 9UB  H6   C16  C17  109.36  3.000
 9UB  C15  C16  C17  112.87  3.000
 9UB  H9   C15  H8   106.04  3.000
 9UB  H9   C15  C14  109.15  3.000
 9UB  H8   C15  C14  111.08  3.000
 9UB  H9   C15  C16  109.64  3.000
 9UB  H8   C15  C16  108.64  3.000
 9UB  C14  C15  C16  112.10  3.000
 9UB  H10  C14  C12  118.29  3.000
 9UB  H10  C14  C15  116.25  3.000
 9UB  C12  C14  C15  125.43  3.000
 9UB  H13  C13  H12  107.88  3.000
 9UB  H13  C13  H11  108.10  3.000
 9UB  H12  C13  H11  106.31  3.000
 9UB  H13  C13  C12  112.11  3.000
 9UB  H12  C13  C12  111.24  3.000
 9UB  H11  C13  C12  110.96  3.000
 9UB  H16  C18  H15  108.42  3.000
 9UB  H16  C18  H14  106.68  3.000
 9UB  H15  C18  H14  107.26  3.000
 9UB  H16  C18  C17  111.41  3.000
 9UB  H15  C18  C17  111.77  3.000
 9UB  H14  C18  C17  111.08  3.000
 9UB  C11  C12  C13  115.74  3.000
 9UB  C11  C12  C14  122.42  3.000
 9UB  C13  C12  C14  121.82  3.000
 9UB  H18  C11  H17  106.02  3.000
 9UB  H18  C11  C10  108.58  3.000
 9UB  H17  C11  C10  109.05  3.000
 9UB  H18  C11  C12  111.15  3.000
 9UB  H17  C11  C12  109.47  3.000
 9UB  C10  C11  C12  112.36  3.000
 9UB  H19  C09  C10  115.04  3.000
 9UB  H19  C09  C07  118.00  3.000
 9UB  C10  C09  C07  126.83  3.000
 9UB  H22  C08  H21  108.22  3.000
 9UB  H22  C08  H20  107.45  3.000
 9UB  H21  C08  H20  106.75  3.000
 9UB  H22  C08  C07  111.87  3.000
 9UB  H21  C08  C07  111.25  3.000
 9UB  H20  C08  C07  111.08  3.000
 9UB  C06  C07  C08  115.57  3.000
 9UB  C08  C07  C09  121.33  3.000
 9UB  C06  C07  C09  123.05  3.000
 9UB  H24  C06  H23  105.76  3.000
 9UB  H24  C06  C05  109.32  3.000
 9UB  H23  C06  C05  108.55  3.000
 9UB  H24  C06  C07  109.25  3.000
 9UB  H23  C06  C07  110.69  3.000
 9UB  C05  C06  C07  113.00  3.000
 9UB  H26  C05  H25  105.15  3.000
 9UB  H26  C05  C04  109.82  3.000
 9UB  H25  C05  C04  111.64  3.000
 9UB  H26  C05  C06  108.71  3.000
 9UB  H25  C05  C06  110.17  3.000
 9UB  C04  C05  C06  111.15  3.000
 9UB  H27  C04  C02  117.12  3.000
 9UB  H27  C04  C05  114.69  3.000
 9UB  C02  C04  C05  128.19  3.000
 9UB  H30  C03  H29  106.32  3.000
 9UB  H30  C03  H28  108.61  3.000
 9UB  H29  C03  H28  107.24  3.000
 9UB  H30  C03  C02  110.79  3.000
 9UB  H29  C03  C02  110.16  3.000
 9UB  H28  C03  C02  113.40  3.000
 9UB  C01  C02  C03  114.79  3.000
 9UB  C01  C02  C04  120.97  3.000
 9UB  C03  C02  C04  124.22  3.000
 9UB  H33  C01  H32  108.09  3.000
 9UB  H33  C01  H31  107.96  3.000
 9UB  H32  C01  H31  106.35  3.000
 9UB  H33  C01  C02  112.13  3.000
 9UB  H32  C01  C02  111.21  3.000
 9UB  H31  C01  C02  110.86  3.000
 9UB  H35  C10  H34  106.62  3.000
 9UB  H35  C10  C09  110.24  3.000
 9UB  H34  C10  C09  111.19  3.000
 9UB  H35  C10  C11  108.92  3.000
 9UB  H34  C10  C11  108.48  3.000
 9UB  C09  C10  C11  111.25  3.000
 9UB  H36  C19  C17  118.51  3.000
 9UB  H36  C19  C20  113.79  3.000
 9UB  C17  C19  C20  127.70  3.000
 9UB  P22  O21  C20  118.43  3.000
 9UB  O25  P22  O24  107.35  3.000
 9UB  O24  P22  O23  119.31  3.000
 9UB  O25  P22  O23  111.06  3.000
 9UB  O24  P22  O21  109.50  3.000
 9UB  O25  P22  O21   98.42  3.000
 9UB  O23  P22  O21  109.18  3.000
 9UB  P26  O25  P22  127.83  3.000
 9UB  O28  P26  O27  120.49  3.000
 9UB  O27  P26  O25  109.87  3.000
 9UB  O28  P26  O25  107.21  3.000
 9UB  O27  P26  C29  109.75  3.000
 9UB  O25  P26  C29   96.31  3.000
 9UB  O28  P26  C29  110.46  3.000
 9UB  C32  O31  C30  115.64  3.000
 9UB  H39  C32  C35  109.56  3.000
 9UB  H39  C32  C33  109.14  3.000
 9UB  C35  C32  C33  109.76  3.000
 9UB  H39  C32  O31  110.84  3.000
 9UB  C35  C32  O31  110.01  3.000
 9UB  C33  C32  O31  107.50  3.000
 9UB  H41  C33  H40  106.76  3.000
 9UB  H41  C33  O34  111.78  3.000
