# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 23:18:36 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-5,7,9,11,13,15-hexamethyl-19-[(2~{S},3~{R})-3-methyl-6-oxidanylidene-oxan-2-yl]-8,14,18-tris(oxidanyl)nonadeca-3,11,16-trien-6-yl] carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C/[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)CC[C@H]1C
#
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
 L95  L95  '[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-5,7,9,11,13,15-hexamethyl-19-[(2~{S},3~{R})-3-methyl-6-oxidanylidene-oxan-2-yl]-8,14,18-tris(oxidanyl)nonadeca-3,11,16-trien-6-yl] carbamate'  ligand  95  40  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L95
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
 L95  C4    C  CH1   0  -0.305  -1.9821  64.9741  25.5225
 L95  C14   C  C     0   0.118   0.7002  59.4160  26.0920
 L95  C5    C  CH1   0   0.075  -1.1385  64.1288  24.5806
 L95  C6    C  CH2   0  -0.506  -1.8254  62.8607  24.1124
 L95  C11   C  CH1   0   0.091   0.3109  57.7609  22.8909
 L95  C7    C  CH1   0  -0.005  -1.0051  61.9707  23.1785
 L95  C8    C  C1    0  -0.226  -1.8293  60.7818  22.7696
 L95  C9    C  C1    0  -0.189  -1.3565  59.5848  22.4303
 L95  C10   C  CH1   0  -0.317   0.0861  59.1759  22.3494
 L95  C12   C  CH1   0  -0.327  -0.0100  57.6333  24.3933
 L95  C13   C  C1    0  -0.249   0.9525  58.4648  25.1887
 L95  C3    C  CH2   0  -0.436  -1.1097  66.1027  26.0538
 L95  C1    C  C     0   0.550   0.7503  64.3691  26.1422
 L95  C15   C  CH2   0  -0.528  -0.6710  59.9096  26.4703
 L95  C16   C  CH1   0  -0.265  -1.1348  59.4468  27.8620
 L95  C17   C  CH1   0   0.075  -2.4696  60.0944  28.2596
 L95  C18   C  CH1   0  -0.297  -2.4856  61.6335  28.1806
 L95  C19   C  CH1   0   0.058  -3.8557  62.1938  28.5931
 L95  C2    C  CH2   0  -0.603   0.0729  65.5320  26.8141
 L95  C20   C  CH1   0  -0.337  -5.0468  61.6583  27.7851
 L95  C21   C  C1    0  -0.203  -4.8595  61.8280  26.3051
 L95  C22   C  C1    0  -0.215  -5.0365  60.9085  25.3569
 L95  C23   C  CH2   0  -0.496  -5.4375  59.4757  25.5212
 L95  C24   C  CH3   0  -0.678  -4.4594  58.5176  24.8453
 L95  C26   C  CH3   0  -0.676  -3.2235  65.5187  24.8272
 L95  C27   C  CH3   0  -0.644   0.5779  59.3027  20.9034
 L95  C28   C  CH3   0  -0.682   0.0985  56.1721  24.8441
 L95  C29   C  CH3   0  -0.722   1.8291  60.0945  26.8161
 L95  C30   C  CH3   0  -0.656  -1.2580  57.9265  27.8986
 L95  C31   C  CH3   0  -0.694  -1.3647  62.2607  29.0069
 L95  C32   C  CH3   0  -0.652  -6.3561  62.3111  28.2374
 L95  N33   N  NH2   0  -0.838  -3.7674  65.7163  29.0790
 L95  O1    O  O     0  -0.449   1.8391  63.9702  26.4759
 L95  O11   O  OH1   0  -0.675  -0.4602  56.8791  22.1016
 L95  O17   O  OH1   0  -0.675  -2.7715  59.6626  29.5765
 L95  O19   O  O2    0  -0.495  -3.8203  63.6150  28.4133
 L95  O33   O  O     0  -0.507  -4.0354  64.0722  30.6188
 L95  O5    O  O2    0  -0.455   0.1107  63.7145  25.1806
 L95  O7    O  OH1   0  -0.671  -0.6249  62.6602  21.9947
 L95  H4    H  HCH1  0   0.252  -2.2995  64.3513  26.3670
 L95  H5    H  HCH1  0   0.235  -0.8756  64.7496  23.7145
