# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 04:56:19 2022
#   Inital geometry file: a 263 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=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
 7J8  7J8  '3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid'  ligand  98  60  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7J8
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
 7J8  O15  O  O      0  -0.606  -13.6285   0.4457  -1.9890
 7J8  C39  C  C      0   0.404  -13.8579  -0.5744  -1.3077
 7J8  O14  O  OC    -1  -0.625  -13.6838  -0.6979  -0.0768
 7J8  C38  C  CH2    0  -0.578  -14.4151  -1.8158  -2.0313
 7J8  C37  C  CH2    0  -0.522  -14.6139  -1.6964  -3.5400
 7J8  C5   C  CR5    0  -0.033  -15.1741  -2.9436  -4.1520
 7J8  C2   C  CR5    0   0.019  -14.4285  -4.0992  -4.5407
 7J8  C3   C  CH2    0  -0.732  -12.9470  -4.2508  -4.4677
 7J8  C4   C  C      0   0.408  -12.1126  -3.6630  -5.6367
 7J8  O1   O  O      0  -0.628  -10.8757  -3.8020  -5.5213
 7J8  O    O  OC    -1  -0.599  -12.7124  -3.1146  -6.5796
 7J8  C6   C  CR5    0   0.286  -16.5012  -3.2246  -4.3878
 7J8  N3   N  NR15   0  -0.717  -16.5859  -4.4864  -4.8943
 7J8  C1   C  CR5    0   0.233  -15.3394  -5.0332  -4.9867
 7J8  C    C  CH3    0  -0.742  -15.1346  -6.4046  -5.5327
 7J8  C7   C  CH2    0  -0.637  -17.7336  -2.4075  -4.1564
 7J8  C8   C  CR5    0   0.292  -18.7329  -3.0897  -3.2808
 7J8  N2   N  NR15   0  -0.691  -18.5830  -3.1358  -1.9248
 7J8  C13  C  CR5    0   0.284  -19.5763  -3.8803  -1.3577
 7J8  C12  C  CR5    0   0.005  -20.3909  -4.3271  -2.3726
 7J8  C34  C  CH2    0  -0.538  -21.6519  -5.1140  -2.2066
 7J8  C35  C  CH2    0  -0.554  -22.8959  -4.2262  -2.0952
 7J8  C36  C  C      0   0.396  -24.1997  -4.9953  -1.8208
 7J8  O13  O  O      0  -0.615  -24.3812  -6.0478  -2.4697
 7J8  O12  O  OC    -1  -0.617  -24.9875  -4.5029  -0.9838
 7J8  C9   C  CR5    0  -0.041  -19.8503  -3.8287  -3.5974
 7J8  C10  C  CH2    0  -0.667  -20.3913  -4.1101  -4.9632
 7J8  C11  C  C      0   0.439  -20.1069  -5.5454  -5.4579
 7J8  O3   O  O      0  -0.589  -18.8997  -5.8962  -5.5024
 7J8  O2   O  OC    -1  -0.589  -21.0743  -6.2501  -5.7887
 7J8  C14  C  CH2    0  -0.643  -19.6891  -4.0631   0.1239
 7J8  C15  C  CR5    0   0.307  -20.8239  -3.3096   0.7353
 7J8  N1   N  NR15   0  -0.700  -20.9290  -1.9520   0.6396
 7J8  C20  C  CR5    0   0.300  -22.0724  -1.5197   1.2478
 7J8  C19  C  CR5    0  -0.030  -22.7280  -2.6280   1.7336
 7J8  C31  C  CH2    0  -0.527  -24.0276  -2.6636   2.4746
 7J8  C32  C  CH2    0  -0.590  -23.8575  -2.8781   3.9766
 7J8  C33  C  C      0   0.404  -25.1521  -3.0718   4.7871
 7J8  O11  O  O      0  -0.608  -26.2024  -3.3165   4.1583
 7J8  O10  O  OC    -1  -0.625  -25.0379  -2.9861   6.0286
 7J8  C16  C  CR5    0   0.036  -21.9267  -3.7685   1.4131
 7J8  C17  C  CH2    0  -0.745  -22.2521  -5.1926   1.7091
 7J8  C18  C  C      0   0.418  -21.5206  -5.8540   2.9044
