# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 23:34:32 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: "(3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CC[C@@H](O)[C@H](C)[C@@H](OC(=O)\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)C1)[C@@H](C)\C=C/C=C
#
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
 7LZ  7LZ  "(3~{Z},5~{E},7~{R},8~{S},10~{S},11~{Z},13~{S},14~{R},15~{S},17~{S},20~{R},21~{S},22~{S})-22-[(2~{S},3~{Z})-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-8,10,14,20-tetrakis(oxidanyl)-1-oxacyclodocosa-3,5,11-trien-2-one"
  ligand  90  38  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7LZ
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
 7LZ  C1   C  C     0   0.543   3.3674   0.6082  -1.4832
 7LZ  C2   C  C1    0  -0.366   3.3062   2.0920  -1.4554
 7LZ  C3   C  C1    0  -0.194   2.3810   2.8121  -0.8129
 7LZ  C4   C  C1    0  -0.271   1.2855   2.2869  -0.0211
 7LZ  C5   C  C1    0  -0.129   0.2964   3.0449   0.4588
 7LZ  C6   C  CH1   0  -0.372  -0.8652   2.5107   1.2334
 7LZ  C7   C  CH1   0   0.109  -2.1752   2.7139   0.4561
 7LZ  O7   O  OH1   0  -0.658  -1.9457   2.3145  -0.8780
 7LZ  C8   C  CH2   0  -0.502  -3.3214   1.9240   1.0973
 7LZ  C9   C  CH1   0  -0.049  -4.5712   1.8182   0.2245
 7LZ  O1   O  O     0  -0.446   3.1599  -0.0345  -2.4824
 7LZ  O9   O  OH1   0  -0.669  -5.0335   3.0962  -0.1879
 7LZ  C10  C  C1    0  -0.249  -5.6436   1.0498   0.9392
 7LZ  C11  C  C1    0  -0.133  -6.1867  -0.1102   0.5762
 7LZ  C12  C  CH1   0  -0.376  -5.9263  -0.8979  -0.6765
 7LZ  C13  C  CH1   0   0.110  -5.2866  -2.2898  -0.4104
 7LZ  O13  O  OH1   0  -0.663  -5.2284  -2.5080   0.9840
 7LZ  C14  C  CH1   0  -0.290  -3.9115  -2.4800  -1.0737
 7LZ  C15  C  CH2   0  -0.422  -2.8503  -1.5256  -0.5255
 7LZ  C16  C  CH1   0  -0.193  -1.3952  -1.8585  -0.9115
 7LZ  C17  C  CH2   0  -0.461  -0.4929  -1.6328   0.3067
 7LZ  C18  C  CH2   0  -0.474   0.9941  -1.8929   0.0930
 7LZ  C19  C  CH1   0   0.093   1.8292  -1.4983   1.3104
 7LZ  O19  O  OH1   0  -0.678   1.4142  -2.2127   2.4631
 7LZ  C20  C  CH1   0  -0.287   3.3390  -1.7606   1.1825
 7LZ  C21  C  CH1   0   0.031   3.9194  -1.3215  -0.1639
 7LZ  O21  O  O2    0  -0.458   3.6873   0.0940  -0.3022
 7LZ  C22  C  CH1   0  -0.329   5.4330  -1.5749  -0.3059
 7LZ  C23  C  C1    0  -0.183   5.9197  -1.1112  -1.6465
 7LZ  C24  C  C1    0  -0.260   6.5953   0.0117  -1.9130
 7LZ  C25  C  C1    0  -0.199   6.9796   1.0388  -0.9577
 7LZ  C26  C  C2    0  -0.540   7.6242   2.1552  -1.3035
