# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 02:20:23 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (3beta)-lanosta-8,24-dien-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3
#
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
 LAN  LAN  (3beta)-lanosta-8,24-dien-3-ol  ligand  81  31  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LAN
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
 LAN  C6    C  C     0   0.076  -0.6833  -0.0428  -1.1706
 LAN  C5    C  CH2   0  -0.499  -1.9422   0.4413  -1.8316
 LAN  C4    C  CH2   0  -0.444  -1.7242   0.9958  -3.2303
 LAN  C3    C  CH1   0  -0.187  -0.7281   0.1256  -3.9863
 LAN  C25   C  CT    0  -0.097  -0.7618   0.3000  -5.5297
 LAN  C26   C  CH3   0  -0.666  -0.4672   1.7278  -5.9990
 LAN  C27   C  CH3   0  -0.663  -2.1665  -0.0739  -6.0297
 LAN  C28   C  CH1   0   0.119   0.2345  -0.7105  -6.1232
 LAN  O29   O  OH1   0  -0.680   0.2762  -0.5465  -7.5272
 LAN  C30   C  CH2   0  -0.482   1.6217  -0.5975  -5.5119
 LAN  C31   C  CH2   0  -0.438   1.5865  -0.7999  -4.0049
 LAN  C1    C  CT    0  -0.097   0.6573   0.1988  -3.2920
 LAN  C2    C  CH3   0  -0.668   1.3103   1.5957  -3.3086
 LAN  C24   C  C     0   0.115   0.4788  -0.1908  -1.8194
 LAN  C23   C  CH2   0  -0.513   1.7307  -0.6737  -1.1177
 LAN  C22   C  CH2   0  -0.430   1.6470  -0.9390   0.3965
 LAN  C10   C  CT    0  -0.045   0.5264  -0.1426   1.0458
 LAN  C11   C  CH3   0  -0.678   0.8618   1.3543   0.9675
 LAN  C7    C  CT    0  -0.094  -0.7868  -0.4638   0.2776
 LAN  C8    C  CH3   0  -0.655  -1.1400  -1.9650   0.2710
 LAN  C9    C  CH2   0  -0.447  -1.8313   0.2374   1.1536
 LAN  C21   C  CH2   0  -0.451  -1.3402  -0.0285   2.5903
 LAN  C12   C  CH1   0  -0.177   0.1378  -0.5052   2.4982
 LAN  C13   C  CH1   0  -0.232   0.9984   0.0367   3.6499
 LAN  C20   C  CH3   0  -0.673   2.4695  -0.3575   3.5265
 LAN  C14   C  CH2   0  -0.409   0.4348  -0.4511   4.9928
 LAN  C15   C  CH2   0  -0.498   0.9925   0.2818   6.2172
 LAN  C16   C  C1    0  -0.253   0.4187  -0.2540   7.4927
 LAN  C17   C  C     0   0.080  -0.5128   0.3038   8.2706
 LAN  C19   C  CH3   0  -0.705  -1.0057  -0.3875   9.5092
 LAN  C18   C  CH3   0  -0.718  -1.1653   1.6287   8.0062
 LAN  H5C1  H  HCH2  0   0.225  -2.6624  -0.3869  -1.8743
 LAN  H5C2  H  HCH2  0   0.236  -2.4181   1.2022  -1.2070
 LAN  H4C1  H  HCH2  0   0.218  -1.3664   2.0252  -3.1627
 LAN  H4C2  H  HCH2  0   0.234  -2.6835   1.0482  -3.7468
 LAN  H3    H  HCH1  0   0.208  -1.0547  -0.9142  -3.8280
 LAN  H261  H  HCH3  0   0.230  -0.7277   1.8510  -7.0506
 LAN  H262  H  HCH3  0   0.227  -1.0618   2.4486  -5.4360
 LAN  H263  H  HCH3  0   0.224   0.5761   2.0187  -5.8904
 LAN  H271  H  HCH3  0   0.232  -2.1786  -0.1815  -7.1144
