# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 14:03:58 2020
#   Inital geometry file: a 267 line input string
#   Ligand name: (~{E})-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-13-methyl-tetradec-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H]1O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(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
 9LH  9LH  (~{E})-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-13-methyl-tetradec-2-enamide  ligand  120  58  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9LH
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
 9LH  C2   C  CH1   0   0.046   -3.2146  -1.8176  -0.3565
 9LH  C1   C  CH2   0  -0.526   -4.5835  -1.6759   0.3013
 9LH  O2   O  O2    0  -0.512   -0.2460  -0.5290   1.0703
 9LH  O3   O  O2    0  -0.495   -1.0590   1.6306   0.7566
 9LH  N    N  NH1   0  -0.637    2.1101   0.3859   2.1231
 9LH  C3   C  CH1   0   0.347   -0.9919  -1.1604   0.0894
 9LH  C4   C  CH1   0   0.278    0.0655   0.8229   0.8558
 9LH  C5   C  CH1   0  -0.018   -1.8744   1.7210   1.9185
 9LH  C6   C  CH2   0  -0.170   -3.0250   2.6446   1.5845
 9LH  C37  C  CR6   0   0.741   -8.6519   2.6245  -0.1390
 9LH  N3   N  NR16  0  -0.735   -8.1954   3.8532  -0.5367
 9LH  C36  C  CR6   0   0.574   -7.0359   4.1532  -1.2349
 9LH  O14  O  O     0  -0.457   -6.7632   5.3032  -1.5199
 9LH  C35  C  CR16  0  -0.543   -6.2431   2.9899  -1.5546
 9LH  C34  C  CR16  0   0.109   -6.6748   1.7741  -1.1834
 9LH  N2   N  NR6   0  -0.564   -7.8379   1.5650  -0.4999
 9LH  C31  C  CH1   0   0.202   -8.2301   0.2117  -0.1388
 9LH  O11  O  O2    0  -0.497   -7.1678  -0.4151   0.5236
 9LH  C32  C  CH1   0  -0.041   -8.5481  -0.6847  -1.3300
 9LH  O12  O  OH1   0  -0.653   -9.8457  -0.4359  -1.7788
 9LH  C33  C  CH1   0  -0.029   -8.3222  -2.0648  -0.7089
 9LH  O13  O  OH1   0  -0.670   -9.3977  -2.4185   0.1247
 9LH  C30  C  CH1   0  -0.001   -7.0980  -1.8007   0.1639
 9LH  C    C  CH1   0   0.002   -5.7715  -2.1198  -0.5417
 9LH  O    O  OH1   0  -0.660   -5.7620  -3.4989  -0.8401
 9LH  C29  C  CH1   0  -0.010   -2.7929  -3.2395  -0.7123
 9LH  O10  O  OH1   0  -0.674   -2.9882  -4.0637   0.4113
 9LH  C28  C  CH1   0  -0.005   -1.3301  -3.2638  -1.1687
 9LH  O9   O  OH1   0  -0.661   -0.8729  -4.5865  -1.3173
 9LH  C12  C  CH1   0  -0.129   -0.4189  -2.5555  -0.1708
 9LH  C9   C  CH1   0  -0.171    0.9715   1.2577   2.0074
 9LH  C10  C  C     0   0.528    3.3795   0.8244   2.2165
 9LH  O7   O  O     0  -0.506    3.6913   2.0062   2.1605
 9LH  C11  C  CH3   0  -0.791    4.4177  -0.2558   2.3855
 9LH  C8   C  CH1   0   0.047    0.1752   1.3467   3.3071
 9LH  O6   O  OH1   0  -0.663    1.0274   1.8557   4.2988
 9LH  C7   C  CH1   0  -0.000   -1.0416   2.2412   3.0938
 9LH  O5   O  OH1   0  -0.674   -1.7811   2.2365   4.2958
 9LH  O4   O  OH1   0  -0.656   -3.7946   2.0692   0.5563
 9LH  O1   O  O2    0  -0.486   -2.2974  -1.2641   0.5689
 9LH  N1   N  NH1   0  -0.664    0.9226  -2.4851  -0.6874
