# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 06:54:58 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
#
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
 C41  C41  (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(1-methylethyl)nonanamide  ligand  92  39  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C41
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
 C41  C1    C  CH3   0  -0.397  -11.5583  -2.9349   1.6452
 C41  O2    O  O2    0  -0.485  -11.0666  -1.6882   1.2251
 C41  C3    C  CH2   0  -0.127   -9.6628  -1.6319   1.2362
 C41  C4    C  CH2   0  -0.500   -9.2203  -0.2526   0.7847
 C41  C5    C  CH2   0  -0.175   -7.7085  -0.1589   0.7558
 C41  O6    O  O2    0  -0.472   -7.3604   1.1452   0.3289
 C41  C7    C  CR6   0   0.336   -6.0543   1.4447   0.1735
 C41  C8    C  CR16  0  -0.455   -5.0054   0.5885   0.4695
 C41  C9    C  CR6   0   0.153   -3.6754   0.9661   0.2664
 C41  C10   C  CR16  0  -0.318   -3.4233   2.2372  -0.2193
 C41  C11   C  CR16  0  -0.370   -4.4642   3.1137  -0.5158
 C41  C12   C  CR6   0   0.276   -5.7825   2.7313  -0.3291
 C41  O13   O  O2    0  -0.467   -6.8601   3.5018  -0.5869
 C41  C14   C  CH3   0  -0.435   -6.6360   4.8028  -1.0864
 C41  C15   C  CH2   0  -0.535   -2.5456   0.0186   0.5647
 C41  C16   C  CH1   0  -0.169   -1.7204  -0.4458  -0.6492
 C41  C17   C  CH1   0  -0.228   -2.4999  -1.2648  -1.6996
 C41  C18   C  CH3   0  -0.668   -3.3151  -2.4018  -1.0904
 C41  C19   C  CH3   0  -0.653   -3.3640  -0.4135  -2.6287
 C41  C20   C  CH2   0  -0.437   -0.4802  -1.2201  -0.1570
 C41  C21   C  CH1   0  -0.117    0.8316  -0.6999  -0.7392
 C41  N22   N  NH2   0  -0.789    0.8002  -0.7756  -2.1915
 C41  C23   C  CH1   0   0.036    2.0464  -1.3900  -0.0850
 C41  O24   O  OH1   0  -0.661    2.0194  -2.7902  -0.2960
 C41  C25   C  CH2   0  -0.466    3.3543  -0.7415  -0.5368
 C41  C26   C  CH1   0  -0.363    4.5771  -1.0260   0.3456
 C41  C27   C  CH1   0  -0.226    5.0799  -2.4883   0.3321
 C41  C28   C  CH3   0  -0.660    5.4920  -3.0016  -1.0441
 C41  C29   C  CH3   0  -0.673    6.2148  -2.7000   1.3316
 C41  C30   C  C     0   0.572    5.6820  -0.0523  -0.0388
 C41  O31   O  O     0  -0.498    5.9987   0.1415  -1.2051
 C41  N32   N  NH1   0  -0.639    6.2678   0.5878   0.9918
 C41  C33   C  CH2   0  -0.255    7.2628   1.6263   0.8544
 C41  C34   C  CT    0  -0.254    8.6986   1.1546   1.1509
 C41  C35   C  CH3   0  -0.654    8.7758   0.5765   2.5684
 C41  C36   C  CH3   0  -0.651    9.1350   0.0979   0.1301
 C41  C37   C  C     0   0.574    9.6239   2.3712   1.0278
 C41  O38   O  O     0  -0.487    9.2189   3.4713   0.6776
 C41  N39   N  NH2   0  -0.805   10.9155   2.1526   1.3202
 C41  H1C1  H  HCH3  0   0.203  -11.1993  -3.7539   1.0102