 L95  H61   H  HCH2  0   0.249  -2.7470  63.1445  23.5979
 L95  H62   H  HCH2  0   0.254  -2.1298  62.2723  24.9835
 L95  H11   H  HCH1  0   0.200   1.3829  57.5323  22.7703
 L95  H7    H  HCH1  0   0.224  -0.1133  61.6197  23.7108
 L95  H8    H  H     0   0.236  -2.9046  60.9351  22.7247
 L95  H9    H  H     0   0.238  -2.0802  58.8334  22.1281
 L95  H10   H  HCH1  0   0.249   0.6906  59.8482  22.9637
 L95  H12   H  HCH1  0   0.237  -1.0373  57.9709  24.5645
 L95  H13   H  H     0   0.218   1.9991  58.2153  25.0133
 L95  H31   H  HCH2  0   0.235  -0.7675  66.7229  25.2196
 L95  H32   H  HCH2  0   0.252  -1.6862  66.7527  26.7144
 L95  H152  H  HCH2  0   0.241  -0.6375  61.0025  26.4365
 L95  H151  H  HCH2  0   0.241  -1.4186  59.6090  25.7320
 L95  H16   H  HCH1  0   0.227  -0.3807  59.7417  28.5999
 L95  H17   H  HCH1  0   0.223  -3.2188  59.7100  27.5526
 L95  H18   H  HCH1  0   0.252  -2.3384  61.9086  27.1310
 L95  H19   H  HCH1  0   0.246  -4.0350  61.9765  29.6487
 L95  H022  H  HCH2  0   0.286   0.8312  66.2875  27.0232
 L95  H021  H  HCH2  0   0.287  -0.2612  65.1613  27.7893
 L95  H20   H  HCH1  0   0.250  -5.1317  60.5946  28.0221
 L95  H21   H  H     0   0.248  -4.5884  62.8291  25.9793
 L95  H22   H  H     0   0.232  -4.8772  61.2216  24.3273
 L95  H231  H  HCH2  0   0.239  -6.4276  59.3371  25.0744
 L95  H223  H  HCH2  0   0.233  -5.5439  59.2130  26.5754
 L95  H243  H  HCH3  0   0.231  -4.8060  57.4866  24.9194
 L95  H242  H  HCH3  0   0.224  -4.3424  58.7542  23.7864
 L95  H241  H  HCH3  0   0.237  -3.4716  58.5714  25.3051
 L95  H262  H  HCH3  0   0.243  -3.7507  66.2036  25.4925
 L95  H263  H  HCH3  0   0.228  -2.9605  66.0714  23.9230
 L95  H261  H  HCH3  0   0.242  -3.9246  64.7318  24.5510
 L95  H272  H  HCH3  0   0.222   1.6175  58.9798  20.8153
 L95  H273  H  HCH3  0   0.223  -0.0185  58.7013  20.2176
 L95  H271  H  HCH3  0   0.227   0.5199  60.3399  20.5751
 L95  H281  H  HCH3  0   0.245  -0.0509  56.0847  25.9191
 L95  H282  H  HCH3  0   0.228  -0.6501  55.5378  24.3670
 L95  H283  H  HCH3  0   0.219   1.0862  55.7631  24.6165
 L95  H293  H  HCH3  0   0.231   1.8210  61.1713  26.6300
 L95  H291  H  HCH3  0   0.232   1.7443  59.9672  27.8982
 L95  H292  H  HCH3  0   0.236   2.8009  59.7060  26.5128
 L95  H303  H  HCH3  0   0.233  -1.5763  57.5664  28.8749
 L95  H301  H  HCH3  0   0.211  -1.9809  57.5776  27.1556
 L95  H302  H  HCH3  0   0.232  -0.3026  57.4563  27.6683
 L95  H312  H  HCH3  0   0.244  -1.3476  63.3461  28.9113
 L95  H313  H  HCH3  0   0.225  -1.4638  62.0192  30.0661
 L95  H311  H  HCH3  0   0.240  -0.3860  61.9109  28.6777
 L95  H333  H  HCH3  0   0.228  -6.4718  62.2534  29.3215
 L95  H321  H  HCH3  0   0.226  -6.4127  63.3606  27.9463
 L95  H322  H  HCH3  0   0.237  -7.2050  61.8000  27.7834
 L95  H332  H  HNH2  0   0.403  -3.9236  66.4461  29.7522
 L95  H331  H  HNH2  0   0.412  -3.7786  65.9734  28.1064
 L95  H011  H  HOH1  0   0.452  -0.1598  55.9789  22.2541
 L95  H017  H  HOH1  0   0.450  -3.7237  59.5775  29.6743
 L95  HO7   H  HOH1  0   0.449   0.1144  63.2403  22.2019
 L95  C33   C  C     0   0.712  -3.8948  64.4342  29.4693

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