 9LH  C13  C  C     0   0.578    2.0394  -2.6855   0.0392
 9LH  O8   O  O     0  -0.509    2.0275  -2.8821   1.2507
 9LH  C14  C  C1    0  -0.407    3.2825  -2.6712  -0.7663
 9LH  C15  C  C1    0  -0.140    4.4771  -2.9042  -0.2266
 9LH  C16  C  CH2   0  -0.487    5.7643  -2.9136  -0.9767
 9LH  C17  C  CH2   0  -0.424    6.6619  -1.7363  -0.5878
 9LH  C18  C  CH2   0  -0.411    8.0453  -1.8195  -1.2204
 9LH  C19  C  CH2   0  -0.413    8.9085  -0.6008  -0.9203
 9LH  C20  C  CH2   0  -0.412   10.3313  -0.7263  -1.4503
 9LH  C21  C  CH2   0  -0.412   11.1843   0.5065  -1.1790
 9LH  C22  C  CH2   0  -0.409   12.6273   0.3537  -1.6425
 9LH  C23  C  CH2   0  -0.420   13.4839   1.5844  -1.3699
 9LH  C24  C  CH2   0  -0.396   14.9302   1.4032  -1.8142
 9LH  C25  C  CH1   0  -0.229   15.8256   2.6295  -1.6292
 9LH  C27  C  CH3   0  -0.658   15.9759   3.0207  -0.1619
 9LH  C26  C  CH3   0  -0.652   17.1957   2.3806  -2.2524
 9LH  H1   H  HCH1  0   0.227   -3.2041  -1.2281  -1.2866
 9LH  H2   H  HCH2  0   0.243   -4.5925  -2.2188   1.2524
 9LH  H3   H  HCH2  0   0.274   -4.7014  -0.6183   0.5453
 9LH  H4   H  HNH1  0   0.405    1.9388  -0.6081   2.1732
 9LH  H5   H  HCH1  0   0.193   -0.9740  -0.5836  -0.8532
 9LH  H6   H  HCH1  0   0.255    0.5942   0.9375  -0.0976
 9LH  H7   H  HCH1  0   0.237   -2.2818   0.7361   2.1768
 9LH  H8   H  HCH2  0   0.203   -3.6198   2.7916   2.4938
 9LH  H9   H  HCH2  0   0.197   -2.6282   3.6282   1.2953
 9LH  H11  H  HCR6  0   0.306   -5.3225   3.1029  -2.1063
 9LH  H12  H  HCR6  0   0.319   -6.0952   0.8921  -1.4139
 9LH  H14  H  HCH1  0   0.249   -7.8069  -0.5283  -2.1258
 9LH  H15  H  HOH1  0   0.470   -9.9388  -0.7813  -2.6723
 9LH  H16  H  HCH1  0   0.256   -8.1324  -2.8316  -1.4679
 9LH  H17  H  HOH1  0   0.449  -10.2147  -2.2656  -0.3643
 9LH  H18  H  HCH1  0   0.255   -7.1467  -2.4011   1.0799
 9LH  H19  H  HCH1  0   0.227   -5.7447  -1.5983  -1.5071
 9LH  H20  H  HOH1  0   0.450   -5.3886  -3.9762  -0.0901
 9LH  H21  H  HCH1  0   0.238   -3.3992  -3.5764  -1.5636
 9LH  H22  H  HOH1  0   0.451   -2.5800  -4.9164   0.2225
 9LH  H23  H  HCH1  0   0.229   -1.2797  -2.7216  -2.1255
 9LH  H24  H  HOH1  0   0.461   -1.2498  -4.9541  -2.1237
 9LH  H25  H  HCH1  0   0.270   -0.4033  -3.1072   0.7723
 9LH  H26  H  HCH1  0   0.278    1.3440   2.2547   1.7614
 9LH  H27  H  HCH3  0   0.262    5.1300  -0.2026   1.5627
 9LH  H28  H  HCH3  0   0.267    4.9726  -0.0820   3.3073
 9LH  H29  H  HCH3  0   0.246    4.0018  -1.2603   2.4162
 9LH  H30  H  HCH1  0   0.213   -0.1815   0.3409   3.5788
 9LH  H31  H  HOH1  0   0.450    0.5270   1.8994   5.1205
 9LH  H32  H  HCH1  0   0.223   -0.6825   3.2535   2.8564
 9LH  H33  H  HOH1  0   0.462   -2.2293   3.0809   4.3948
 9LH  H34  H  HOH1  0   0.458   -4.5551   2.6359   0.3996
 9LH  H35  H  HNH1  0   0.403    1.0295  -2.3384  -1.6794
 9LH  H36  H  H     0   0.259    3.1942  -2.4867  -1.8327
 9LH  H37  H  H     0   0.256    4.5424  -3.0903   0.8417
 9LH  H38  H  HCH2  0   0.241    6.2912  -3.8473  -0.7550