 7LZ  C61  C  CH3   0  -0.661  -0.9345   3.1729   2.6100
 7LZ  C27  C  CH3   0  -0.662  -7.2394  -1.0514  -1.4477
 7LZ  C28  C  CH3   0  -0.677  -4.0427  -2.4474  -2.5932
 7LZ  C29  C  CH3   0  -0.695  -0.9360  -1.0306  -2.1113
 7LZ  C30  C  CH3   0  -0.678   4.0741  -1.1428   2.3721
 7LZ  C31  C  CH3   0  -0.673   5.7623  -3.0580  -0.1292
 7LZ  H2   H  H     0   0.286   4.0319   2.5898  -2.0883
 7LZ  H3   H  H     0   0.262   2.4114   3.8901  -0.9363
 7LZ  H4   H  H     0   0.233   1.2473   1.2162   0.1515
 7LZ  H5   H  H     0   0.250   0.3154   4.1197   0.2858
 7LZ  H6   H  HCH1  0   0.245  -0.7181   1.4331   1.3709
 7LZ  H7   H  HCH1  0   0.199  -2.4187   3.7857   0.4908
 7LZ  H71  H  HOH1  0   0.450  -2.6545   2.6672  -1.4240
 7LZ  H81  H  HCH2  0   0.241  -2.9838   0.9090   1.3316
 7LZ  H82  H  HCH2  0   0.237  -3.5914   2.3866   2.0524
 7LZ  H9   H  HCH1  0   0.233  -4.3090   1.2983  -0.6984
 7LZ  H91  H  HOH1  0   0.443  -5.2095   3.6231   0.5995
 7LZ  H10  H  H     0   0.235  -5.9869   1.5028   1.8680
 7LZ  H11  H  H     0   0.232  -6.9514  -0.5236   1.2279
 7LZ  H12  H  HCH1  0   0.244  -5.2533  -0.3257  -1.3177
 7LZ  H13  H  HCH1  0   0.203  -5.9473  -3.0450  -0.8642
 7LZ  H57  H  HOH1  0   0.446  -4.8746  -3.3919   1.1272
 7LZ  H14  H  HCH1  0   0.220  -3.5929  -3.4992  -0.8089
 7LZ  H56  H  HCH2  0   0.224  -3.0570  -0.4972  -0.8365
 7LZ  H54  H  HCH2  0   0.224  -2.9401  -1.5233   0.5638
 7LZ  H16  H  HCH1  0   0.211  -1.3345  -2.9220  -1.1780
 7LZ  H53  H  HCH2  0   0.221  -0.6307  -0.5948   0.6369
 7LZ  H52  H  HCH2  0   0.221  -0.8670  -2.2617   1.1204
 7LZ  H49  H  HCH2  0   0.227   1.1631  -2.9477  -0.1521
 7LZ  H48  H  HCH2  0   0.230   1.3282  -1.3190  -0.7726
 7LZ  H19  H  HCH1  0   0.189   1.6883  -0.4195   1.4822
 7LZ  H47  H  HOH1  0   0.452   0.5503  -1.8871   2.7310
 7LZ  H20  H  HCH1  0   0.247   3.4620  -2.8494   1.2124
 7LZ  H21  H  HCH1  0   0.258   3.4101  -1.8564  -0.9696
 7LZ  H22  H  HCH1  0   0.256   5.9484  -1.0140   0.4761
 7LZ  H23  H  H     0   0.241   5.6865  -1.7689  -2.4795
 7LZ  H24  H  H     0   0.241   6.8783   0.1999  -2.9447
 7LZ  H25  H  H     0   0.247   6.7229   0.8875   0.0852
 7LZ  H27  H  H     0   0.240   7.8999   2.3578  -2.3319
 7LZ  H28  H  H     0   0.243   7.8940   2.9028  -0.5701
 7LZ  H29  H  HCH3  0   0.224  -1.1141   4.2458   2.5160
 7LZ  H30  H  HCH3  0   0.240  -1.7346   2.7542   3.2202
 7LZ  H31  H  HCH3  0   0.241  -0.0011   3.0351   3.1555
 7LZ  H32  H  HCH3  0   0.223  -7.9760  -1.6097  -0.8661