 C41  H1C2  H  HCH3  0   0.204  -11.2737  -3.1630   2.6794
 C41  H1C3  H  HCH3  0   0.233  -12.6458  -2.9063   1.5870
 C41  H3C1  H  HCH2  0   0.198   -9.2738  -1.8405   2.2438
 C41  H3C2  H  HCH2  0   0.198   -9.2400  -2.4002   0.5715
 C41  H4C1  H  HCH2  0   0.240   -9.6179  -0.0484  -0.2128
 C41  H4C2  H  HCH2  0   0.241   -9.6227   0.5023   1.4652
 C41  H5C1  H  HCH2  0   0.223   -7.2926  -0.3609   1.7504
 C41  H5C2  H  HCH2  0   0.219   -7.2949  -0.9085   0.0700
 C41  H8    H  HCR6  0   0.269   -5.2098  -0.4017   0.8570
 C41  H10   H  HCR6  0   0.238   -2.4033   2.5646  -0.3810
 C41  H151  H  HCH2  0   0.243   -1.8526   0.5152   1.2514
 C41  H152  H  HCH2  0   0.237   -2.9239  -0.8525   1.1080
 C41  H11   H  HCR6  0   0.276   -4.2229   4.0983  -0.8933
 C41  H141  H  HCH3  0   0.225   -6.0602   5.4163  -0.3876
 C41  H142  H  HCH3  0   0.225   -6.1164   4.7885  -2.0487
 C41  H143  H  HCH3  0   0.257   -7.6148   5.2559  -1.2249
 C41  H16   H  HCH1  0   0.221   -1.3638   0.4548  -1.1620
 C41  H17   H  HCH1  0   0.217   -1.7325  -1.7214  -2.3327
 C41  H201  H  HCH2  0   0.224   -0.4026  -1.1630   0.9333
 C41  H202  H  HCH2  0   0.223   -0.5805  -2.2859  -0.3857
 C41  H181  H  HCH3  0   0.216   -4.1675  -2.0297  -0.5188
 C41  H182  H  HCH3  0   0.225   -3.7112  -3.0526  -1.8721
 C41  H183  H  HCH3  0   0.224   -2.7173  -3.0241  -0.4213
 C41  H191  H  HCH3  0   0.215   -2.7845   0.4052  -3.0594
 C41  H192  H  HCH3  0   0.216   -3.7454  -1.0180  -3.4547
 C41  H193  H  HCH3  0   0.226   -4.2211   0.0215  -2.1160
 C41  H21   H  HCH1  0   0.220    0.9064   0.3633  -0.4765
 C41  H221  H  HNH2  0   0.353    1.6423  -0.3865  -2.5969
 C41  H222  H  HNH2  0   0.332    0.7392  -1.7375  -2.5034
 C41  H23   H  HCH1  0   0.218    1.9501  -1.2574   0.9994
 C41  H24   H  HOH1  0   0.434    2.2137  -2.9601  -1.2235
 C41  H251  H  HCH2  0   0.231    3.5649  -1.0054  -1.5771
 C41  H252  H  HCH2  0   0.243    3.1875   0.3407  -0.5353
 C41  H26   H  HCH1  0   0.245    4.2819  -0.8160   1.3809
 C41  H27   H  HCH1  0   0.243    4.2363  -3.0929   0.6710
 C41  H281  H  HCH3  0   0.222    6.3628  -2.4714  -1.4294
 C41  H282  H  HCH3  0   0.224    5.7525  -4.0594  -0.9818
 C41  H283  H  HCH3  0   0.221    4.6954  -2.9092  -1.7822
 C41  H291  H  HCH3  0   0.225    5.9668  -2.3104   2.3209
 C41  H292  H  HCH3  0   0.234    6.4305  -3.7635   1.4428
 C41  H293  H  HCH3  0   0.223    7.1398  -2.2192   1.0083
 C41  H32   H  HNH1  0   0.397    5.9139   0.4048   1.9161
 C41  H331  H  HCH2  0   0.253    7.2019   2.0226  -0.1577
 C41  H332  H  HCH2  0   0.254    6.9937   2.4340   1.5367
 C41  H351  H  HCH3  0   0.238    8.0713  -0.2488   2.6759
 C41  H352  H  HCH3  0   0.235    9.7636   0.1766   2.7997
 C41  H353  H  HCH3  0   0.241    8.5344   1.3267   3.3236
 C41  H361  H  HCH3  0   0.240    9.1371   0.4975  -0.8847