 LAN  H272  H  HCH3  0   0.218  -2.5054  -1.0175  -5.5952
 LAN  H273  H  HCH3  0   0.226  -2.9044   0.6900  -5.7817
 LAN  H28   H  HCH1  0   0.185  -0.1513  -1.7148  -5.8745
 LAN  H29   H  HOH1  0   0.445   0.8806  -1.2048  -7.8831
 LAN  H301  H  HCH2  0   0.219   2.0637   0.3691  -5.7697
 LAN  H302  H  HCH2  0   0.233   2.2739  -1.3566  -5.9568
 LAN  H311  H  HCH2  0   0.236   2.6032  -0.7318  -3.6120
 LAN  H312  H  HCH2  0   0.220   1.2403  -1.8187  -3.7969
 LAN  H2C1  H  HCH3  0   0.232   2.0820   1.6660  -2.5399
 LAN  H2C2  H  HCH3  0   0.223   1.7969   1.8278  -4.2547
 LAN  H2C3  H  HCH3  0   0.228   0.5927   2.3913  -3.1117
 LAN  H231  H  HCH2  0   0.243   2.0835  -1.5879  -1.6026
 LAN  H232  H  HCH2  0   0.229   2.5226   0.0594  -1.3059
 LAN  H221  H  HCH2  0   0.221   1.4981  -2.0043   0.5852
 LAN  H222  H  HCH2  0   0.230   2.6131  -0.6953   0.8390
 LAN  H111  H  HCH3  0   0.224   1.8464   1.5446   1.3974
 LAN  H112  H  HCH3  0   0.244   0.8856   1.7139  -0.0612
 LAN  H113  H  HCH3  0   0.227   0.1526   1.9741   1.5177
 LAN  H8C1  H  HCH3  0   0.227  -2.0634  -2.1112  -0.2938
 LAN  H8C2  H  HCH3  0   0.230  -0.3739  -2.5736  -0.2084
 LAN  H8C3  H  HCH3  0   0.229  -1.3167  -2.3672   1.2702
 LAN  H9C1  H  HCH2  0   0.227  -2.8418  -0.1407   0.9812
 LAN  H9C2  H  HCH2  0   0.229  -1.8644   1.3101   0.9512
 LAN  H211  H  HCH2  0   0.229  -1.9607  -0.7744   3.0892
 LAN  H212  H  HCH2  0   0.223  -1.4107   0.8800   3.1938
 LAN  H12   H  HCH1  0   0.208   0.1666  -1.5985   2.5862
 LAN  H13   H  HCH1  0   0.205   0.9277   1.1326   3.6431
 LAN  H201  H  HCH3  0   0.213   2.5696  -1.4324   3.3550
 LAN  H202  H  HCH3  0   0.228   2.9710   0.1569   2.7076
 LAN  H203  H  HCH3  0   0.233   3.0263  -0.1169   4.4329
 LAN  H141  H  HCH2  0   0.237  -0.6513  -0.3309   5.0091
 LAN  H142  H  HCH2  0   0.208   0.6202  -1.5276   5.0897
 LAN  H151  H  HCH2  0   0.229   2.0808   0.1779   6.2544
 LAN  H152  H  HCH2  0   0.226   0.7927   1.3503   6.1086
 LAN  H16   H  H     0   0.218   0.7936  -1.2326   7.7852
 LAN  H191  H  HCH3  0   0.229  -2.0816  -0.5750   9.4505
 LAN  H192  H  HCH3  0   0.235  -0.5081  -1.3429   9.6764
 LAN  H193  H  HCH3  0   0.229  -0.8498   0.2346  10.3947
 LAN  H181  H  HCH3  0   0.238  -0.7749   2.1435   7.1306
 LAN  H182  H  HCH3  0   0.234  -2.2411   1.5008   7.8605
 LAN  H183  H  HCH3  0   0.232  -1.0492   2.2945   8.8650

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
 LAN  C6   C5    single  1.502  0.020  1.502
 LAN  C6   C24   double  1.339  0.020  1.339
 LAN  C6   C7    single  1.512  0.020  1.512
 LAN  C5   C4    single  1.520  0.020  1.520
 LAN  C5   H5C1  single  0.970  0.020  1.090
 LAN  C5   H5C2  single  0.970  0.020  1.090
 LAN  C4   C3    single  1.523  0.020  1.523
 LAN  C4   H4C1  single  0.970  0.020  1.090