 7J8  O5   O  O      0  -0.598  -20.8111  -5.1371   3.6353
 7J8  O4   O  OC    -1  -0.624  -21.7221  -7.0800   3.0337
 7J8  C21  C  CH2    0  -0.631  -22.4188  -0.0660   1.3192
 7J8  C22  C  CR5    0   0.298  -21.2816   0.8088   1.7479
 7J8  N    N  NR15   0  -0.636  -20.6610   1.6547   0.8772
 7J8  C27  C  CR15   0  -0.128  -19.6694   2.3382   1.5134
 7J8  C26  C  CR5    0   0.011  -19.6391   1.9249   2.8248
 7J8  C28  C  CH2    0  -0.500  -18.7057   2.4097   3.8923
 7J8  C29  C  CH2    0  -0.561  -17.3212   1.7624   3.8543
 7J8  C30  C  C      0   0.406  -16.4180   2.2076   2.6869
 7J8  O9   O  O      0  -0.619  -15.6002   1.3657   2.2602
 7J8  O8   O  OC    -1  -0.613  -16.5383   3.3867   2.2909
 7J8  C23  C  CR5    0   0.014  -20.6617   0.9380   2.9729
 7J8  C24  C  CH2    0  -0.745  -21.0378   0.2104   4.2190
 7J8  C25  C  C      0   0.423  -20.2314  -1.0632   4.5957
 7J8  O7   O  O      0  -0.625  -20.5990  -1.6184   5.6533
 7J8  O6   O  OC    -1  -0.593  -19.3053  -1.4319   3.8493
 7J8  H43  H  HCH2   0   0.221  -15.3716  -2.0810  -1.5650
 7J8  H44  H  HCH2   0   0.216  -13.7566  -2.6648  -1.8150
 7J8  H42  H  HCH2   0   0.207  -13.6609  -1.4499  -4.0165
 7J8  H41  H  HCH2   0   0.209  -15.2717  -0.8483  -3.7474
 7J8  H8   H  HCH2   0   0.225  -12.6784  -5.3100  -4.3826
 7J8  H7   H  HCH2   0   0.224  -12.5711  -3.7972  -3.5433
 7J8  H3   H  HNR5   0   0.409  -17.4734  -4.9687  -5.1147
 7J8  H6   H  HCH3   0   0.229  -15.2301  -6.4410  -6.6215
 7J8  H5   H  HCH3   0   0.237  -14.1396  -6.7755  -5.2878
 7J8  H4   H  HCH3   0   0.230  -15.8563  -7.1166  -5.1266
 7J8  H11  H  HCH2   0   0.254  -17.4410  -1.4488  -3.7202
 7J8  H10  H  HCH2   0   0.250  -18.2178  -2.1651  -5.1081
 7J8  H2   H  HNR5   0   0.395  -17.8315  -2.6977  -1.4164
 7J8  H36  H  HCH2   0   0.213  -21.7780  -5.8055  -3.0422
 7J8  H37  H  HCH2   0   0.220  -21.5763  -5.7361  -1.3090
 7J8  H38  H  HCH2   0   0.222  -22.7320  -3.4816  -1.3149
 7J8  H39  H  HCH2   0   0.211  -23.0100  -3.6720  -3.0356
 7J8  H12  H  HCH2   0   0.231  -19.9438  -3.4147  -5.6819
 7J8  H13  H  HCH2   0   0.213  -21.4683  -3.9255  -4.9878
 7J8  H16  H  HCH2   0   0.259  -19.8291  -5.1222   0.3530
 7J8  H15  H  HCH2   0   0.255  -18.7401  -3.7835   0.5961
 7J8  H1   H  HNR5   0   0.382  -20.2439  -1.3506   0.2120
 7J8  H31  H  HCH2   0   0.211  -24.5889  -1.7410   2.2998
 7J8  H32  H  HCH2   0   0.207  -24.6534  -3.4621   2.0658
 7J8  H34  H  HCH2   0   0.226  -23.2152  -3.7510   4.1407
 7J8  H33  H  HCH2   0   0.218  -23.2960  -2.0410   4.4032
 7J8  H18  H  HCH2   0   0.232  -23.3279  -5.2892   1.8953
 7J8  H17  H  HCH2   0   0.232  -22.0737  -5.8165   0.8263
 7J8  H21  H  HCH2   0   0.253  -22.7939   0.2895   0.3518
 7J8  H20  H  HCH2   0   0.256  -23.2544   0.0479   2.0144
 7J8  H    H  HNR5   0   0.391  -20.9167   1.7734  -0.0888
 7J8  H25  H  HCR5   0   0.244  -19.0633   3.0628   0.9951
 7J8  H27  H  HCH2   0   0.210  -18.5889   3.4933   3.8278