 C41  H362  H  HCH3  0   0.231   10.1321  -0.2876   0.3460
 C41  H363  H  HCH3  0   0.249    8.4554  -0.7535   0.1500
 C41  H391  H  HNH2  0   0.401   11.2694   1.2500   1.5823
 C41  H392  H  HNH2  0   0.400   11.5874   2.8961   1.2224

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
 C41  C1   O2    single    1.404  0.020  1.404
 C41  O2   C3    single    1.405  0.020  1.405
 C41  C3   C4    single    1.517  0.020  1.517
 C41  C4   C5    single    1.515  0.020  1.515
 C41  C5   O6    single    1.416  0.020  1.416
 C41  O6   C7    single    1.349  0.020  1.349
 C41  C7   C8    aromatic  1.386  0.020  1.386
 C41  C8   C9    aromatic  1.397  0.020  1.397
 C41  C9   C10   aromatic  1.384  0.020  1.384
 C41  C10  C11   aromatic  1.393  0.020  1.393
 C41  C7   C12   aromatic  1.408  0.020  1.408
 C41  C11  C12   aromatic  1.385  0.020  1.385
 C41  C12  O13   single    1.350  0.020  1.350
 C41  O13  C14   single    1.412  0.020  1.412
 C41  C9   C15   single    1.504  0.020  1.504
 C41  C15  C16   single    1.540  0.020  1.540
 C41  C16  C17   single    1.543  0.020  1.543
 C41  C17  C18   single    1.526  0.020  1.526
 C41  C17  C19   single    1.528  0.020  1.528
 C41  C16  C20   single    1.543  0.020  1.543
 C41  C20  C21   single    1.526  0.020  1.526
 C41  C21  N22   single    1.455  0.020  1.455
 C41  C21  C23   single    1.543  0.020  1.543
 C41  C23  O24   single    1.416  0.020  1.416
 C41  C23  C25   single    1.528  0.020  1.528
 C41  C25  C26   single    1.534  0.020  1.534
 C41  C26  C27   single    1.546  0.020  1.546
 C41  C27  C28   single    1.525  0.020  1.525
 C41  C27  C29   single    1.527  0.020  1.527
 C41  C26  C30   single    1.522  0.020  1.522
 C41  C30  O31   double    1.224  0.020  1.224
 C41  C30  N32   single    1.347  0.020  1.347
 C41  N32  C33   single    1.445  0.020  1.445
 C41  C33  C34   single    1.540  0.020  1.540
 C41  C34  C35   single    1.533  0.020  1.533
 C41  C34  C36   single    1.533  0.020  1.533
 C41  C34  C37   single    1.533  0.020  1.533
 C41  C37  O38   double    1.224  0.020  1.224
 C41  C37  N39   single    1.342  0.020  1.342
 C41  C1   H1C1  single    0.970  0.020  1.090
 C41  C1   H1C2  single    0.970  0.020  1.090
 C41  C1   H1C3  single    0.970  0.020  1.090
 C41  C3   H3C1  single    0.970  0.020  1.090
 C41  C3   H3C2  single    0.970  0.020  1.090
 C41  C4   H4C1  single    0.970  0.020  1.090
 C41  C4   H4C2  single    0.970  0.020  1.090
 C41  C5   H5C1  single    0.970  0.020  1.090
 C41  C5   H5C2  single    0.970  0.020  1.090
 C41  C8   H8    single    0.930  0.020  1.080
 C41  C10  H10   single    0.930  0.020  1.080
 C41  C15  H151  single    0.970  0.020  1.090
 C41  C15  H152  single    0.970  0.020  1.090
 C41  C11  H11   single    0.930  0.020  1.080