 7LZ  H33  H  HCH3  0   0.232  -7.6692  -0.0793  -1.6923
 7LZ  H34  H  HCH3  0   0.232  -7.0787  -1.5894  -2.3833
 7LZ  H35  H  HCH3  0   0.219  -4.2632  -1.4448  -2.9670
 7LZ  H36  H  HCH3  0   0.238  -3.1262  -2.7800  -3.0800
 7LZ  H37  H  HCH3  0   0.229  -4.8420  -3.1109  -2.9308
 7LZ  H38  H  HCH3  0   0.231  -0.8602   0.0238  -1.8359
 7LZ  H39  H  HCH3  0   0.221   0.0344  -1.3499  -2.4940
 7LZ  H40  H  HCH3  0   0.231  -1.6436  -1.0994  -2.9379
 7LZ  H41  H  HCH3  0   0.226   3.9892  -0.0545   2.3647
 7LZ  H42  H  HCH3  0   0.244   3.6566  -1.5005   3.3108
 7LZ  H43  H  HCH3  0   0.234   5.1347  -1.3916   2.3801
 7LZ  H44  H  HCH3  0   0.248   6.8174  -3.2348  -0.3372
 7LZ  H45  H  HCH3  0   0.242   5.5684  -3.4080   0.8846
 7LZ  H46  H  HCH3  0   0.229   5.1817  -3.6782  -0.8153

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
 7LZ  C27  C12  single  1.531  0.020  1.531
 7LZ  O9   C9   single  1.420  0.020  1.420
 7LZ  O13  C13  single  1.412  0.020  1.412
 7LZ  C12  C13  single  1.555  0.020  1.555
 7LZ  C12  C11  single  1.503  0.020  1.503
 7LZ  C13  C14  single  1.539  0.020  1.539
 7LZ  C11  C10  double  1.331  0.020  1.331
 7LZ  C9   C10  single  1.500  0.020  1.500
 7LZ  C9   C8   single  1.528  0.020  1.528
 7LZ  O7   C7   single  1.411  0.020  1.411
 7LZ  C7   C8   single  1.533  0.020  1.533
 7LZ  C7   C6   single  1.537  0.020  1.537
 7LZ  C14  C28  single  1.526  0.020  1.526
 7LZ  C14  C15  single  1.529  0.020  1.529
 7LZ  C26  C25  double  1.335  0.020  1.335
 7LZ  C15  C16  single  1.542  0.020  1.542
 7LZ  C24  C25  single  1.454  0.020  1.454
 7LZ  C24  C23  double  1.337  0.020  1.337
 7LZ  C6   C5   single  1.495  0.020  1.495
 7LZ  C6   C61  single  1.529  0.020  1.529
 7LZ  C5   C4   double  1.335  0.020  1.335
 7LZ  C23  C22  single  1.500  0.020  1.500
 7LZ  C16  C17  single  1.533  0.020  1.533
 7LZ  C16  C29  single  1.528  0.020  1.528
 7LZ  C4   C3   single  1.450  0.020  1.450
 7LZ  C17  C18  single  1.525  0.020  1.525
 7LZ  C3   C2   double  1.337  0.020  1.337
 7LZ  C22  C31  single  1.530  0.020  1.530
 7LZ  C22  C21  single  1.541  0.020  1.541
 7LZ  C2   C1   single  1.485  0.020  1.485
 7LZ  C18  C19  single  1.528  0.020  1.528
 7LZ  O21  C21  single  1.441  0.020  1.441
 7LZ  O21  C1   single  1.327  0.020  1.327
 7LZ  C20  C21  single  1.530  0.020  1.530
 7LZ  C20  C19  single  1.538  0.020  1.538
 7LZ  C20  C30  single  1.529  0.020  1.529
 7LZ  C1   O1   double  1.206  0.020  1.206
 7LZ  C19  O19  single  1.418  0.020  1.418
 7LZ  C2   H2   single  0.930  0.020  1.080