 7J8  H26  H  HCH2   0   0.210  -19.1575   2.2144   4.8691
 7J8  H29  H  HCH2   0   0.201  -17.4275   0.6755   3.8548
 7J8  H28  H  HCH2   0   0.212  -16.7915   2.0133   4.7828
 7J8  H23  H  HCH2   0   0.225  -20.9830   0.8891   5.0778
 7J8  H22  H  HCH2   0   0.237  -22.0923  -0.0833   4.1663

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
 7J8  C    C1   single    1.490  0.020  1.490
 7J8  O3   C11  deloc     1.258  0.020  1.258
 7J8  O    C4   deloc     1.245  0.020  1.245
 7J8  C1   N3   aromatic  1.364  0.020  1.364
 7J8  C1   C2   aromatic  1.379  0.020  1.379
 7J8  N3   C6   aromatic  1.362  0.020  1.362
 7J8  C11  O2   deloc     1.242  0.020  1.242
 7J8  C11  C10  single    1.545  0.020  1.545
 7J8  C4   O1   deloc     1.250  0.020  1.250
 7J8  C4   C3   single    1.552  0.020  1.552
 7J8  C2   C3   single    1.491  0.020  1.491
 7J8  C2   C5   aromatic  1.429  0.020  1.429
 7J8  C6   C7   single    1.497  0.020  1.497
 7J8  C6   C5   aromatic  1.377  0.020  1.377
 7J8  C7   C8   single    1.494  0.020  1.494
 7J8  C10  C9   single    1.496  0.020  1.496
 7J8  C5   C37  single    1.498  0.020  1.498
 7J8  C8   C9   aromatic  1.377  0.020  1.377
 7J8  C8   N2   aromatic  1.365  0.020  1.365
 7J8  C9   C12  aromatic  1.429  0.020  1.429
 7J8  C37  C38  single    1.526  0.020  1.526
 7J8  N2   C13  aromatic  1.365  0.020  1.365
 7J8  C12  C34  single    1.496  0.020  1.496
 7J8  C12  C13  aromatic  1.376  0.020  1.376
 7J8  C38  C39  single    1.541  0.020  1.541
 7J8  O13  C36  deloc     1.250  0.020  1.250
 7J8  C34  C35  single    1.532  0.020  1.532
 7J8  C35  C36  single    1.538  0.020  1.538
 7J8  C36  O12  deloc     1.250  0.020  1.250
 7J8  C13  C14  single    1.497  0.020  1.497
 7J8  O15  C39  deloc     1.248  0.020  1.248
 7J8  C39  O14  deloc     1.249  0.020  1.249
 7J8  C14  C15  single    1.493  0.020  1.493
 7J8  N1   C15  aromatic  1.365  0.020  1.365
 7J8  N1   C20  aromatic  1.365  0.020  1.365
 7J8  C15  C16  aromatic  1.373  0.020  1.373
 7J8  C20  C21  single    1.496  0.020  1.496
 7J8  C20  C19  aromatic  1.376  0.020  1.376
 7J8  C21  C22  single    1.497  0.020  1.497
 7J8  N    C22  aromatic  1.363  0.020  1.363
 7J8  N    C27  aromatic  1.362  0.020  1.362
 7J8  C16  C19  aromatic  1.430  0.020  1.430
 7J8  C16  C17  single    1.490  0.020  1.490
 7J8  C19  C31  single    1.497  0.020  1.497
 7J8  C17  C18  single    1.550  0.020  1.550
 7J8  C22  C23  aromatic  1.379  0.020  1.379
 7J8  C31  C32  single    1.527  0.020  1.527
 7J8  C27  C26  aromatic  1.375  0.020  1.375
 7J8  C18  O4   deloc     1.249  0.020  1.249
 7J8  C18  O5   deloc     1.246  0.020  1.246
 7J8  O11  C33  deloc     1.248  0.020  1.248
 7J8  C23  C26  aromatic  1.429  0.020  1.429
 7J8  C23  C24  single    1.491  0.020  1.491
 7J8  C26  C28  single    1.499  0.020  1.499
 7J8  C32  C33  single    1.540  0.020  1.540
 7J8  C33  O10  deloc     1.250  0.020  1.250