 C41  C14  H141  single    0.970  0.020  1.090
 C41  C14  H142  single    0.970  0.020  1.090
 C41  C14  H143  single    0.970  0.020  1.090
 C41  C16  H16   single    0.970  0.020  1.090
 C41  C17  H17   single    0.970  0.020  1.090
 C41  C20  H201  single    0.970  0.020  1.090
 C41  C20  H202  single    0.970  0.020  1.090
 C41  C18  H181  single    0.970  0.020  1.090
 C41  C18  H182  single    0.970  0.020  1.090
 C41  C18  H183  single    0.970  0.020  1.090
 C41  C19  H191  single    0.970  0.020  1.090
 C41  C19  H192  single    0.970  0.020  1.090
 C41  C19  H193  single    0.970  0.020  1.090
 C41  C21  H21   single    0.970  0.020  1.090
 C41  N22  H221  single    0.890  0.020  1.040
 C41  N22  H222  single    0.890  0.020  1.040
 C41  C23  H23   single    0.970  0.020  1.090
 C41  O24  H24   single    0.850  0.020  0.980
 C41  C25  H251  single    0.970  0.020  1.090
 C41  C25  H252  single    0.970  0.020  1.090
 C41  C26  H26   single    0.970  0.020  1.090
 C41  C27  H27   single    0.970  0.020  1.090
 C41  C28  H281  single    0.970  0.020  1.090
 C41  C28  H282  single    0.970  0.020  1.090
 C41  C28  H283  single    0.970  0.020  1.090
 C41  C29  H291  single    0.970  0.020  1.090
 C41  C29  H292  single    0.970  0.020  1.090
 C41  C29  H293  single    0.970  0.020  1.090
 C41  N32  H32   single    0.860  0.020  1.020
 C41  C33  H331  single    0.970  0.020  1.090
 C41  C33  H332  single    0.970  0.020  1.090
 C41  C35  H351  single    0.970  0.020  1.090
 C41  C35  H352  single    0.970  0.020  1.090
 C41  C35  H353  single    0.970  0.020  1.090
 C41  C36  H361  single    0.970  0.020  1.090
 C41  C36  H362  single    0.970  0.020  1.090
 C41  C36  H363  single    0.970  0.020  1.090
 C41  N39  H391  single    0.860  0.020  1.020
 C41  N39  H392  single    0.860  0.020  1.020

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
 C41  H1C3  C1   H1C2  108.35  3.000
 C41  H1C3  C1   H1C1  108.38  3.000
 C41  H1C2  C1   H1C1  107.80  3.000
 C41  H1C3  C1   O2    108.07  3.000
 C41  H1C2  C1   O2    112.08  3.000
 C41  H1C1  C1   O2    112.04  3.000
 C41  C3    O2   C1    112.52  3.000
 C41  H3C2  C3   H3C1  106.56  3.000
 C41  H3C2  C3   C4    110.05  3.000
 C41  H3C1  C3   C4    109.98  3.000
 C41  H3C2  C3   O2    110.56  3.000
 C41  H3C1  C3   O2    110.67  3.000
 C41  C4    C3   O2    108.99  3.000
 C41  H4C2  C4   H4C1  107.77  3.000
 C41  H4C2  C4   C5    109.66  3.000
 C41  H4C1  C4   C5    109.51  3.000
 C41  H4C2  C4   C3    109.58  3.000
 C41  H4C1  C4   C3    109.59  3.000
 C41  C5    C4   C3    110.67  3.000
 C41  H5C2  C5   H5C1  107.35  3.000
 C41  H5C2  C5   O6    110.38  3.000
 C41  H5C1  C5   O6    110.48  3.000
 C41  H5C2  C5   C4    110.24  3.000
 C41  H5C1  C5   C4    110.47  3.000