 L95  C27  C10   single  1.533  0.020  1.533
 L95  O7   C7    single  1.422  0.020  1.422
 L95  O11  C11   single  1.412  0.020  1.412
 L95  C10  C9    single  1.502  0.020  1.502
 L95  C10  C11   single  1.532  0.020  1.532
 L95  C9   C8    double  1.331  0.020  1.331
 L95  C8   C7    single  1.503  0.020  1.503
 L95  C11  C12   single  1.542  0.020  1.542
 L95  C7   C6    single  1.529  0.020  1.529
 L95  C6   C5    single  1.516  0.020  1.516
 L95  C12  C28   single  1.533  0.020  1.533
 L95  C12  C13   single  1.500  0.020  1.500
 L95  C24  C23   single  1.527  0.020  1.527
 L95  C5   O5    single  1.446  0.020  1.446
 L95  C5   C4    single  1.521  0.020  1.521
 L95  C26  C4    single  1.523  0.020  1.523
 L95  C13  C14   double  1.336  0.020  1.336
 L95  C22  C23   single  1.497  0.020  1.497
 L95  C22  C21   double  1.333  0.020  1.333
 L95  O5   C1    single  1.327  0.020  1.327
 L95  C4   C3    single  1.522  0.020  1.522
 L95  C3   C2    single  1.517  0.020  1.517
 L95  C14  C15   single  1.506  0.020  1.506
 L95  C14  C29   single  1.503  0.020  1.503
 L95  C21  C20   single  1.501  0.020  1.501
 L95  C1   O1    double  1.207  0.020  1.207
 L95  C1   C2    single  1.504  0.020  1.504
 L95  C15  C16   single  1.538  0.020  1.538
 L95  C20  C32   single  1.531  0.020  1.531
 L95  C20  C19   single  1.536  0.020  1.536
 L95  C16  C30   single  1.526  0.020  1.526
 L95  C16  C17   single  1.536  0.020  1.536
 L95  O19  C19   single  1.433  0.020  1.433
 L95  O19  C33   single  1.339  0.020  1.339
 L95  C18  C17   single  1.541  0.020  1.541
 L95  C18  C19   single  1.537  0.020  1.537
 L95  C18  C31   single  1.527  0.020  1.527
 L95  C17  O17   single  1.418  0.020  1.418
 L95  N33  C33   single  1.346  0.020  1.346
 L95  C33  O33   double  1.213  0.020  1.213
 L95  C4   H4    single  0.970  0.020  1.090
 L95  C5   H5    single  0.970  0.020  1.090
 L95  C6   H61   single  0.970  0.020  1.090
 L95  C6   H62   single  0.970  0.020  1.090
 L95  C11  H11   single  0.970  0.020  1.090
 L95  C7   H7    single  0.970  0.020  1.090
 L95  C8   H8    single  0.930  0.020  1.080
 L95  C9   H9    single  0.930  0.020  1.080
 L95  C10  H10   single  0.970  0.020  1.090
 L95  C12  H12   single  0.970  0.020  1.090
 L95  C13  H13   single  0.930  0.020  1.080
 L95  C3   H31   single  0.970  0.020  1.090
 L95  C3   H32   single  0.970  0.020  1.090
 L95  C15  H152  single  0.970  0.020  1.090
 L95  C15  H151  single  0.970  0.020  1.090
 L95  C16  H16   single  0.970  0.020  1.090
 L95  C17  H17   single  0.970  0.020  1.090
 L95  C18  H18   single  0.970  0.020  1.090
 L95  C19  H19   single  0.970  0.020  1.090
 L95  C2   H022  single  0.970  0.020  1.090
 L95  C2   H021  single  0.970  0.020  1.090
 L95  C20  H20   single  0.970  0.020  1.090
 L95  C21  H21   single  0.930  0.020  1.080
 L95  C22  H22   single  0.930  0.020  1.080
 L95  C23  H231  single  0.970  0.020  1.090
 L95  C23  H223  single  0.970  0.020  1.090
 L95  C24  H243  single  0.970  0.020  1.090
 L95  C24  H242  single  0.970  0.020  1.090
 L95  C24  H241  single  0.970  0.020  1.090
 L95  C26  H262  single  0.970  0.020  1.090
 L95  C26  H263  single  0.970  0.020  1.090