 7LZ  C3   H3   single  0.930  0.020  1.080
 7LZ  C4   H4   single  0.930  0.020  1.080
 7LZ  C5   H5   single  0.930  0.020  1.080
 7LZ  C6   H6   single  0.970  0.020  1.090
 7LZ  C7   H7   single  0.970  0.020  1.090
 7LZ  O7   H71  single  0.850  0.020  0.980
 7LZ  C8   H81  single  0.970  0.020  1.090
 7LZ  C8   H82  single  0.970  0.020  1.090
 7LZ  C9   H9   single  0.970  0.020  1.090
 7LZ  O9   H91  single  0.850  0.020  0.980
 7LZ  C10  H10  single  0.930  0.020  1.080
 7LZ  C11  H11  single  0.930  0.020  1.080
 7LZ  C12  H12  single  0.970  0.020  1.090
 7LZ  C13  H13  single  0.970  0.020  1.090
 7LZ  O13  H57  single  0.850  0.020  0.980
 7LZ  C14  H14  single  0.970  0.020  1.090
 7LZ  C15  H56  single  0.970  0.020  1.090
 7LZ  C15  H54  single  0.970  0.020  1.090
 7LZ  C16  H16  single  0.970  0.020  1.090
 7LZ  C17  H53  single  0.970  0.020  1.090
 7LZ  C17  H52  single  0.970  0.020  1.090
 7LZ  C18  H49  single  0.970  0.020  1.090
 7LZ  C18  H48  single  0.970  0.020  1.090
 7LZ  C19  H19  single  0.970  0.020  1.090
 7LZ  O19  H47  single  0.850  0.020  0.980
 7LZ  C20  H20  single  0.970  0.020  1.090
 7LZ  C21  H21  single  0.970  0.020  1.090
 7LZ  C22  H22  single  0.970  0.020  1.090
 7LZ  C23  H23  single  0.930  0.020  1.080
 7LZ  C24  H24  single  0.930  0.020  1.080
 7LZ  C25  H25  single  0.930  0.020  1.080
 7LZ  C26  H27  single  0.930  0.020  1.080
 7LZ  C26  H28  single  0.930  0.020  1.080
 7LZ  C61  H29  single  0.970  0.020  1.090
 7LZ  C61  H30  single  0.970  0.020  1.090
 7LZ  C61  H31  single  0.970  0.020  1.090
 7LZ  C27  H32  single  0.970  0.020  1.090
 7LZ  C27  H33  single  0.970  0.020  1.090
 7LZ  C27  H34  single  0.970  0.020  1.090
 7LZ  C28  H35  single  0.970  0.020  1.090
 7LZ  C28  H36  single  0.970  0.020  1.090
 7LZ  C28  H37  single  0.970  0.020  1.090
 7LZ  C29  H38  single  0.970  0.020  1.090
 7LZ  C29  H39  single  0.970  0.020  1.090
 7LZ  C29  H40  single  0.970  0.020  1.090
 7LZ  C30  H41  single  0.970  0.020  1.090
 7LZ  C30  H42  single  0.970  0.020  1.090
 7LZ  C30  H43  single  0.970  0.020  1.090
 7LZ  C31  H44  single  0.970  0.020  1.090
 7LZ  C31  H45  single  0.970  0.020  1.090
 7LZ  C31  H46  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
 7LZ  O21  C1   O1   124.90  3.000
 7LZ  O1   C1   C2   122.74  3.000
 7LZ  O21  C1   C2   112.36  3.000
 7LZ  H2   C2   C3   119.77  3.000
 7LZ  H2   C2   C1   114.85  3.000
 7LZ  C3   C2   C1   125.14  3.000
 7LZ  H3   C3   C4   116.29  3.000