 9LH  H39  H  HCH2  0   0.238    5.5798  -2.8966  -2.0536
 9LH  H40  H  HCH2  0   0.222    6.1729  -0.8033  -0.8848
 9LH  H41  H  HCH2  0   0.221    6.7677  -1.6978   0.5011
 9LH  H42  H  HCH2  0   0.212    8.5491  -2.7224  -0.8591
 9LH  H43  H  HCH2  0   0.213    7.9469  -1.9389  -2.3046
 9LH  H44  H  HCH2  0   0.209    8.4359   0.2908  -1.3466
 9LH  H45  H  HCH2  0   0.208    8.9415  -0.4357   0.1624
 9LH  H46  H  HCH2  0   0.207   10.8080  -1.6028  -0.9972
 9LH  H47  H  HCH2  0   0.207   10.3052  -0.9210  -2.5281
 9LH  H48  H  HCH2  0   0.207   10.7329   1.3761  -1.6693
 9LH  H49  H  HCH2  0   0.206   11.1713   0.7262  -0.1054
 9LH  H50  H  HCH2  0   0.206   13.0755  -0.5144  -1.1461
 9LH  H51  H  HCH2  0   0.206   12.6450   0.1288  -2.7148
 9LH  H52  H  HCH2  0   0.205   13.0514   2.4503  -1.8842
 9LH  H53  H  HCH2  0   0.212   13.4421   1.8163  -0.3010
 9LH  H54  H  HCH2  0   0.201   15.3724   0.5553  -1.2763
 9LH  H55  H  HCH2  0   0.211   14.9380   1.1219  -2.8734
 9LH  H56  H  HCH1  0   0.207   15.3588   3.4683  -2.1605
 9LH  H57  H  HCH3  0   0.227   15.0265   3.3051   0.2927
 9LH  H58  H  HCH3  0   0.210   16.3859   2.1905   0.4194
 9LH  H59  H  HCH3  0   0.223   16.6556   3.8678  -0.0503
 9LH  H60  H  HCH3  0   0.222   17.1132   2.1312  -3.3119
 9LH  H61  H  HCH3  0   0.223   17.8394   3.2576  -2.1660
 9LH  H62  H  HCH3  0   0.211   17.7034   1.5491  -1.7563
 9LH  H13  H  HCH1  0   0.275   -9.1055   0.3034   0.5068
 9LH  H10  H  HNR6  0   0.429   -8.7907   4.6336  -0.2854
 9LH  O15  O  O     0  -0.471   -9.6872   2.4904   0.4765

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
 9LH  O14  C36  double  1.216  0.020  1.216
 9LH  C36  N3   single  1.386  0.020  1.386
 9LH  C36  C35  single  1.444  0.020  1.444
 9LH  N3   C37  single  1.370  0.020  1.370
 9LH  C35  C34  double  1.343  0.020  1.343
 9LH  C37  O15  double  1.212  0.020  1.212
 9LH  C37  N2   single  1.384  0.020  1.384
 9LH  C34  N2   single  1.365  0.020  1.365
 9LH  N2   C31  single  1.454  0.020  1.454
 9LH  C31  C32  single  1.524  0.020  1.524
 9LH  C31  O11  single  1.400  0.020  1.400
 9LH  C32  O12  single  1.395  0.020  1.395
 9LH  C32  C33  single  1.530  0.020  1.530
 9LH  O11  C30  single  1.433  0.020  1.433
 9LH  C6   O4   single  1.407  0.020  1.407
 9LH  C6   C5   single  1.513  0.020  1.513
 9LH  C33  C30  single  1.527  0.020  1.527
 9LH  C33  O13  single  1.406  0.020  1.406
 9LH  O5   C7   single  1.411  0.020  1.411
 9LH  C30  C    single  1.536  0.020  1.536
 9LH  O    C    single  1.411  0.020  1.411
 9LH  C7   C5   single  1.532  0.020  1.532
 9LH  C7   C8   single  1.525  0.020  1.525
 9LH  C5   O3   single  1.422  0.020  1.422
 9LH  C    C1   single  1.523  0.020  1.523
 9LH  O3   C4   single  1.388  0.020  1.388
 9LH  O6   C8   single  1.403  0.020  1.403
 9LH  C8   C9   single  1.527  0.020  1.527
 9LH  C4   C9   single  1.528  0.020  1.528
 9LH  C4   O2   single  1.404  0.020  1.404
 9LH  C9   N    single  1.439  0.020  1.439
 9LH  C1   C2   single  1.525  0.020  1.525