 L95  C26  H261  single  0.970  0.020  1.090
 L95  C27  H272  single  0.970  0.020  1.090
 L95  C27  H273  single  0.970  0.020  1.090
 L95  C27  H271  single  0.970  0.020  1.090
 L95  C28  H281  single  0.970  0.020  1.090
 L95  C28  H282  single  0.970  0.020  1.090
 L95  C28  H283  single  0.970  0.020  1.090
 L95  C29  H293  single  0.970  0.020  1.090
 L95  C29  H291  single  0.970  0.020  1.090
 L95  C29  H292  single  0.970  0.020  1.090
 L95  C30  H303  single  0.970  0.020  1.090
 L95  C30  H301  single  0.970  0.020  1.090
 L95  C30  H302  single  0.970  0.020  1.090
 L95  C31  H312  single  0.970  0.020  1.090
 L95  C31  H313  single  0.970  0.020  1.090
 L95  C31  H311  single  0.970  0.020  1.090
 L95  C32  H333  single  0.970  0.020  1.090
 L95  C32  H321  single  0.970  0.020  1.090
 L95  C32  H322  single  0.970  0.020  1.090
 L95  N33  H332  single  0.860  0.020  1.020
 L95  N33  H331  single  0.860  0.020  1.020
 L95  O11  H011  single  0.850  0.020  0.980
 L95  O17  H017  single  0.850  0.020  0.980
 L95  O7   HO7   single  0.850  0.020  0.980

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
 L95  H4    C4   C26   108.58  3.000
 L95  H4    C4   C3    108.56  3.000
 L95  C26   C4   C3    111.18  3.000
 L95  H4    C4   C5    108.77  3.000
 L95  C3    C4   C5    108.08  3.000
 L95  C26   C4   C5    111.59  3.000
 L95  C29   C14  C15   114.51  3.000
 L95  C29   C14  C13   120.36  3.000
 L95  C15   C14  C13   125.13  3.000
 L95  H5    C5   O5    106.41  3.000
 L95  H5    C5   C6    109.75  3.000
 L95  O5    C5   C6    106.25  3.000
 L95  H5    C5   C4    107.88  3.000
 L95  O5    C5   C4    112.41  3.000
 L95  C6    C5   C4    113.88  3.000
 L95  H62   C6   H61   106.25  3.000
 L95  H62   C6   C7    108.82  3.000
 L95  H61   C6   C7    108.42  3.000
 L95  H62   C6   C5    109.26  3.000
 L95  H61   C6   C5    108.07  3.000
 L95  C7    C6   C5    115.62  3.000
 L95  H11   C11  O11   109.89  3.000
 L95  H11   C11  C12   106.96  3.000
 L95  O11   C11  C12   112.29  3.000
 L95  H11   C11  C10   107.19  3.000
 L95  C12   C11  C10   112.98  3.000
 L95  O11   C11  C10   107.40  3.000
 L95  H7    C7   O7    110.00  3.000
 L95  H7    C7   C8    108.96  3.000
 L95  O7    C7   C8    107.68  3.000
 L95  H7    C7   C6    109.04  3.000
 L95  C8    C7   C6    109.41  3.000
 L95  O7    C7   C6    111.71  3.000
 L95  H8    C8   C9    117.89  3.000
 L95  H8    C8   C7    116.23  3.000
 L95  C9    C8   C7    125.86  3.000
 L95  H9    C9   C10   115.90  3.000
 L95  H9    C9   C8    117.16  3.000
 L95  C10   C9   C8    126.86  3.000
 L95  H10   C10  C27   107.57  3.000
 L95  H10   C10  C9    109.49  3.000
 L95  C27   C10  C9    109.67  3.000
 L95  H10   C10  C11   106.76  3.000
 L95  C9    C10  C11   111.93  3.000
 L95  C27   C10  C11   111.28  3.000
 L95  H12   C12  C28   108.32  3.000
 L95  H12   C12  C13   110.38  3.000
 L95  C28   C12  C13   109.09  3.000
 L95  H12   C12  C11   108.79  3.000
 L95  C13   C12  C11   109.71  3.000
 L95  C28   C12  C11   110.53  3.000
 L95  H13   C13  C12   113.82  3.000
 L95  H13   C13  C14   116.94  3.000
 L95  C12   C13  C14   129.20  3.000