 LAN  C4   H4C2  single  0.970  0.020  1.090
 LAN  C3   C25   single  1.554  0.020  1.554
 LAN  C3   C1    single  1.551  0.020  1.551
 LAN  C3   H3    single  0.970  0.020  1.090
 LAN  C25  C26   single  1.532  0.020  1.532
 LAN  C25  C27   single  1.537  0.020  1.537
 LAN  C25  C28   single  1.538  0.020  1.538
 LAN  C26  H261  single  0.970  0.020  1.090
 LAN  C26  H262  single  0.970  0.020  1.090
 LAN  C26  H263  single  0.970  0.020  1.090
 LAN  C27  H271  single  0.970  0.020  1.090
 LAN  C27  H272  single  0.970  0.020  1.090
 LAN  C27  H273  single  0.970  0.020  1.090
 LAN  C28  O29   single  1.414  0.020  1.414
 LAN  C28  C30   single  1.520  0.020  1.520
 LAN  C28  H28   single  0.970  0.020  1.090
 LAN  O29  H29   single  0.850  0.020  0.980
 LAN  C30  C31   single  1.521  0.020  1.521
 LAN  C30  H301  single  0.970  0.020  1.090
 LAN  C30  H302  single  0.970  0.020  1.090
 LAN  C31  C1    single  1.539  0.020  1.539
 LAN  C31  H311  single  0.970  0.020  1.090
 LAN  C31  H312  single  0.970  0.020  1.090
 LAN  C1   C2    single  1.542  0.020  1.542
 LAN  C1   C24   single  1.534  0.020  1.534
 LAN  C2   H2C1  single  0.970  0.020  1.090
 LAN  C2   H2C2  single  0.970  0.020  1.090
 LAN  C2   H2C3  single  0.970  0.020  1.090
 LAN  C24  C23   single  1.514  0.020  1.514
 LAN  C23  C22   single  1.540  0.020  1.540
 LAN  C23  H231  single  0.970  0.020  1.090
 LAN  C23  H232  single  0.970  0.020  1.090
 LAN  C22  C10   single  1.520  0.020  1.520
 LAN  C22  H221  single  0.970  0.020  1.090
 LAN  C22  H222  single  0.970  0.020  1.090
 LAN  C10  C11   single  1.536  0.020  1.536
 LAN  C10  C7    single  1.555  0.020  1.555
 LAN  C10  C12   single  1.547  0.020  1.547
 LAN  C11  H111  single  0.970  0.020  1.090
 LAN  C11  H112  single  0.970  0.020  1.090
 LAN  C11  H113  single  0.970  0.020  1.090
 LAN  C7   C8    single  1.542  0.020  1.542
 LAN  C7   C9    single  1.533  0.020  1.533
 LAN  C8   H8C1  single  0.970  0.020  1.090
 LAN  C8   H8C2  single  0.970  0.020  1.090
 LAN  C8   H8C3  single  0.970  0.020  1.090
 LAN  C9   C21   single  1.541  0.020  1.541
 LAN  C9   H9C1  single  0.970  0.020  1.090
 LAN  C9   H9C2  single  0.970  0.020  1.090
 LAN  C21  C12   single  1.556  0.020  1.556
 LAN  C21  H211  single  0.970  0.020  1.090
 LAN  C21  H212  single  0.970  0.020  1.090
 LAN  C12  C13   single  1.536  0.020  1.536
 LAN  C12  H12   single  0.970  0.020  1.090
 LAN  C13  C20   single  1.528  0.020  1.528
 LAN  C13  C14   single  1.536  0.020  1.536
 LAN  C13  H13   single  0.970  0.020  1.090
 LAN  C20  H201  single  0.970  0.020  1.090
 LAN  C20  H202  single  0.970  0.020  1.090
 LAN  C20  H203  single  0.970  0.020  1.090
 LAN  C14  C15   single  1.532  0.020  1.532