 7J8  O8   C30  deloc     1.250  0.020  1.250
 7J8  C24  C25  single    1.554  0.020  1.554
 7J8  O9   C30  deloc     1.249  0.020  1.249
 7J8  C30  C29  single    1.542  0.020  1.542
 7J8  C28  C29  single    1.529  0.020  1.529
 7J8  O6   C25  deloc     1.245  0.020  1.245
 7J8  C25  O7   deloc     1.250  0.020  1.250
 7J8  C38  H43  single    0.970  0.020  1.090
 7J8  C38  H44  single    0.970  0.020  1.090
 7J8  C37  H42  single    0.970  0.020  1.090
 7J8  C37  H41  single    0.970  0.020  1.090
 7J8  C3   H8   single    0.970  0.020  1.090
 7J8  C3   H7   single    0.970  0.020  1.090
 7J8  N3   H3   single    0.860  0.020  1.020
 7J8  C    H6   single    0.970  0.020  1.090
 7J8  C    H5   single    0.970  0.020  1.090
 7J8  C    H4   single    0.970  0.020  1.090
 7J8  C7   H11  single    0.970  0.020  1.090
 7J8  C7   H10  single    0.970  0.020  1.090
 7J8  N2   H2   single    0.860  0.020  1.020
 7J8  C34  H36  single    0.970  0.020  1.090
 7J8  C34  H37  single    0.970  0.020  1.090
 7J8  C35  H38  single    0.970  0.020  1.090
 7J8  C35  H39  single    0.970  0.020  1.090
 7J8  C10  H12  single    0.970  0.020  1.090
 7J8  C10  H13  single    0.970  0.020  1.090
 7J8  C14  H16  single    0.970  0.020  1.090
 7J8  C14  H15  single    0.970  0.020  1.090
 7J8  N1   H1   single    0.860  0.020  1.020
 7J8  C31  H31  single    0.970  0.020  1.090
 7J8  C31  H32  single    0.970  0.020  1.090
 7J8  C32  H34  single    0.970  0.020  1.090
 7J8  C32  H33  single    0.970  0.020  1.090
 7J8  C17  H18  single    0.970  0.020  1.090
 7J8  C17  H17  single    0.970  0.020  1.090
 7J8  C21  H21  single    0.970  0.020  1.090
 7J8  C21  H20  single    0.970  0.020  1.090
 7J8  N    H    single    0.860  0.020  1.020
 7J8  C27  H25  single    0.930  0.020  1.080
 7J8  C28  H27  single    0.970  0.020  1.090
 7J8  C28  H26  single    0.970  0.020  1.090
 7J8  C29  H29  single    0.970  0.020  1.090
 7J8  C29  H28  single    0.970  0.020  1.090
 7J8  C24  H23  single    0.970  0.020  1.090
 7J8  C24  H22  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
 7J8  C38  C39  O14  115.68  3.000
 7J8  O14  C39  O15  126.38  3.000
 7J8  C38  C39  O15  117.94  3.000
 7J8  H44  C38  H43  104.64  3.000
 7J8  H44  C38  C37  109.50  3.000
 7J8  H43  C38  C37  109.00  3.000
 7J8  H44  C38  C39  108.31  3.000
 7J8  H43  C38  C39  108.09  3.000
 7J8  C37  C38  C39  116.62  3.000
 7J8  H41  C37  H42  105.47  3.000
 7J8  H41  C37  C5   110.08  3.000
 7J8  H42  C37  C5   109.61  3.000
 7J8  H41  C37  C38  109.06  3.000
 7J8  H42  C37  C38  109.56  3.000
 7J8  C5   C37  C38  112.79  3.000
 7J8  C6   C5   C2   106.93  3.000
 7J8  C6   C5   C37  126.89  3.000
 7J8  C2   C5   C37  126.10  3.000
 7J8  C1   C2   C3   127.11  3.000
 7J8  C3   C2   C5   125.97  3.000
 7J8  C1   C2   C5   106.92  3.000
 7J8  H7   C3   H8   104.50  3.000
 7J8  H7   C3   C4   107.10  3.000
 7J8  H8   C3   C4   107.03  3.000