 7LZ  H3   C3   C2   117.44  3.000
 7LZ  C4   C3   C2   126.17  3.000
 7LZ  H4   C4   C5   118.48  3.000
 7LZ  H4   C4   C3   118.08  3.000
 7LZ  C5   C4   C3   123.38  3.000
 7LZ  H5   C5   C6   116.66  3.000
 7LZ  H5   C5   C4   119.36  3.000
 7LZ  C6   C5   C4   123.98  3.000
 7LZ  H6   C6   C61  108.59  3.000
 7LZ  H6   C6   C7   107.92  3.000
 7LZ  C61  C6   C7   111.07  3.000
 7LZ  H6   C6   C5   108.18  3.000
 7LZ  C61  C6   C5   110.30  3.000
 7LZ  C7   C6   C5   110.68  3.000
 7LZ  H7   C7   C8   108.87  3.000
 7LZ  H7   C7   O7   109.97  3.000
 7LZ  C8   C7   O7   111.79  3.000
 7LZ  H7   C7   C6   107.56  3.000
 7LZ  C8   C7   C6   110.97  3.000
 7LZ  O7   C7   C6   107.58  3.000
 7LZ  H71  O7   C7   108.24  3.000
 7LZ  H82  C8   H81  106.31  3.000
 7LZ  H82  C8   C9   109.02  3.000
 7LZ  H81  C8   C9   108.08  3.000
 7LZ  H82  C8   C7   109.36  3.000
 7LZ  H81  C8   C7   109.67  3.000
 7LZ  C9   C8   C7   114.11  3.000
 7LZ  H9   C9   C10  109.31  3.000
 7LZ  H9   C9   O9   105.15  3.000
 7LZ  C10  C9   O9   111.50  3.000
 7LZ  H9   C9   C8   108.64  3.000
 7LZ  C10  C9   C8   110.36  3.000
 7LZ  O9   C9   C8   111.70  3.000
 7LZ  H91  O9   C9   108.31  3.000
 7LZ  H10  C10  C11  117.80  3.000
 7LZ  H10  C10  C9   114.75  3.000
 7LZ  C11  C10  C9   127.44  3.000
 7LZ  H11  C11  C12  115.00  3.000
 7LZ  H11  C11  C10  117.07  3.000
 7LZ  C12  C11  C10  127.84  3.000
 7LZ  H12  C12  C27  106.59  3.000
 7LZ  H12  C12  C13  108.43  3.000
 7LZ  C27  C12  C13  110.45  3.000
 7LZ  H12  C12  C11  108.78  3.000
 7LZ  C13  C12  C11  113.45  3.000
 7LZ  C27  C12  C11  108.90  3.000
 7LZ  H13  C13  C14  105.89  3.000
 7LZ  H13  C13  O13  109.00  3.000
 7LZ  C14  C13  O13  111.70  3.000
 7LZ  H13  C13  C12  107.25  3.000
 7LZ  C14  C13  C12  113.87  3.000
 7LZ  O13  C13  C12  108.92  3.000
 7LZ  H57  O13  C13  107.69  3.000
 7LZ  H14  C14  C28  106.53  3.000
 7LZ  H14  C14  C15  106.92  3.000
 7LZ  C28  C14  C15  113.80  3.000
 7LZ  H14  C14  C13  105.64  3.000
 7LZ  C15  C14  C13  112.87  3.000
 7LZ  C28  C14  C13  110.48  3.000
 7LZ  H54  C15  H56  105.41  3.000
 7LZ  H54  C15  C16  109.11  3.000
 7LZ  H56  C15  C16  108.07  3.000
 7LZ  H54  C15  C14  107.55  3.000
 7LZ  H56  C15  C14  110.72  3.000
 7LZ  C16  C15  C14  115.50  3.000
 7LZ  H16  C16  C29  108.51  3.000
 7LZ  H16  C16  C17  107.64  3.000
 7LZ  C29  C16  C17  111.55  3.000
 7LZ  H16  C16  C15  108.79  3.000
 7LZ  C29  C16  C15  111.29  3.000
 7LZ  C17  C16  C15  108.96  3.000
 7LZ  H52  C17  H53  106.07  3.000