 LAN  C14  H141  single  0.970  0.020  1.090
 LAN  C14  H142  single  0.970  0.020  1.090
 LAN  C15  C16   single  1.498  0.020  1.498
 LAN  C15  H151  single  0.970  0.020  1.090
 LAN  C15  H152  single  0.970  0.020  1.090
 LAN  C16  C17   double  1.336  0.020  1.336
 LAN  C16  H16   single  0.930  0.020  1.080
 LAN  C17  C19   single  1.502  0.020  1.502
 LAN  C17  C18   single  1.500  0.020  1.500
 LAN  C19  H191  single  0.970  0.020  1.090
 LAN  C19  H192  single  0.970  0.020  1.090
 LAN  C19  H193  single  0.970  0.020  1.090
 LAN  C18  H181  single  0.970  0.020  1.090
 LAN  C18  H182  single  0.970  0.020  1.090
 LAN  C18  H183  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
 LAN  C7    C6   C24   119.53  3.000
 LAN  C7    C6   C5    117.00  3.000
 LAN  C24   C6   C5    123.35  3.000
 LAN  H5C2  C5   H5C1  105.16  3.000
 LAN  H5C2  C5   C4    109.52  3.000
 LAN  H5C1  C5   C4    109.47  3.000
 LAN  H5C2  C5   C6    109.74  3.000
 LAN  H5C1  C5   C6    108.88  3.000
 LAN  C4    C5   C6    113.72  3.000
 LAN  H4C2  C4   H4C1  105.80  3.000
 LAN  H4C2  C4   C3    111.56  3.000
 LAN  H4C1  C4   C3    110.79  3.000
 LAN  H4C2  C4   C5    109.09  3.000
 LAN  H4C1  C4   C5    109.51  3.000
 LAN  C3    C4   C5    110.00  3.000
 LAN  H3    C3   C1    104.18  3.000
 LAN  H3    C3   C25   104.03  3.000
 LAN  C1    C3   C25   117.30  3.000
 LAN  H3    C3   C4    105.91  3.000
 LAN  C1    C3   C4    109.56  3.000
 LAN  C25   C3   C4    114.50  3.000
 LAN  C28   C25  C27   107.85  3.000
 LAN  C28   C25  C26   111.70  3.000
 LAN  C27   C25  C26   107.63  3.000
 LAN  C28   C25  C3    107.19  3.000
 LAN  C27   C25  C3    108.40  3.000
 LAN  C26   C25  C3    113.88  3.000
 LAN  H263  C26  H262  107.11  3.000
 LAN  H263  C26  H261  107.16  3.000
 LAN  H262  C26  H261  107.03  3.000
 LAN  H263  C26  C25   113.76  3.000
 LAN  H262  C26  C25   110.67  3.000
 LAN  H261  C26  C25   110.79  3.000
 LAN  H273  C27  H272  107.73  3.000
 LAN  H273  C27  H271  106.73  3.000
 LAN  H272  C27  H271  107.88  3.000
 LAN  H273  C27  C25   111.96  3.000
 LAN  H272  C27  C25   111.36  3.000
 LAN  H271  C27  C25   110.97  3.000
 LAN  H28   C28  C30   107.21  3.000
 LAN  H28   C28  O29   109.84  3.000
 LAN  C30   C28  O29   111.32  3.000
 LAN  H28   C28  C25   106.52  3.000
 LAN  C30   C28  C25   112.77  3.000
 LAN  O29   C28  C25   109.02  3.000
 LAN  H29   O29  C28   107.85  3.000
 LAN  H302  C30  H301  106.03  3.000
 LAN  H302  C30  C31   108.90  3.000
 LAN  H301  C30  C31   111.13  3.000
 LAN  H302  C30  C28   109.18  3.000
 LAN  H301  C30  C28   109.86  3.000
 LAN  C31   C30  C28   111.55  3.000
 LAN  H312  C31  H311  106.48  3.000
 LAN  H312  C31  C1    108.94  3.000
 LAN  H311  C31  C1    110.79  3.000
 LAN  H312  C31  C30   108.60  3.000