 9LH  O7   C10  double  1.223  0.020  1.223
 9LH  O1   C2   single  1.416  0.020  1.416
 9LH  O1   C3   single  1.395  0.020  1.395
 9LH  C2   C29  single  1.525  0.020  1.525
 9LH  O2   C3   single  1.385  0.020  1.385
 9LH  C3   C12  single  1.531  0.020  1.531
 9LH  N    C10  single  1.346  0.020  1.346
 9LH  C10  C11  single  1.508  0.020  1.508
 9LH  C29  C28  single  1.533  0.020  1.533
 9LH  C29  O10  single  1.407  0.020  1.407
 9LH  C12  C28  single  1.526  0.020  1.526
 9LH  C12  N1   single  1.439  0.020  1.439
 9LH  C28  O9   single  1.407  0.020  1.407
 9LH  N1   C13  single  1.347  0.020  1.347
 9LH  C13  C14  single  1.481  0.020  1.481
 9LH  C13  O8   double  1.227  0.020  1.227
 9LH  C14  C15  double  1.331  0.020  1.331
 9LH  C15  C16  single  1.490  0.020  1.490
 9LH  C22  C21  single  1.523  0.020  1.523
 9LH  C22  C23  single  1.524  0.020  1.524
 9LH  C16  C17  single  1.531  0.020  1.531
 9LH  C27  C25  single  1.526  0.020  1.526
 9LH  C24  C23  single  1.524  0.020  1.524
 9LH  C24  C25  single  1.530  0.020  1.530
 9LH  C18  C17  single  1.523  0.020  1.523
 9LH  C18  C19  single  1.523  0.020  1.523
 9LH  C21  C20  single  1.524  0.020  1.524
 9LH  C25  C26  single  1.526  0.020  1.526
 9LH  C20  C19  single  1.523  0.020  1.523
 9LH  C2   H1   single  0.970  0.020  1.090
 9LH  C1   H2   single  0.970  0.020  1.090
 9LH  C1   H3   single  0.970  0.020  1.090
 9LH  N    H4   single  0.860  0.020  1.020
 9LH  C3   H5   single  0.970  0.020  1.090
 9LH  C4   H6   single  0.970  0.020  1.090
 9LH  C5   H7   single  0.970  0.020  1.090
 9LH  C6   H8   single  0.970  0.020  1.090
 9LH  C6   H9   single  0.970  0.020  1.090
 9LH  N3   H10  single  0.860  0.020  1.020
 9LH  C35  H11  single  0.930  0.020  1.080
 9LH  C34  H12  single  0.930  0.020  1.080
 9LH  C31  H13  single  0.970  0.020  1.090
 9LH  C32  H14  single  0.970  0.020  1.090
 9LH  O12  H15  single  0.850  0.020  0.980
 9LH  C33  H16  single  0.970  0.020  1.090
 9LH  O13  H17  single  0.850  0.020  0.980
 9LH  C30  H18  single  0.970  0.020  1.090
 9LH  C    H19  single  0.970  0.020  1.090
 9LH  O    H20  single  0.850  0.020  0.980
 9LH  C29  H21  single  0.970  0.020  1.090
 9LH  O10  H22  single  0.850  0.020  0.980
 9LH  C28  H23  single  0.970  0.020  1.090
 9LH  O9   H24  single  0.850  0.020  0.980
 9LH  C12  H25  single  0.970  0.020  1.090
 9LH  C9   H26  single  0.970  0.020  1.090
 9LH  C11  H27  single  0.970  0.020  1.090
 9LH  C11  H28  single  0.970  0.020  1.090
 9LH  C11  H29  single  0.970  0.020  1.090
 9LH  C8   H30  single  0.970  0.020  1.090
 9LH  O6   H31  single  0.850  0.020  0.980
 9LH  C7   H32  single  0.970  0.020  1.090
 9LH  O5   H33  single  0.850  0.020  0.980
 9LH  O4   H34  single  0.850  0.020  0.980
 9LH  N1   H35  single  0.860  0.020  1.020
 9LH  C14  H36  single  0.930  0.020  1.080
 9LH  C15  H37  single  0.930  0.020  1.080
 9LH  C16  H38  single  0.970  0.020  1.090
 9LH  C16  H39  single  0.970  0.020  1.090