 7LZ  H52  C17  C18  109.85  3.000
 7LZ  H53  C17  C18  109.02  3.000
 7LZ  H52  C17  C16  107.76  3.000
 7LZ  H53  C17  C16  107.72  3.000
 7LZ  C18  C17  C16  115.95  3.000
 7LZ  H48  C18  H49  106.35  3.000
 7LZ  H48  C18  C19  109.20  3.000
 7LZ  H49  C18  C19  110.02  3.000
 7LZ  H48  C18  C17  108.68  3.000
 7LZ  H49  C18  C17  110.24  3.000
 7LZ  C19  C18  C17  112.16  3.000
 7LZ  H19  C19  C20  107.79  3.000
 7LZ  H19  C19  O19  109.22  3.000
 7LZ  C20  C19  O19  105.61  3.000
 7LZ  H19  C19  C18  107.89  3.000
 7LZ  O19  C19  C18  110.95  3.000
 7LZ  C20  C19  C18  115.23  3.000
 7LZ  H47  O19  C19  108.59  3.000
 7LZ  H20  C20  C30  109.04  3.000
 7LZ  H20  C20  C21  105.45  3.000
 7LZ  C30  C20  C21  112.72  3.000
 7LZ  H20  C20  C19  106.10  3.000
 7LZ  C30  C20  C19  109.78  3.000
 7LZ  C21  C20  C19  113.36  3.000
 7LZ  H21  C21  C22  108.01  3.000
 7LZ  H21  C21  O21  109.57  3.000
 7LZ  C22  C21  O21  108.11  3.000
 7LZ  H21  C21  C20  109.35  3.000
 7LZ  O21  C21  C20  107.77  3.000
 7LZ  C22  C21  C20  113.97  3.000
 7LZ  C21  O21  C1   120.32  3.000
 7LZ  H22  C22  C31  108.29  3.000
 7LZ  H22  C22  C23  109.16  3.000
 7LZ  C31  C22  C23  109.46  3.000
 7LZ  H22  C22  C21  108.25  3.000
 7LZ  C31  C22  C21  111.11  3.000
 7LZ  C23  C22  C21  110.50  3.000
 7LZ  H23  C23  C24  117.64  3.000
 7LZ  H23  C23  C22  115.37  3.000
 7LZ  C24  C23  C22  126.99  3.000
 7LZ  H24  C24  C25  115.64  3.000
 7LZ  H24  C24  C23  117.80  3.000
 7LZ  C25  C24  C23  126.55  3.000
 7LZ  H25  C25  C26  118.69  3.000
 7LZ  H25  C25  C24  118.07  3.000
 7LZ  C26  C25  C24  123.23  3.000
 7LZ  H28  C26  H27  116.80  3.000
 7LZ  H28  C26  C25  121.53  3.000
 7LZ  H27  C26  C25  121.68  3.000
 7LZ  H31  C61  H30  107.46  3.000
 7LZ  H31  C61  H29  107.95  3.000
 7LZ  H30  C61  H29  107.75  3.000
 7LZ  H31  C61  C6   110.92  3.000
 7LZ  H30  C61  C6   111.78  3.000
 7LZ  H29  C61  C6   110.82  3.000
 7LZ  H34  C27  H33  107.77  3.000
 7LZ  H34  C27  H32  107.69  3.000
 7LZ  H33  C27  H32  108.02  3.000
 7LZ  H34  C27  C12  110.80  3.000
 7LZ  H33  C27  C12  111.21  3.000
 7LZ  H32  C27  C12  111.20  3.000
 7LZ  H37  C28  H36  106.98  3.000
 7LZ  H37  C28  H35  107.70  3.000
 7LZ  H36  C28  H35  107.28  3.000
 7LZ  H37  C28  C14  110.97  3.000
 7LZ  H36  C28  C14  111.47  3.000
 7LZ  H35  C28  C14  112.19  3.000
 7LZ  H40  C29  H39  107.02  3.000
 7LZ  H40  C29  H38  107.28  3.000
 7LZ  H39  C29  H38  108.01  3.000
 7LZ  H40  C29  C16  111.47  3.000
 7LZ  H39  C29  C16  112.59  3.000