 C41  O6    C5   C4    107.94  3.000
 C41  C7    O6   C5    118.51  3.000
 C41  C12   C7   C8    119.65  3.000
 C41  C12   C7   O6    115.53  3.000
 C41  C8    C7   O6    124.82  3.000
 C41  H8    C8   C9    118.61  3.000
 C41  H8    C8   C7    119.90  3.000
 C41  C9    C8   C7    121.49  3.000
 C41  C15   C9   C10   120.75  3.000
 C41  C15   C9   C8    121.05  3.000
 C41  C10   C9   C8    118.20  3.000
 C41  H10   C10  C11   118.80  3.000
 C41  H10   C10  C9    120.10  3.000
 C41  C11   C10  C9    121.11  3.000
 C41  H11   C11  C12   120.70  3.000
 C41  H11   C11  C10   118.71  3.000
 C41  C12   C11  C10   120.59  3.000
 C41  O13   C12  C11   125.21  3.000
 C41  O13   C12  C7    115.83  3.000
 C41  C11   C12  C7    118.96  3.000
 C41  C14   O13  C12   117.84  3.000
 C41  H143  C14  H142  108.72  3.000
 C41  H143  C14  H141  108.75  3.000
 C41  H142  C14  H141  108.63  3.000
 C41  H143  C14  O13   106.63  3.000
 C41  H142  C14  O13   112.01  3.000
 C41  H141  C14  O13   112.00  3.000
 C41  H152  C15  H151  105.58  3.000
 C41  H152  C15  C16   109.68  3.000
 C41  H151  C15  C16   106.98  3.000
 C41  H152  C15  C9    109.89  3.000
 C41  H151  C15  C9    108.30  3.000
 C41  C16   C15  C9    115.86  3.000
 C41  H16   C16  C20   107.47  3.000
 C41  H16   C16  C17   106.37  3.000
 C41  C20   C16  C17   110.91  3.000
 C41  H16   C16  C15   107.19  3.000
 C41  C20   C16  C15   109.32  3.000
 C41  C17   C16  C15   115.21  3.000
 C41  H17   C17  C19   106.09  3.000
 C41  H17   C17  C18   107.13  3.000
 C41  C19   C17  C18   110.84  3.000
 C41  H17   C17  C16   105.13  3.000
 C41  C19   C17  C16   113.82  3.000
 C41  C18   C17  C16   113.17  3.000
 C41  H183  C18  H182  107.32  3.000
 C41  H183  C18  H181  107.51  3.000
 C41  H182  C18  H181  107.15  3.000
 C41  H183  C18  C17   112.13  3.000
 C41  H182  C18  C17   110.62  3.000
 C41  H181  C18  C17   111.85  3.000
 C41  H193  C19  H192  107.58  3.000
 C41  H193  C19  H191  107.69  3.000
 C41  H192  C19  H191  107.58  3.000
 C41  H193  C19  C17   112.41  3.000
 C41  H192  C19  C17   110.43  3.000
 C41  H191  C19  C17   110.95  3.000
 C41  H202  C20  H201  105.39  3.000
 C41  H202  C20  C21   109.32  3.000
 C41  H201  C20  C21   107.53  3.000
 C41  H202  C20  C16   110.39  3.000
 C41  H201  C20  C16   110.40  3.000
 C41  C21   C20  C16   113.46  3.000
 C41  H21   C21  C23   106.15  3.000
 C41  H21   C21  N22   106.90  3.000
 C41  C23   C21  N22   114.65  3.000
 C41  H21   C21  C20   107.30  3.000
 C41  C23   C21  C20   111.26  3.000
 C41  N22   C21  C20   110.15  3.000
 C41  H222  N22  H221  106.96  3.000
 C41  H222  N22  C21   110.98  3.000
 C41  H221  N22  C21   111.22  3.000
 C41  H23   C23  C25   108.43  3.000
 C41  H23   C23  O24   105.38  3.000
 C41  C25   C23  O24   113.06  3.000