 L95  H32   C3   H31   106.80  3.000
 L95  H32   C3   C2    109.41  3.000
 L95  H31   C3   C2    110.57  3.000
 L95  H32   C3   C4    110.49  3.000
 L95  H31   C3   C4    109.47  3.000
 L95  C2    C3   C4    110.04  3.000
 L95  O5    C1   O1    118.16  3.000
 L95  O1    C1   C2    122.58  3.000
 L95  O5    C1   C2    119.20  3.000
 L95  H151  C15  H152  105.95  3.000
 L95  H151  C15  C16   108.79  3.000
 L95  H152  C15  C16   109.75  3.000
 L95  H151  C15  C14   111.29  3.000
 L95  H152  C15  C14   106.97  3.000
 L95  C16   C15  C14   113.79  3.000
 L95  H16   C16  C30   107.92  3.000
 L95  H16   C16  C17   108.08  3.000
 L95  C30   C16  C17   110.10  3.000
 L95  H16   C16  C15   108.72  3.000
 L95  C17   C16  C15   111.68  3.000
 L95  C30   C16  C15   110.23  3.000
 L95  H17   C17  O17   110.22  3.000
 L95  H17   C17  C18   108.00  3.000
 L95  O17   C17  C18   110.45  3.000
 L95  H17   C17  C16   106.16  3.000
 L95  O17   C17  C16   107.28  3.000
 L95  C18   C17  C16   114.63  3.000
 L95  H18   C18  C31   108.47  3.000
 L95  H18   C18  C19   106.60  3.000
 L95  C31   C18  C19   111.06  3.000
 L95  H18   C18  C17   107.38  3.000
 L95  C31   C18  C17   112.01  3.000
 L95  C19   C18  C17   111.08  3.000
 L95  H19   C19  O19   108.82  3.000
 L95  H19   C19  C20   108.16  3.000
 L95  O19   C19  C20   107.39  3.000
 L95  H19   C19  C18   109.47  3.000
 L95  O19   C19  C18   107.81  3.000
 L95  C20   C19  C18   115.03  3.000
 L95  H021  C2   H022  106.01  3.000
 L95  H021  C2   C1    105.87  3.000
 L95  H022  C2   C1    107.95  3.000
 L95  H021  C2   C3    109.61  3.000
 L95  H022  C2   C3    112.18  3.000
 L95  C1    C2   C3    114.71  3.000
 L95  H20   C20  C32   106.52  3.000
 L95  H20   C20  C21   109.48  3.000
 L95  C32   C20  C21   110.46  3.000
 L95  H20   C20  C19   106.59  3.000
 L95  C32   C20  C19   111.04  3.000
 L95  C21   C20  C19   112.49  3.000
 L95  H21   C21  C22   117.08  3.000
 L95  H21   C21  C20   115.51  3.000
 L95  C22   C21  C20   127.36  3.000
 L95  H22   C22  C23   114.74  3.000
 L95  H22   C22  C21   117.09  3.000
 L95  C23   C22  C21   128.16  3.000
 L95  H223  C23  H231  105.99  3.000
 L95  H223  C23  C24   109.81  3.000
 L95  H231  C23  C24   108.61  3.000
 L95  H223  C23  C22   111.25  3.000
 L95  H231  C23  C22   108.57  3.000
 L95  C24   C23  C22   112.36  3.000
 L95  H241  C24  H242  107.53  3.000
 L95  H241  C24  H243  107.81  3.000
 L95  H242  C24  H243  107.77  3.000
 L95  H241  C24  C23   111.25  3.000
 L95  H242  C24  C23   111.23  3.000
 L95  H243  C24  C23   111.08  3.000
 L95  H261  C26  H263  108.10  3.000
 L95  H261  C26  H262  107.29  3.000
 L95  H263  C26  H262  107.68  3.000
 L95  H261  C26  C4    112.45  3.000
 L95  H263  C26  C4    111.26  3.000
 L95  H262  C26  C4    109.87  3.000
 L95  H271  C27  H273  107.85  3.000
 L95  H271  C27  H272  107.93  3.000
 L95  H273  C27  H272  107.88  3.000
 L95  H271  C27  C10   110.25  3.000
 L95  H273  C27  C10   111.87  3.000
 L95  H272  C27  C10   110.93  3.000
 L95  H283  C28  H282  108.15  3.000
 L95  H283  C28  H281  107.43  3.000
 L95  H282  C28  H281  106.91  3.000
 L95  H283  C28  C12   111.06  3.000
 L95  H282  C28  C12   112.15  3.000