 LAN  H311  C31  C30   109.06  3.000
 LAN  C1    C31  C30   112.74  3.000
 LAN  C24   C1   C2    106.85  3.000
 LAN  C24   C1   C31   110.50  3.000
 LAN  C2    C1   C31   109.09  3.000
 LAN  C24   C1   C3    108.29  3.000
 LAN  C2    C1   C3    114.58  3.000
 LAN  C31   C1   C3    107.53  3.000
 LAN  H2C3  C2   H2C2  107.20  3.000
 LAN  H2C3  C2   H2C1  106.94  3.000
 LAN  H2C2  C2   H2C1  106.40  3.000
 LAN  H2C3  C2   C1    112.37  3.000
 LAN  H2C2  C2   C1    113.06  3.000
 LAN  H2C1  C2   C1    110.49  3.000
 LAN  C23   C24  C1    115.45  3.000
 LAN  C23   C24  C6    121.88  3.000
 LAN  C1    C24  C6    122.56  3.000
 LAN  H232  C23  H231  104.49  3.000
 LAN  H232  C23  C22   108.88  3.000
 LAN  H231  C23  C22   108.03  3.000
 LAN  H232  C23  C24   107.74  3.000
 LAN  H231  C23  C24   109.14  3.000
 LAN  C22   C23  C24   117.76  3.000
 LAN  H222  C22  H221  105.59  3.000
 LAN  H222  C22  C10   111.27  3.000
 LAN  H221  C22  C10   109.68  3.000
 LAN  H222  C22  C23   108.21  3.000
 LAN  H221  C22  C23   110.21  3.000
 LAN  C10   C22  C23   111.70  3.000
 LAN  C12   C10  C7    101.73  3.000
 LAN  C12   C10  C11   109.34  3.000
 LAN  C7    C10  C11   111.13  3.000
 LAN  C12   C10  C22   117.61  3.000
 LAN  C7    C10  C22   107.66  3.000
 LAN  C11   C10  C22   109.13  3.000
 LAN  H113  C11  H112  107.62  3.000
 LAN  H113  C11  H111  106.79  3.000
 LAN  H112  C11  H111  107.14  3.000
 LAN  H113  C11  C10   112.71  3.000
 LAN  H112  C11  C10   111.98  3.000
 LAN  H111  C11  C10   110.30  3.000
 LAN  C9    C7   C8    106.96  3.000
 LAN  C9    C7   C10   101.46  3.000
 LAN  C8    C7   C10   113.36  3.000
 LAN  C9    C7   C6    117.82  3.000
 LAN  C8    C7   C6    106.42  3.000
 LAN  C10   C7   C6    110.97  3.000
 LAN  H8C3  C8   H8C2  108.11  3.000
 LAN  H8C3  C8   H8C1  106.69  3.000
 LAN  H8C2  C8   H8C1  106.99  3.000
 LAN  H8C3  C8   C7    113.07  3.000
 LAN  H8C2  C8   C7    112.62  3.000
 LAN  H8C1  C8   C7    109.03  3.000
 LAN  H9C2  C9   H9C1  106.42  3.000
 LAN  H9C2  C9   C21   110.60  3.000
 LAN  H9C1  C9   C21   112.46  3.000
 LAN  H9C2  C9   C7    111.35  3.000
 LAN  H9C1  C9   C7    112.44  3.000
 LAN  C21   C9   C7    103.69  3.000
 LAN  H212  C21  H211  106.21  3.000
 LAN  H212  C21  C12   110.41  3.000
 LAN  H211  C21  C12   110.97  3.000
 LAN  H212  C21  C9    110.53  3.000
 LAN  H211  C21  C9    111.28  3.000
 LAN  C12   C21  C9    107.48  3.000
 LAN  H12   C12  C13   106.06  3.000
 LAN  H12   C12  C21   109.00  3.000
 LAN  C13   C12  C21   112.31  3.000
 LAN  H12   C12  C10   107.60  3.000
 LAN  C13   C12  C10   118.71  3.000
 LAN  C21   C12  C10   102.86  3.000
 LAN  H13   C13  C14   107.38  3.000
 LAN  H13   C13  C20   108.60  3.000
 LAN  C14   C13  C20   110.00  3.000