 C41  H23   C23  C21   107.22  3.000
 C41  C25   C23  C21   111.03  3.000
 C41  O24   C23  C21   111.36  3.000
 C41  H24   O24  C23   108.31  3.000
 C41  H252  C25  H251  105.61  3.000
 C41  H252  C25  C26   107.69  3.000
 C41  H251  C25  C26   110.42  3.000
 C41  H252  C25  C23   106.77  3.000
 C41  H251  C25  C23   110.09  3.000
 C41  C26   C25  C23   115.68  3.000
 C41  H26   C26  C30   108.13  3.000
 C41  H26   C26  C27   106.07  3.000
 C41  C30   C26  C27   111.51  3.000
 C41  H26   C26  C25   107.03  3.000
 C41  C30   C26  C25   108.34  3.000
 C41  C27   C26  C25   115.43  3.000
 C41  H27   C27  C29   107.11  3.000
 C41  H27   C27  C28   107.61  3.000
 C41  C29   C27  C28   110.07  3.000
 C41  H27   C27  C26   105.64  3.000
 C41  C29   C27  C26   111.53  3.000
 C41  C28   C27  C26   114.45  3.000
 C41  H283  C28  H282  107.17  3.000
 C41  H283  C28  H281  107.66  3.000
 C41  H282  C28  H281  107.52  3.000
 C41  H283  C28  C27   112.65  3.000
 C41  H282  C28  C27   109.82  3.000
 C41  H281  C28  C27   111.78  3.000
 C41  H293  C29  H292  106.98  3.000
 C41  H293  C29  H291  107.68  3.000
 C41  H292  C29  H291  107.48  3.000
 C41  H293  C29  C27   112.02  3.000
 C41  H292  C29  C27   110.41  3.000
 C41  H291  C29  C27   112.02  3.000
 C41  N32   C30  O31   122.76  3.000
 C41  N32   C30  C26   115.24  3.000
 C41  O31   C30  C26   121.99  3.000
 C41  H32   N32  C33   117.40  3.000
 C41  H32   N32  C30   117.59  3.000
 C41  C33   N32  C30   124.63  3.000
 C41  H332  C33  H331  107.35  3.000
 C41  H332  C33  C34   109.66  3.000
 C41  H331  C33  C34   110.04  3.000
 C41  H332  C33  N32   107.62  3.000
 C41  H331  C33  N32   108.15  3.000
 C41  C34   C33  N32   113.80  3.000
 C41  C37   C34  C36   108.77  3.000
 C41  C37   C34  C35   110.06  3.000
 C41  C36   C34  C35   109.97  3.000
 C41  C37   C34  C33   107.70  3.000
 C41  C36   C34  C33   110.39  3.000
 C41  C35   C34  C33   109.91  3.000
 C41  H353  C35  H352  107.80  3.000
 C41  H353  C35  H351  108.00  3.000
 C41  H352  C35  H351  106.67  3.000
 C41  H353  C35  C34   111.69  3.000
 C41  H352  C35  C34   112.34  3.000
 C41  H351  C35  C34   110.12  3.000
 C41  H363  C36  H362  106.89  3.000
 C41  H363  C36  H361  107.72  3.000
 C41  H362  C36  H361  108.18  3.000
 C41  H363  C36  C34   110.42  3.000
 C41  H362  C36  C34   111.85  3.000
 C41  H361  C36  C34   111.57  3.000
 C41  N39   C37  O38   121.82  3.000
 C41  N39   C37  C34   115.72  3.000
 C41  O38   C37  C34   122.45  3.000
 C41  H392  N39  H391  116.99  3.000
 C41  H392  N39  C37   120.05  3.000
 C41  H391  N39  C37   122.84  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