 9UB  H40  C33  O34  111.32  3.000
 9UB  H41  C33  C32  108.29  3.000
 9UB  H40  C33  C32  108.14  3.000
 9UB  O34  C33  C32  110.39  3.000
 9UB  H42  O34  C33  107.42  3.000
 9UB  H43  C35  C37  107.64  3.000
 9UB  H43  C35  O36  110.70  3.000
 9UB  C37  C35  O36  107.05  3.000
 9UB  H43  C35  C32  108.29  3.000
 9UB  O36  C35  C32  111.71  3.000
 9UB  C37  C35  C32  111.39  3.000
 9UB  H44  O36  C35  109.20  3.000
 9UB  H45  C37  C39  109.20  3.000
 9UB  H45  C37  O38  110.13  3.000
 9UB  C39  C37  O38  108.41  3.000
 9UB  H45  C37  C35  107.93  3.000
 9UB  O38  C37  C35  111.38  3.000
 9UB  C39  C37  C35  109.76  3.000
 9UB  H46  O38  C37  107.58  3.000
 9UB  H47  C39  N40  107.88  3.000
 9UB  H47  C39  C37  108.10  3.000
 9UB  N40  C39  C37  110.22  3.000
 9UB  H47  C39  C30  107.36  3.000
 9UB  C37  C39  C30  110.61  3.000
 9UB  N40  C39  C30  112.50  3.000
 9UB  H48  N40  C41  118.13  3.000
 9UB  H48  N40  C39  117.97  3.000
 9UB  C41  N40  C39  123.88  3.000
 9UB  O43  C41  C42  122.36  3.000
 9UB  C42  C41  N40  114.82  3.000
 9UB  O43  C41  N40  122.80  3.000
 9UB  H51  C42  H50  109.14  3.000
 9UB  H51  C42  H49  107.69  3.000
 9UB  H50  C42  H49  107.68  3.000
 9UB  H51  C42  C41  112.82  3.000
 9UB  H50  C42  C41  110.19  3.000
 9UB  H49  C42  C41  109.17  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
 9UB  CONST_01  O43  C41  N40  C39     0.00   0.0  0
 9UB  CONST_02  C42  C41  N40  C39   180.00   0.0  0
 9UB  CONST_03  H48  N40  C41  C42     0.00   0.0  0
 9UB  Var_01    O28  P26  C29  C30   -89.84  30.0  3
 9UB  Var_02    C16  C17  C19  C20    -0.78   0.0  2
 9UB  Var_03    C13  C12  C14  C15  -179.83   0.0  2
 9UB  Var_04    C10  C09  C07  C08  -173.89   0.0  2
 9UB  Var_05    C03  C02  C04  C05     0.89   0.0  2
 9UB  Var_06    O23  P22  O21  C20   -88.05  30.0  2
 9UB  Var_07    O21  C20  C19  C17  -135.48  30.0  2
 9UB  Var_08    C14  C15  C16  C17  -172.52  30.0  3
 9UB  Var_09    C12  C14  C15  C16    93.75  30.0  2
 9UB  Var_10    C19  C17  C16  C15   109.19  30.0  1
 9UB  Var_11    C10  C11  C12  C14    90.08  30.0  3
 9UB  Var_12    C09  C10  C11  C12  -178.50  30.0  3
 9UB  Var_13    C07  C09  C10  C11   109.27  30.0  3
 9UB  Var_14    C05  C06  C07  C09   -90.04  30.0  3
 9UB  Var_15    C04  C05  C06  C07   169.78  30.0  3
 9UB  Var_16    C02  C04  C05  C06   141.35  30.0  2
 9UB  Var_17    H14  C18  C17  C16    58.81  30.0  3
 9UB  Var_18    H11  C13  C12  C14   118.78  30.0  3
 9UB  Var_19    H20  C08  C07  C09   111.52  30.0  3
 9UB  Var_20    H28  C03  C02  C04    12.63  30.0  3
 9UB  Var_21    H31  C01  C02  C04   121.83  30.0  3
 9UB  Var_22    H49  C42  C41  N40    92.93  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
 9UB  chir_01  C30  C39  O31  C29  positiv
 9UB  chir_04  C32  C33  O31  C35  negativ
 9UB  chir_05  C35  O36  C32  C37  positiv
 9UB  chir_06  C37  O38  C35  C39  negativ
 9UB  chir_07  C39  N40  C30  C37  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
 9UB  plan-1  C39  0.020
 9UB  plan-1  N40  0.020
 9UB  plan-1  C41  0.020
 9UB  plan-1  C42  0.020
 9UB  plan-1  O43  0.020
 9UB  plan-1  H48  0.020
 9UB  plan-2  C20  0.020
 9UB  plan-2  C17  0.020
 9UB  plan-2  C16  0.020
 9UB  plan-2  C18  0.020
 9UB  plan-2  C19  0.020
 9UB  plan-2  H36  0.020
 9UB  plan-3  C15  0.020
 9UB  plan-3  C14  0.020
 9UB  plan-3  C13  0.020
 9UB  plan-3  C12  0.020
 9UB  plan-3  C11  0.020
 9UB  plan-3  H10  0.020
 9UB  plan-4  C09  0.020
 9UB  plan-4  C08  0.020
 9UB  plan-4  C07  0.020
 9UB  plan-4  C06  0.020
 9UB  plan-4  C10  0.020
 9UB  plan-4  H19  0.020
 9UB  plan-5  C05  0.020
 9UB  plan-5  C04  0.020
 9UB  plan-5  C03  0.020
 9UB  plan-5  C02  0.020
 9UB  plan-5  C01  0.020
 9UB  plan-5  H27  0.020