 LAN  H13   C13  C12   108.13  3.000
 LAN  C14   C13  C12   109.74  3.000
 LAN  C20   C13  C12   112.82  3.000
 LAN  H203  C20  H202  106.59  3.000
 LAN  H203  C20  H201  107.49  3.000
 LAN  H202  C20  H201  107.71  3.000
 LAN  H203  C20  C13   111.57  3.000
 LAN  H202  C20  C13   112.46  3.000
 LAN  H201  C20  C13   110.76  3.000
 LAN  H142  C14  H141  105.95  3.000
 LAN  H142  C14  C15   109.72  3.000
 LAN  H141  C14  C15   107.29  3.000
 LAN  H142  C14  C13   109.08  3.000
 LAN  H141  C14  C13   110.05  3.000
 LAN  C15   C14  C13   114.41  3.000
 LAN  H152  C15  H151  106.15  3.000
 LAN  H152  C15  C16   111.38  3.000
 LAN  H151  C15  C16   108.55  3.000
 LAN  H152  C15  C14   108.78  3.000
 LAN  H151  C15  C14   110.12  3.000
 LAN  C16   C15  C14   111.72  3.000
 LAN  H16   C16  C17   117.35  3.000
 LAN  H16   C16  C15   114.75  3.000
 LAN  C17   C16  C15   127.86  3.000
 LAN  C18   C17  C19   114.15  3.000
 LAN  C18   C17  C16   124.71  3.000
 LAN  C19   C17  C16   121.13  3.000
 LAN  H193  C19  H192  108.02  3.000
 LAN  H193  C19  H191  106.33  3.000
 LAN  H192  C19  H191  107.88  3.000
 LAN  H193  C19  C17   111.05  3.000
 LAN  H192  C19  C17   112.35  3.000
 LAN  H191  C19  C17   110.95  3.000
 LAN  H183  C18  H182  106.30  3.000
 LAN  H183  C18  H181  107.82  3.000
 LAN  H182  C18  H181  107.53  3.000
 LAN  H183  C18  C17   110.69  3.000
 LAN  H182  C18  C17   110.38  3.000
 LAN  H181  C18  C17   113.80  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
 LAN  Var_01  C3    C4   C5   C6     40.80  30.0  1
 LAN  Var_02  C22   C23  C24  C6     -2.50  30.0  1
 LAN  Var_03  C1    C24  C6   C5      3.62  30.0  1
 LAN  Var_04  C24   C6   C5   C4    -10.90  30.0  1
 LAN  Var_05  C1    C31  C30  C28   -57.69  30.0  1
 LAN  Var_06  C10   C22  C23  C24   -24.05  30.0  1
 LAN  Var_07  C12   C21  C9   C7     15.65  30.0  1
 LAN  Var_08  H261  C26  C25  C3   -166.81  30.0  3
 LAN  Var_09  H271  C27  C25  C3   -167.41  30.0  3
 LAN  Var_10  C19   C17  C16  C15   178.46   0.0  2
 LAN  Var_11  C16   C15  C14  C13  -179.16  30.0  3
 LAN  Var_12  C17   C16  C15  C14  -104.55  30.0  3
 LAN  Var_13  H191  C19  C17  C16  -119.89  30.0  3
 LAN  Var_14  H181  C18  C17  C16    -3.00  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
 LAN  chir_01  C3   C4   C25  C1   negativ
 LAN  chir_02  C28  O29  C30  C25  negativ
 LAN  chir_03  C1   C24  C31  C3   negativ
 LAN  chir_04  C10  C22  C7   C12  negativ
 LAN  chir_05  C7   C10  C6   C9   positiv
 LAN  chir_06  C12  C10  C21  C13  positiv
 LAN  chir_07  C13  C14  C20  C12  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
 LAN  plan-1  C15  0.020
 LAN  plan-1  C16  0.020
 LAN  plan-1  C17  0.020
 LAN  plan-1  C19  0.020
 LAN  plan-1  C18  0.020
 LAN  plan-1  H16  0.020