 L95  H281  C28  C12   110.92  3.000
 L95  H292  C29  H291  107.65  3.000
 L95  H292  C29  H293  108.09  3.000
 L95  H291  C29  H293  106.43  3.000
 L95  H292  C29  C14   112.01  3.000
 L95  H291  C29  C14   111.48  3.000
 L95  H293  C29  C14   110.93  3.000
 L95  H302  C30  H301  107.37  3.000
 L95  H302  C30  H303  107.66  3.000
 L95  H301  C30  H303  108.10  3.000
 L95  H302  C30  C16   110.74  3.000
 L95  H301  C30  C16   110.79  3.000
 L95  H303  C30  C16   112.01  3.000
 L95  H311  C31  H313  107.68  3.000
 L95  H311  C31  H312  106.20  3.000
 L95  H313  C31  H312  107.88  3.000
 L95  H311  C31  C18   111.33  3.000
 L95  H313  C31  C18   111.58  3.000
 L95  H312  C31  C18   111.91  3.000
 L95  H322  C32  H321  107.44  3.000
 L95  H322  C32  H333  107.84  3.000
 L95  H321  C32  H333  108.08  3.000
 L95  H322  C32  C20   110.06  3.000
 L95  H321  C32  C20   112.07  3.000
 L95  H333  C32  C20   111.18  3.000
 L95  H331  N33  H332  117.41  3.000
 L95  H331  N33  C33   121.51  3.000
 L95  H332  N33  C33   118.85  3.000
 L95  H011  O11  C11   108.99  3.000
 L95  H017  O17  C17   109.41  3.000
 L95  C33   O19  C19   120.44  3.000
 L95  C1    O5   C5    125.12  3.000
 L95  HO7   O7   C7    108.57  3.000
 L95  O33   C33  O19   124.84  3.000
 L95  O33   C33  N33   124.74  3.000
 L95  O19   C33  N33   110.41  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
 L95  Var_01  C1    C2   C3   C4     43.96  30.0  1
 L95  Var_02  O5    C1   C2   C3    -17.36  30.0  1
 L95  Var_03  C10   C9   C8   C7     -1.64   0.0  2
 L95  Var_04  C15   C14  C13  C12    -2.85   0.0  2
 L95  Var_05  C23   C22  C21  C20    -1.31   0.0  2
 L95  Var_06  C16   C15  C14  C13   107.29  30.0  3
 L95  Var_07  N33   C33  O19  C19   176.52  30.0  3
 L95  Var_08  C24   C23  C22  C21  -126.04  30.0  3
 L95  Var_09  H293  C29  C14  C13   120.36  30.0  3
 L95  Var_10  H243  C24  C23  C22  -176.16  30.0  3
 L95  Var_11  H332  N33  C33  O19   172.12  30.0  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
 L95  chir_01  C4   C5   C26  C3   positiv
 L95  chir_02  C5   O5   C6   C4   negativ
 L95  chir_03  C11  O11  C10  C12  negativ
 L95  chir_04  C7   O7   C8   C6   positiv
 L95  chir_05  C10  C27  C9   C11  negativ
 L95  chir_06  C12  C11  C28  C13  negativ
 L95  chir_07  C16  C15  C30  C17  positiv
 L95  chir_08  C17  O17  C16  C18  positiv
 L95  chir_09  C18  C17  C19  C31  negativ
 L95  chir_10  C19  O19  C18  C20  positiv
 L95  chir_11  C20  C21  C32  C19  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
 L95  plan-1  C1   0.020
 L95  plan-1  C2   0.020
 L95  plan-1  O1   0.020
 L95  plan-1  O5   0.020
 L95  plan-2  C7   0.020
 L95  plan-2  C8   0.020
 L95  plan-2  C9   0.020
 L95  plan-2  C10  0.020
 L95  plan-2  H8   0.020
 L95  plan-2  H9   0.020
 L95  plan-3  C14  0.020
 L95  plan-3  C12  0.020
 L95  plan-3  C13  0.020
 L95  plan-3  C15  0.020
 L95  plan-3  C29  0.020
 L95  plan-3  H13  0.020
 L95  plan-4  C20  0.020
 L95  plan-4  C21  0.020
 L95  plan-4  C22  0.020
 L95  plan-4  C23  0.020
 L95  plan-4  H21  0.020
 L95  plan-4  H22  0.020
 L95  plan-5  N33  0.020
 L95  plan-5  O19  0.020
 L95  plan-5  O33  0.020
 L95  plan-5  C33  0.020