 9LH  C17  H40  single  0.970  0.020  1.090
 9LH  C17  H41  single  0.970  0.020  1.090
 9LH  C18  H42  single  0.970  0.020  1.090
 9LH  C18  H43  single  0.970  0.020  1.090
 9LH  C19  H44  single  0.970  0.020  1.090
 9LH  C19  H45  single  0.970  0.020  1.090
 9LH  C20  H46  single  0.970  0.020  1.090
 9LH  C20  H47  single  0.970  0.020  1.090
 9LH  C21  H48  single  0.970  0.020  1.090
 9LH  C21  H49  single  0.970  0.020  1.090
 9LH  C22  H50  single  0.970  0.020  1.090
 9LH  C22  H51  single  0.970  0.020  1.090
 9LH  C23  H52  single  0.970  0.020  1.090
 9LH  C23  H53  single  0.970  0.020  1.090
 9LH  C24  H54  single  0.970  0.020  1.090
 9LH  C24  H55  single  0.970  0.020  1.090
 9LH  C25  H56  single  0.970  0.020  1.090
 9LH  C27  H57  single  0.970  0.020  1.090
 9LH  C27  H58  single  0.970  0.020  1.090
 9LH  C27  H59  single  0.970  0.020  1.090
 9LH  C26  H60  single  0.970  0.020  1.090
 9LH  C26  H61  single  0.970  0.020  1.090
 9LH  C26  H62  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
 9LH  H1   C2   O1   109.67  3.000
 9LH  H1   C2   C29  107.42  3.000
 9LH  O1   C2   C29  109.74  3.000
 9LH  H1   C2   C1   108.85  3.000
 9LH  C29  C2   C1   115.80  3.000
 9LH  O1   C2   C1   105.26  3.000
 9LH  H3   C1   H2   106.58  3.000
 9LH  H3   C1   C    108.77  3.000
 9LH  H2   C1   C    109.26  3.000
 9LH  H3   C1   C2   106.46  3.000
 9LH  H2   C1   C2   109.62  3.000
 9LH  C    C1   C2   115.74  3.000
 9LH  C4   O2   C3   116.77  3.000
 9LH  C5   O3   C4   116.30  3.000
 9LH  H4   N    C10  118.50  3.000
 9LH  H4   N    C9   117.79  3.000
 9LH  C10  N    C9   123.67  3.000
 9LH  H5   C3   O1   110.32  3.000
 9LH  H5   C3   C12  108.94  3.000
 9LH  O1   C3   C12  109.95  3.000
 9LH  H5   C3   O2   110.95  3.000
 9LH  C12  C3   O2   109.54  3.000
 9LH  O1   C3   O2   107.13  3.000
 9LH  H6   C4   C9   109.85  3.000
 9LH  H6   C4   O3   105.53  3.000
 9LH  C9   C4   O3   111.63  3.000
 9LH  H6   C4   O2   109.91  3.000
 9LH  C9   C4   O2   106.88  3.000
 9LH  O3   C4   O2   113.05  3.000
 9LH  H7   C5   C7   109.04  3.000
 9LH  H7   C5   C6   108.53  3.000
 9LH  C7   C5   C6   112.06  3.000
 9LH  H7   C5   O3   110.38  3.000
 9LH  C7   C5   O3   109.68  3.000
 9LH  C6   C5   O3   107.13  3.000
 9LH  H9   C6   H8   107.10  3.000
 9LH  H9   C6   O4   111.78  3.000
 9LH  H8   C6   O4   111.35  3.000
 9LH  H9   C6   C5   109.25  3.000
 9LH  H8   C6   C5   108.15  3.000
 9LH  O4   C6   C5   109.12  3.000
 9LH  N2   C37  N3   114.52  3.000
 9LH  N2   C37  O15  123.38  3.000
 9LH  N3   C37  O15  122.10  3.000
 9LH  H10  N3   C36  116.72  3.000
 9LH  H10  N3   C37  115.03  3.000
 9LH  C36  N3   C37  128.25  3.000
 9LH  C35  C36  O14  125.95  3.000
 9LH  C35  C36  N3   113.36  3.000
 9LH  O14  C36  N3   120.69  3.000
 9LH  H11  C35  C34  120.70  3.000
 9LH  H11  C35  C36  119.82  3.000
 9LH  C34  C35  C36  119.46  3.000
 9LH  H12  C34  N2   116.03  3.000
 9LH  H12  C34  C35  120.52  3.000
 9LH  N2   C34  C35  123.45  3.000