 7J8  H7   C3   C2   109.87  3.000
 7J8  H8   C3   C2   110.22  3.000
 7J8  C4   C3   C2   117.31  3.000
 7J8  O    C4   O1   126.56  3.000
 7J8  O1   C4   C3   114.86  3.000
 7J8  O    C4   C3   118.58  3.000
 7J8  C7   C6   N3   120.80  3.000
 7J8  C7   C6   C5   130.98  3.000
 7J8  N3   C6   C5   108.22  3.000
 7J8  H3   N3   C1   125.66  3.000
 7J8  H3   N3   C6   124.38  3.000
 7J8  C1   N3   C6   109.85  3.000
 7J8  C    C1   N3   121.28  3.000
 7J8  N3   C1   C2   108.07  3.000
 7J8  C    C1   C2   130.62  3.000
 7J8  H4   C    H5   107.33  3.000
 7J8  H4   C    H6   106.90  3.000
 7J8  H5   C    H6   106.98  3.000
 7J8  H4   C    C1   111.89  3.000
 7J8  H5   C    C1   110.88  3.000
 7J8  H6   C    C1   112.55  3.000
 7J8  H10  C7   H11  105.73  3.000
 7J8  H10  C7   C8   108.35  3.000
 7J8  H11  C7   C8   110.22  3.000
 7J8  H10  C7   C6   110.52  3.000
 7J8  H11  C7   C6   108.67  3.000
 7J8  C8   C7   C6   113.09  3.000
 7J8  C9   C8   N2   107.43  3.000
 7J8  N2   C8   C7   121.62  3.000
 7J8  C9   C8   C7   130.80  3.000
 7J8  H2   N2   C13  124.78  3.000
 7J8  H2   N2   C8   124.64  3.000
 7J8  C13  N2   C8   110.56  3.000
 7J8  C14  C13  C12  130.22  3.000
 7J8  C14  C13  N2   122.18  3.000
 7J8  C12  C13  N2   107.55  3.000
 7J8  C9   C12  C34  126.71  3.000
 7J8  C34  C12  C13  126.02  3.000
 7J8  C9   C12  C13  107.16  3.000
 7J8  H37  C34  H36  106.00  3.000
 7J8  H37  C34  C35  109.01  3.000
 7J8  H36  C34  C35  109.19  3.000
 7J8  H37  C34  C12  109.38  3.000
 7J8  H36  C34  C12  110.22  3.000
 7J8  C35  C34  C12  112.81  3.000
 7J8  H39  C35  H38  106.48  3.000
 7J8  H39  C35  C36  108.49  3.000
 7J8  H38  C35  C36  109.94  3.000
 7J8  H39  C35  C34  108.34  3.000
 7J8  H38  C35  C34  108.99  3.000
 7J8  C36  C35  C34  114.29  3.000
 7J8  O12  C36  O13  125.99  3.000
 7J8  O12  C36  C35  117.16  3.000
 7J8  O13  C36  C35  116.84  3.000
 7J8  C10  C9   C12  125.48  3.000
 7J8  C12  C9   C8   107.29  3.000
 7J8  C10  C9   C8   127.20  3.000
 7J8  H13  C10  H12  106.29  3.000
 7J8  H13  C10  C11  109.34  3.000
 7J8  H12  C10  C11  107.73  3.000
 7J8  H13  C10  C9   110.20  3.000
 7J8  H12  C10  C9   109.38  3.000
 7J8  C11  C10  C9   113.62  3.000
 7J8  O2   C11  O3   125.45  3.000
 7J8  O2   C11  C10  117.98  3.000
 7J8  O3   C11  C10  116.56  3.000
 7J8  H15  C14  H16  105.54  3.000
 7J8  H15  C14  C15  110.66  3.000
 7J8  H16  C14  C15  107.82  3.000
 7J8  H15  C14  C13  109.26  3.000
 7J8  H16  C14  C13  109.60  3.000
 7J8  C15  C14  C13  113.63  3.000
 7J8  C16  C15  N1   107.77  3.000
 7J8  C16  C15  C14  130.07  3.000
 7J8  N1   C15  C14  122.12  3.000
 7J8  H1   N1   C20  124.74  3.000
 7J8  H1   N1   C15  124.85  3.000
 7J8  C20  N1   C15  110.37  3.000
 7J8  C21  C20  C19  130.94  3.000
 7J8  C19  C20  N1   107.53  3.000
 7J8  C21  C20  N1   121.52  3.000
 7J8  C16  C19  C31  125.35  3.000
 7J8  C31  C19  C20  127.42  3.000
 7J8  C16  C19  C20  107.23  3.000