 7LZ  H38  C29  C16  110.23  3.000
 7LZ  H43  C30  H42  106.98  3.000
 7LZ  H43  C30  H41  107.67  3.000
 7LZ  H42  C30  H41  107.69  3.000
 7LZ  H43  C30  C20  112.43  3.000
 7LZ  H42  C30  C20  110.74  3.000
 7LZ  H41  C30  C20  111.12  3.000
 7LZ  H46  C31  H45  107.91  3.000
 7LZ  H46  C31  H44  107.62  3.000
 7LZ  H45  C31  H44  107.32  3.000
 7LZ  H46  C31  C22  111.33  3.000
 7LZ  H45  C31  C22  112.36  3.000
 7LZ  H44  C31  C22  110.10  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
 7LZ  Var_01  C4   C3   C2   C1      0.68   0.0  0
 7LZ  Var_02  C6   C5   C4   C3    177.66   0.0  0
 7LZ  Var_03  C12  C11  C10  C9     -4.10   0.0  0
 7LZ  Var_04  C5   C4   C3   C2   -171.29  30.0  1
 7LZ  Var_05  O21  C1   C2   C3    -69.00  30.0  1
 7LZ  Var_06  C19  C18  C17  C16   173.81  30.0  1
 7LZ  Var_07  H5   C5   C4   C3     -2.22   0.0  0
 7LZ  Var_08  H2   C2   C3   C4    174.79   0.0  0
 7LZ  Var_09  H10  C10  C11  C12   177.22   0.0  0
 7LZ  Var_10  C25  C24  C23  C22    -1.32   0.0  2
 7LZ  Var_11  C26  C25  C24  C23  -178.11  30.0  2
 7LZ  Var_12  H27  C26  C25  C24    -0.03   0.0  2

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
 7LZ  chir_01  C6   C7   C5   C61  negativ
 7LZ  chir_02  C7   O7   C6   C8   positiv
 7LZ  chir_03  C9   O9   C10  C8   positiv
 7LZ  chir_04  C12  C27  C13  C11  positiv
 7LZ  chir_05  C13  O13  C12  C14  negativ
 7LZ  chir_06  C14  C15  C28  C13  positiv
 7LZ  chir_07  C16  C15  C17  C29  positiv
 7LZ  chir_08  C19  O19  C18  C20  positiv
 7LZ  chir_09  C20  C21  C19  C30  positiv
 7LZ  chir_10  C21  O21  C20  C22  positiv
 7LZ  chir_11  C22  C23  C31  C21  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
 7LZ  plan-1  C9   0.020
 7LZ  plan-1  C10  0.020
 7LZ  plan-1  C11  0.020
 7LZ  plan-1  C12  0.020
 7LZ  plan-1  H10  0.020
 7LZ  plan-1  H11  0.020
 7LZ  plan-2  C24  0.020
 7LZ  plan-2  C25  0.020
 7LZ  plan-2  C26  0.020
 7LZ  plan-2  H25  0.020
 7LZ  plan-2  H27  0.020
 7LZ  plan-2  H28  0.020
 7LZ  plan-3  C22  0.020
 7LZ  plan-3  C23  0.020
 7LZ  plan-3  C24  0.020
 7LZ  plan-3  C25  0.020
 7LZ  plan-3  H23  0.020
 7LZ  plan-3  H24  0.020
 7LZ  plan-4  C3   0.020
 7LZ  plan-4  C4   0.020
 7LZ  plan-4  C5   0.020
 7LZ  plan-4  C6   0.020
 7LZ  plan-4  H4   0.020
 7LZ  plan-4  H5   0.020
 7LZ  plan-5  C1   0.020
 7LZ  plan-5  C2   0.020
 7LZ  plan-5  C3   0.020
 7LZ  plan-5  C4   0.020
 7LZ  plan-5  H2   0.020
 7LZ  plan-5  H3   0.020
 7LZ  plan-6  C1   0.020
 7LZ  plan-6  C2   0.020
 7LZ  plan-6  O1   0.020
 7LZ  plan-6  O21  0.020