 9LH  C31  N2   C34  119.77  3.000
 9LH  C31  N2   C37  119.27  3.000
 9LH  C34  N2   C37  120.96  3.000
 9LH  H13  C31  C32  110.14  3.000
 9LH  H13  C31  O11  111.49  3.000
 9LH  C32  C31  O11  105.35  3.000
 9LH  H13  C31  N2   106.55  3.000
 9LH  O11  C31  N2   109.23  3.000
 9LH  C32  C31  N2   114.17  3.000
 9LH  C30  O11  C31  110.55  3.000
 9LH  H14  C32  C33  108.83  3.000
 9LH  H14  C32  O12  111.66  3.000
 9LH  C33  C32  O12  115.38  3.000
 9LH  H14  C32  C31  109.97  3.000
 9LH  C33  C32  C31  100.51  3.000
 9LH  O12  C32  C31  109.91  3.000
 9LH  H15  O12  C32  108.94  3.000
 9LH  H16  C33  C30  112.23  3.000
 9LH  H16  C33  O13  111.54  3.000
 9LH  C30  C33  O13  108.54  3.000
 9LH  H16  C33  C32  112.06  3.000
 9LH  O13  C33  C32  110.77  3.000
 9LH  C30  C33  C32  101.21  3.000
 9LH  H17  O13  C33  107.92  3.000
 9LH  H18  C30  C    107.96  3.000
 9LH  H18  C30  C33  110.33  3.000
 9LH  C    C30  C33  113.20  3.000
 9LH  H18  C30  O11  108.52  3.000
 9LH  C    C30  O11  110.99  3.000
 9LH  C33  C30  O11  105.76  3.000
 9LH  H19  C    O    106.16  3.000
 9LH  H19  C    C30  109.05  3.000
 9LH  O    C    C30  107.82  3.000
 9LH  H19  C    C1   109.23  3.000
 9LH  O    C    C1   113.37  3.000
 9LH  C30  C    C1   111.03  3.000
 9LH  H20  O    C    108.78  3.000
 9LH  H21  C29  C28  106.93  3.000
 9LH  H21  C29  O10  111.27  3.000
 9LH  C28  C29  O10  111.16  3.000
 9LH  H21  C29  C2   108.32  3.000
 9LH  O10  C29  C2   108.75  3.000
 9LH  C28  C29  C2   110.37  3.000
 9LH  H22  O10  C29  107.63  3.000
 9LH  H23  C28  C12  108.20  3.000
 9LH  H23  C28  O9   110.87  3.000
 9LH  C12  C28  O9   108.14  3.000
 9LH  H23  C28  C29  107.14  3.000
 9LH  O9   C28  C29  110.89  3.000
 9LH  C12  C28  C29  111.59  3.000
 9LH  H24  O9   C28  108.67  3.000
 9LH  H25  C12  N1   108.73  3.000
 9LH  H25  C12  C28  109.79  3.000
 9LH  N1   C12  C28  110.16  3.000
 9LH  H25  C12  C3   108.59  3.000
 9LH  N1   C12  C3   111.43  3.000
 9LH  C28  C12  C3   108.10  3.000
 9LH  H26  C9   C8   108.44  3.000
 9LH  H26  C9   C4   106.99  3.000
 9LH  C8   C9   C4   110.41  3.000
 9LH  H26  C9   N    107.54  3.000
 9LH  C4   C9   N    110.94  3.000
 9LH  C8   C9   N    112.31  3.000
 9LH  C11  C10  O7   121.45  3.000
 9LH  C11  C10  N    115.07  3.000
 9LH  O7   C10  N    123.49  3.000
 9LH  H29  C11  H28  108.55  3.000
 9LH  H29  C11  H27  108.44  3.000
 9LH  H28  C11  H27  107.34  3.000
 9LH  H29  C11  C10  113.68  3.000
 9LH  H28  C11  C10  109.34  3.000
 9LH  H27  C11  C10  109.30  3.000
 9LH  H30  C8   C7   108.17  3.000
 9LH  H30  C8   O6   110.71  3.000
 9LH  C7   C8   O6   111.76  3.000
 9LH  H30  C8   C9   109.01  3.000
 9LH  O6   C8   C9   107.82  3.000
 9LH  C7   C8   C9   109.34  3.000
 9LH  H31  O6   C8   107.69  3.000
 9LH  H32  C7   O5   110.97  3.000
 9LH  H32  C7   C8   108.03  3.000
 9LH  O5   C7   C8   107.28  3.000
 9LH  H32  C7   C5   108.93  3.000
 9LH  C8   C7   C5   109.99  3.000
 9LH  O5   C7   C5   111.57  3.000
 9LH  H33  O5   C7   109.22  3.000