 C41  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 C41  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 C41  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 C41  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 C41  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 C41  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 C41  CONST_07  C9    C8   C7   O6    180.00   0.0  0
 C41  CONST_08  C11   C12  C7   O6    180.00   0.0  0
 C41  CONST_09  C15   C9   C8   C7    180.00   0.0  0
 C41  CONST_10  O13   C12  C7   C8    180.00   0.0  0
 C41  CONST_11  O13   C12  C11  C10   180.00   0.0  0
 C41  CONST_12  C15   C9   C10  C11   180.00   0.0  0
 C41  CONST_13  H11   C11  C12  C7    180.00   0.0  0
 C41  CONST_14  H10   C10  C9   C8    180.00   0.0  0
 C41  CONST_15  H8    C8   C9   C10   180.00   0.0  0
 C41  CONST_16  C33   N32  C30  C26   180.00   0.0  0
 C41  CONST_17  C33   N32  C30  O31     0.00   0.0  0
 C41  CONST_18  H32   N32  C30  C26     0.00   0.0  0
 C41  CONST_19  H391  N39  C37  C34     0.00   0.0  0
 C41  CONST_20  H392  N39  C37  C34   180.00   0.0  0
 C41  Var_01    C8    C7   O6   C5     -3.62  30.0  2
 C41  Var_02    C16   C15  C9   C8    114.38  30.0  2
 C41  Var_03    H5C1  C5   O6   C7     61.81  30.0  1
 C41  Var_04    H141  C14  O13  C12   -61.03  30.0  3
 C41  Var_05    C4    C3   O2   C1   -179.42  30.0  3
 C41  Var_06    C5    C4   C3   O2   -178.86  30.0  3
 C41  Var_07    O6    C5   C4   C3    180.00  30.0  3
 C41  Var_08    C34   C33  N32  C30  -103.66  30.0  3
 C41  Var_09    C35   C34  C33  N32   -57.54  30.0  3
 C41  Var_10    O38   C37  C34  C33    -3.60  30.0  3
 C41  Var_11    H1C1  C1   O2   C3    -59.37  30.0  3
 C41  Var_12    H181  C18  C17  C16    70.18  30.0  3
 C41  Var_13    H191  C19  C17  C16    50.62  30.0  3
 C41  Var_14    H281  C28  C27  C26    65.50  30.0  3
 C41  Var_15    H291  C29  C27  C26    49.79  30.0  3
 C41  Var_16    H351  C35  C34  C33    57.93  30.0  3
 C41  Var_17    H361  C36  C34  C33    61.37  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
 C41  chir_01  C16  C15  C17  C20  positiv
 C41  chir_02  C21  N22  C23  C20  positiv
 C41  chir_03  C23  O24  C21  C25  positiv
 C41  chir_04  C26  C25  C27  C30  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
 C41  plan-1  O6    0.020
 C41  plan-1  C7    0.020
 C41  plan-1  C8    0.020
 C41  plan-1  C9    0.020
 C41  plan-1  C10   0.020
 C41  plan-1  C11   0.020
 C41  plan-1  C12   0.020
 C41  plan-1  O13   0.020
 C41  plan-1  C15   0.020
 C41  plan-1  H8    0.020
 C41  plan-1  H10   0.020
 C41  plan-1  H11   0.020
 C41  plan-2  C26   0.020
 C41  plan-2  C30   0.020
 C41  plan-2  O31   0.020
 C41  plan-2  N32   0.020
 C41  plan-2  C33   0.020
 C41  plan-2  H32   0.020
 C41  plan-3  C34   0.020
 C41  plan-3  C37   0.020
 C41  plan-3  O38   0.020
 C41  plan-3  N39   0.020
 C41  plan-3  H391  0.020
 C41  plan-3  H392  0.020