 7J8  H32  C31  H31  105.22  3.000
 7J8  H32  C31  C32  109.20  3.000
 7J8  H31  C31  C32  109.44  3.000
 7J8  H32  C31  C19  109.22  3.000
 7J8  H31  C31  C19  110.26  3.000
 7J8  C32  C31  C19  113.19  3.000
 7J8  H33  C32  H34  104.49  3.000
 7J8  H33  C32  C33  108.81  3.000
 7J8  H34  C32  C33  108.28  3.000
 7J8  H33  C32  C31  109.46  3.000
 7J8  H34  C32  C31  108.93  3.000
 7J8  C33  C32  C31  116.22  3.000
 7J8  O10  C33  O11  126.21  3.000
 7J8  O10  C33  C32  115.94  3.000
 7J8  O11  C33  C32  117.84  3.000
 7J8  C17  C16  C19  126.52  3.000
 7J8  C17  C16  C15  126.34  3.000
 7J8  C19  C16  C15  107.10  3.000
 7J8  H17  C17  H18  104.27  3.000
 7J8  H17  C17  C18  107.55  3.000
 7J8  H18  C17  C18  107.14  3.000
 7J8  H17  C17  C16  110.39  3.000
 7J8  H18  C17  C16  109.40  3.000
 7J8  C18  C17  C16  117.25  3.000
 7J8  O4   C18  O5   126.58  3.000
 7J8  O5   C18  C17  118.42  3.000
 7J8  O4   C18  C17  115.00  3.000
 7J8  H20  C21  H21  105.42  3.000
 7J8  H20  C21  C22  109.73  3.000
 7J8  H21  C21  C22  108.84  3.000
 7J8  H20  C21  C20  107.98  3.000
 7J8  H21  C21  C20  110.61  3.000
 7J8  C22  C21  C20  113.92  3.000
 7J8  C23  C22  N    107.73  3.000
 7J8  C23  C22  C21  130.58  3.000
 7J8  N    C22  C21  121.69  3.000
 7J8  H    N    C27  125.04  3.000
 7J8  H    N    C22  124.79  3.000
 7J8  C27  N    C22  110.15  3.000
 7J8  H25  C27  C26  130.41  3.000
 7J8  H25  C27  N    121.49  3.000
 7J8  C26  C27  N    108.10  3.000
 7J8  C23  C26  C28  126.54  3.000
 7J8  C28  C26  C27  126.57  3.000
 7J8  C23  C26  C27  106.89  3.000
 7J8  H26  C28  H27  105.91  3.000
 7J8  H26  C28  C29  108.70  3.000
 7J8  H27  C28  C29  108.78  3.000
 7J8  H26  C28  C26  108.73  3.000
 7J8  H27  C28  C26  110.22  3.000
 7J8  C29  C28  C26  114.17  3.000
 7J8  H28  C29  H29  105.90  3.000
 7J8  H28  C29  C30  106.96  3.000
 7J8  H29  C29  C30  110.17  3.000
 7J8  H28  C29  C28  108.61  3.000
 7J8  H29  C29  C28  109.47  3.000
 7J8  C30  C29  C28  115.29  3.000
 7J8  O8   C30  O9   126.21  3.000
 7J8  O9   C30  C29  116.60  3.000
 7J8  O8   C30  C29  117.13  3.000
 7J8  C24  C23  C26  127.17  3.000
 7J8  C24  C23  C22  125.67  3.000
 7J8  C26  C23  C22  107.12  3.000
 7J8  H22  C24  H23  104.58  3.000
 7J8  H22  C24  C25  106.94  3.000
 7J8  H23  C24  C25  106.96  3.000
 7J8  H22  C24  C23  109.47  3.000
 7J8  H23  C24  C23  109.88  3.000
 7J8  C25  C24  C23  118.14  3.000
 7J8  O6   C25  O7   126.47  3.000
 7J8  O7   C25  C24  114.62  3.000
 7J8  O6   C25  C24  118.90  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
 7J8  CONST_01  N3   C1   C2   C5      0.00   0.0  0
 7J8  CONST_02  C1   N3   C6   C5      0.00   0.0  0
 7J8  CONST_03  C6   N3   C1   C2      0.00   0.0  0
 7J8  CONST_04  N3   C6   C5   C2      0.00   0.0  0
 7J8  CONST_05  C1   C2   C5   C6      0.00   0.0  0
 7J8  CONST_06  C13  C12  C9   C8      0.00   0.0  0
 7J8  CONST_07  C12  C13  N2   C8      0.00   0.0  0