 9LH  H34  O4   C6   108.10  3.000
 9LH  C3   O1   C2   114.26  3.000
 9LH  H35  N1   C13  117.66  3.000
 9LH  H35  N1   C12  117.32  3.000
 9LH  C13  N1   C12  124.88  3.000
 9LH  C14  C13  O8   123.12  3.000
 9LH  O8   C13  N1   123.23  3.000
 9LH  C14  C13  N1   113.64  3.000
 9LH  H36  C14  C15  120.05  3.000
 9LH  H36  C14  C13  117.87  3.000
 9LH  C15  C14  C13  122.06  3.000
 9LH  H37  C15  C16  116.24  3.000
 9LH  H37  C15  C14  118.85  3.000
 9LH  C16  C15  C14  124.90  3.000
 9LH  H39  C16  H38  107.11  3.000
 9LH  H39  C16  C17  109.72  3.000
 9LH  H38  C16  C17  108.80  3.000
 9LH  H39  C16  C15  110.50  3.000
 9LH  H38  C16  C15  108.62  3.000
 9LH  C17  C16  C15  111.95  3.000
 9LH  H41  C17  H40  106.45  3.000
 9LH  H41  C17  C18  109.10  3.000
 9LH  H40  C17  C18  109.86  3.000
 9LH  H41  C17  C16  109.66  3.000
 9LH  H40  C17  C16  108.95  3.000
 9LH  C18  C17  C16  112.64  3.000
 9LH  H43  C18  H42  106.14  3.000
 9LH  H43  C18  C19  109.46  3.000
 9LH  H42  C18  C19  109.50  3.000
 9LH  H43  C18  C17  109.60  3.000
 9LH  H42  C18  C17  109.01  3.000
 9LH  C19  C18  C17  112.90  3.000
 9LH  H45  C19  H44  105.95  3.000
 9LH  H45  C19  C20  109.15  3.000
 9LH  H44  C19  C20  109.54  3.000
 9LH  H45  C19  C18  109.41  3.000
 9LH  H44  C19  C18  109.27  3.000
 9LH  C20  C19  C18  113.25  3.000
 9LH  H47  C20  H46  105.96  3.000
 9LH  H47  C20  C21  109.41  3.000
 9LH  H46  C20  C21  109.27  3.000
 9LH  H47  C20  C19  109.55  3.000
 9LH  H46  C20  C19  109.17  3.000
 9LH  C21  C20  C19  113.22  3.000
 9LH  H49  C21  H48  105.93  3.000
 9LH  H49  C21  C22  109.24  3.000
 9LH  H48  C21  C22  109.50  3.000
 9LH  H49  C21  C20  109.27  3.000
 9LH  H48  C21  C20  109.38  3.000
 9LH  C22  C21  C20  113.27  3.000
 9LH  H51  C22  H50  105.91  3.000
 9LH  H51  C22  C23  109.37  3.000
 9LH  H50  C22  C23  109.20  3.000
 9LH  H51  C22  C21  109.49  3.000
 9LH  H50  C22  C21  109.21  3.000
 9LH  C23  C22  C21  113.39  3.000
 9LH  H53  C23  H52  106.01  3.000
 9LH  H53  C23  C24  110.25  3.000
 9LH  H52  C23  C24  109.37  3.000
 9LH  H53  C23  C22  108.92  3.000
 9LH  H52  C23  C22  109.41  3.000
 9LH  C24  C23  C22  112.66  3.000
 9LH  H55  C24  H54  105.81  3.000
 9LH  H55  C24  C25  108.57  3.000
 9LH  H54  C24  C25  108.93  3.000
 9LH  H55  C24  C23  108.60  3.000
 9LH  H54  C24  C23  109.36  3.000
 9LH  C25  C24  C23  115.15  3.000
 9LH  H56  C25  C26  108.00  3.000
 9LH  H56  C25  C27  108.15  3.000
 9LH  C26  C25  C27  110.25  3.000
 9LH  H56  C25  C24  107.78  3.000
 9LH  C26  C25  C24  110.22  3.000
 9LH  C27  C25  C24  112.30  3.000
 9LH  H59  C27  H58  107.54  3.000
 9LH  H59  C27  H57  107.28  3.000
 9LH  H58  C27  H57  107.63  3.000
 9LH  H59  C27  C25  111.01  3.000
 9LH  H58  C27  C25  110.70  3.000
 9LH  H57  C27  C25  112.46  3.000
 9LH  H62  C26  H61  107.55  3.000
 9LH  H62  C26  H60  107.56  3.000
 9LH  H61  C26  H60  107.76  3.000
 9LH  H62  C26  C25  110.84  3.000
 9LH  H61  C26  C25  111.49  3.000
 9LH  H60  C26  C25  111.46  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