 7J8  CONST_08  C12  C9   C8   N2      0.00   0.0  0
 7J8  CONST_09  C9   C12  C13  N2      0.00   0.0  0
 7J8  CONST_10  C9   C8   N2   C13     0.00   0.0  0
 7J8  CONST_11  C19  C20  N1   C15     0.00   0.0  0
 7J8  CONST_12  C20  C19  C16  C15     0.00   0.0  0
 7J8  CONST_13  C19  C16  C15  N1      0.00   0.0  0
 7J8  CONST_14  C16  C19  C20  N1      0.00   0.0  0
 7J8  CONST_15  C16  C15  N1   C20     0.00   0.0  0
 7J8  CONST_16  C26  C27  N    C22     0.00   0.0  0
 7J8  CONST_17  C27  C26  C23  C22     0.00   0.0  0
 7J8  CONST_18  C26  C23  C22  N       0.00   0.0  0
 7J8  CONST_19  C23  C26  C27  N       0.00   0.0  0
 7J8  CONST_20  C23  C22  N    C27     0.00   0.0  0
 7J8  CONST_21  C1   C2   C5   C37   180.00   0.0  0
 7J8  CONST_22  N3   C6   C5   C37   180.00   0.0  0
 7J8  CONST_23  C    C1   C2   C5    180.00   0.0  0
 7J8  CONST_24  C7   C6   C5   C2    180.00   0.0  0
 7J8  CONST_25  N3   C1   C2   C3    180.00   0.0  0
 7J8  CONST_26  C6   C5   C2   C3    180.00   0.0  0
 7J8  CONST_27  C    C1   N3   C6    180.00   0.0  0
 7J8  CONST_28  C7   C6   N3   C1    180.00   0.0  0
 7J8  CONST_29  C12  C9   C8   C7    180.00   0.0  0
 7J8  CONST_30  C13  N2   C8   C7    180.00   0.0  0
 7J8  CONST_31  C34  C12  C9   C8    180.00   0.0  0
 7J8  CONST_32  C14  C13  N2   C8    180.00   0.0  0
 7J8  CONST_33  C10  C9   C8   N2    180.00   0.0  0
 7J8  CONST_34  C34  C12  C13  N2    180.00   0.0  0
 7J8  CONST_35  C10  C9   C12  C13   180.00   0.0  0
 7J8  CONST_36  C14  C13  C12  C9    180.00   0.0  0
 7J8  CONST_37  C20  N1   C15  C14   180.00   0.0  0
 7J8  CONST_38  C19  C16  C15  C14   180.00   0.0  0
 7J8  CONST_39  C21  C20  N1   C15   180.00   0.0  0
 7J8  CONST_40  C31  C19  C16  C15   180.00   0.0  0
 7J8  CONST_41  C17  C16  C15  N1    180.00   0.0  0
 7J8  CONST_42  C31  C19  C20  N1    180.00   0.0  0
 7J8  CONST_43  C17  C16  C19  C20   180.00   0.0  0
 7J8  CONST_44  C21  C20  C19  C16   180.00   0.0  0
 7J8  CONST_45  C27  N    C22  C21   180.00   0.0  0
 7J8  CONST_46  C26  C23  C22  C21   180.00   0.0  0
 7J8  CONST_47  C28  C26  C23  C22   180.00   0.0  0
 7J8  CONST_48  C24  C23  C22  N     180.00   0.0  0
 7J8  CONST_49  C28  C26  C27  N     180.00   0.0  0
 7J8  CONST_50  C24  C23  C26  C27   180.00   0.0  0
 7J8  CONST_51  H3   N3   C6   C5    180.00   0.0  0
 7J8  CONST_52  H2   N2   C13  C12   180.00   0.0  0
 7J8  CONST_53  H1   N1   C20  C19   180.00   0.0  0
 7J8  CONST_54  H25  C27  N    C22   180.00   0.0  0
 7J8  CONST_55  H    N    C27  C26   180.00   0.0  0
 7J8  Var_01    C8   C7   C6   C5   -123.22  30.0  2
 7J8  Var_02    C9   C8   C7   C6    -96.88  30.0  2
 7J8  Var_03    C15  C14  C13  N2    107.60  30.0  2
 7J8  Var_04    N1   C15  C14  C13   -59.12  30.0  2
 7J8  Var_05    C22  C21  C20  N1    -46.59  30.0  2
 7J8  Var_06    N    C22  C21  C20   109.06  30.0  2
 7J8  Var_07    C2   C5   C37  C38   -83.01  30.0  1
 7J8  Var_08    C4   C3   C2   C5    -82.78  30.0  2
 7J8  Var_09    C11  C10  C9   C8    104.35  30.0  3
 7J8  Var_10    C35  C34  C12  C13    90.84  30.0  2
 7J8  Var_11    C18  C17  C16  C15    79.77  30.0  2
 7J8  Var_12    C32  C31  C19  C20  -103.31  30.0  2
 7J8  Var_13    C25  C24  C23  C22    97.77  30.0  2
 7J8  Var_14    C29  C28  C26  C27   -80.54  30.0  2
 7J8  Var_15    H6   C    C1   C2   -102.58  30.0  2
 7J8  Var_16    C5   C37  C38  C39  -179.27  30.0  3
 7J8  Var_17    O    C4   C3   C2     -0.97  30.0  3
 7J8  Var_18    C36  C35  C34  C12  -175.77  30.0  3
 7J8  Var_19    O3   C11  C10  C9    -57.40  30.0  2
 7J8  Var_20    C33  C32  C31  C19  -173.90  30.0  3
 7J8  Var_21    O4   C18  C17  C16  -173.18  30.0  3
 7J8  Var_22    C30  C29  C28  C26    71.93  30.0  3
 7J8  Var_23    O6   C25  C24  C23    -0.06  30.0  3
 7J8  Var_24    C37  C38  C39  O15     1.18  30.0  2
 7J8  Var_25    O13  C36  C35  C34   -43.14  30.0  3
 7J8  Var_26    O11  C33  C32  C31    14.47  30.0  3
 7J8  Var_27    O8   C30  C29  C28    33.17  30.0  2

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
 7J8  plan-1   C37  0.020
 7J8  plan-1   C5   0.020
 7J8  plan-1   C2   0.020
 7J8  plan-1   C3   0.020
 7J8  plan-1   C6   0.020
 7J8  plan-1   N3   0.020
 7J8  plan-1   C1   0.020
 7J8  plan-1   C    0.020
 7J8  plan-1   C7   0.020
 7J8  plan-1   H3   0.020
 7J8  plan-2   C17  0.020
 7J8  plan-2   C18  0.020
 7J8  plan-2   O5   0.020
 7J8  plan-2   O4   0.020
 7J8  plan-3   C29  0.020
 7J8  plan-3   C30  0.020
 7J8  plan-3   O9   0.020
 7J8  plan-3   O8   0.020
 7J8  plan-4   C24  0.020
 7J8  plan-4   C25  0.020
 7J8  plan-4   O7   0.020
 7J8  plan-4   O6   0.020
 7J8  plan-5   C7   0.020
 7J8  plan-5   C8   0.020
 7J8  plan-5   N2   0.020
 7J8  plan-5   C13  0.020
 7J8  plan-5   C12  0.020
 7J8  plan-5   C34  0.020
 7J8  plan-5   C9   0.020
 7J8  plan-5   C10  0.020
 7J8  plan-5   C14  0.020
 7J8  plan-5   H2   0.020
 7J8  plan-6   C14  0.020
 7J8  plan-6   C15  0.020
 7J8  plan-6   N1   0.020
 7J8  plan-6   C20  0.020
 7J8  plan-6   C19  0.020
 7J8  plan-6   C31  0.020
 7J8  plan-6   C16  0.020
 7J8  plan-6   C17  0.020
 7J8  plan-6   C21  0.020
 7J8  plan-6   H1   0.020
 7J8  plan-7   C21  0.020
 7J8  plan-7   C22  0.020
 7J8  plan-7   N    0.020
 7J8  plan-7   C27  0.020
 7J8  plan-7   C26  0.020
 7J8  plan-7   C28  0.020
 7J8  plan-7   C23  0.020
 7J8  plan-7   C24  0.020
 7J8  plan-7   H    0.020
 7J8  plan-7   H25  0.020
 7J8  plan-8   O15  0.020
 7J8  plan-8   C39  0.020
 7J8  plan-8   O14  0.020
 7J8  plan-8   C38  0.020
 7J8  plan-9   C3   0.020
 7J8  plan-9   C4   0.020
 7J8  plan-9   O1   0.020
 7J8  plan-9   O    0.020
 7J8  plan-10  C35  0.020
 7J8  plan-10  C36  0.020
 7J8  plan-10  O13  0.020
 7J8  plan-10  O12  0.020
 7J8  plan-11  C10  0.020
 7J8  plan-11  C11  0.020
 7J8  plan-11  O3   0.020
 7J8  plan-11  O2   0.020
 7J8  plan-12  C32  0.020
 7J8  plan-12  C33  0.020
 7J8  plan-12  O11  0.020
 7J8  plan-12  O10  0.020