 9LH  CONST_01  C34  N2   C37  N3      0.00   0.0  0
 9LH  CONST_02  C31  N2   C37  N3    180.00   0.0  0
 9LH  CONST_03  N2   C37  N3   C36     0.00   0.0  0
 9LH  CONST_04  C36  N3   C37  O15   180.00   0.0  0
 9LH  CONST_05  C34  N2   C37  O15   180.00   0.0  0
 9LH  CONST_06  C31  N2   C37  O15     0.00   0.0  0
 9LH  CONST_07  H10  N3   C37  N2    180.00   0.0  0
 9LH  CONST_08  C14  C13  N1   C12   180.00   0.0  0
 9LH  CONST_09  O8   C13  N1   C12     0.00   0.0  0
 9LH  CONST_10  O7   C10  N    C9      0.00   0.0  0
 9LH  CONST_11  C11  C10  N    C9    180.00   0.0  0
 9LH  CONST_12  H4   N    C10  O7    180.00   0.0  0
 9LH  CONST_13  H35  N1   C13  O8    180.00   0.0  0
 9LH  Var_01    C16  C15  C14  C13   179.61   0.0  2
 9LH  Var_02    C15  C14  C13  N1   -177.32  30.0  2
 9LH  Var_03    C17  C16  C15  C14   111.65  30.0  3
 9LH  Var_04    C18  C17  C16  C15   173.24  30.0  3
 9LH  Var_05    C19  C18  C17  C16   175.80  30.0  2
 9LH  Var_06    C20  C19  C18  C17   175.20  30.0  3
 9LH  Var_07    C21  C20  C19  C18   178.62  30.0  1
 9LH  Var_08    C22  C21  C20  C19   176.94  30.0  2
 9LH  Var_09    C23  C22  C21  C20  -179.89  30.0  1
 9LH  Var_10    C24  C23  C22  C21   178.83  30.0  3
 9LH  Var_11    C25  C24  C23  C22   177.16  30.0  1
 9LH  Var_12    C27  C25  C24  C23    63.12  30.0  3
 9LH  Var_13    H27  C11  C10  N     120.97  30.0  3
 9LH  Var_14    H57  C27  C25  C24   -62.47  30.0  3
 9LH  Var_15    H60  C26  C25  C24    57.35  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
 9LH  chir_01  C2   C1   O1   C29  negativ
 9LH  chir_02  C3   O1   O2   C12  negativ
 9LH  chir_03  C4   O2   O3   C9   negativ
 9LH  chir_04  C5   O3   C7   C6   negativ
 9LH  chir_05  C31  N2   C32  O11  negativ
 9LH  chir_06  C32  O12  C31  C33  negativ
 9LH  chir_07  C33  O13  C32  C30  negativ
 9LH  chir_08  C30  O11  C    C33  positiv
 9LH  chir_09  C    O    C30  C1   negativ
 9LH  chir_10  C29  O10  C2   C28  negativ
 9LH  chir_11  C28  O9   C29  C12  negativ
 9LH  chir_12  C12  N1   C28  C3   positiv
 9LH  chir_13  C9   N    C8   C4   positiv
 9LH  chir_14  C8   O6   C9   C7   positiv
 9LH  chir_15  C7   O5   C8   C5   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
 9LH  plan-1  C13  0.020
 9LH  plan-1  C14  0.020
 9LH  plan-1  C15  0.020
 9LH  plan-1  C16  0.020
 9LH  plan-1  H36  0.020
 9LH  plan-1  H37  0.020
 9LH  plan-2  C37  0.020
 9LH  plan-2  N3   0.020
 9LH  plan-2  C36  0.020
 9LH  plan-2  O14  0.020
 9LH  plan-2  C35  0.020
 9LH  plan-2  C34  0.020
 9LH  plan-2  N2   0.020
 9LH  plan-2  C31  0.020
 9LH  plan-2  H11  0.020
 9LH  plan-2  H12  0.020
 9LH  plan-2  H10  0.020
 9LH  plan-2  O15  0.020
 9LH  plan-3  C12  0.020
 9LH  plan-3  N1   0.020
 9LH  plan-3  C13  0.020
 9LH  plan-3  O8   0.020
 9LH  plan-3  C14  0.020
 9LH  plan-3  H35  0.020
 9LH  plan-4  N    0.020
 9LH  plan-4  C9   0.020
 9LH  plan-4  C10  0.020
 9LH  plan-4  O7   0.020
 9LH  plan-4  C11  0.020
 9LH  plan-4  H4   0.020

