# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 17:14:43 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)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
 C39  C39  N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide  ligand  82  35  .  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_C39
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
 C39  C1    C  CH3   0  -0.397    8.2530   5.5795  -1.3383
 C39  O2    O  O2    0  -0.485    7.1574   4.7612  -1.0182
 C39  C3    C  CH2   0  -0.127    7.5465   3.4656  -0.6394
 C39  C4    C  CH2   0  -0.499    6.3071   2.6486  -0.3240
 C39  C5    C  CH2   0  -0.180    6.6938   1.2503   0.1104
 C39  O6    O  O2    0  -0.459    5.5026   0.5318   0.3885
 C39  C7    C  CR6   0   0.386    5.5933  -0.7287   0.8396
 C39  C8    C  CR16  0  -0.385    6.7972  -1.4089   1.0107
 C39  C9    C  CR16  0  -0.239    6.7972  -2.7226   1.4635
 C39  C10   C  CR16  0  -0.274    5.6098  -3.3788   1.7406
 C39  C11   C  CR16  0  -0.256    4.4104  -2.7035   1.5589
 C39  C12   C  CR6   0  -0.172    4.3852  -1.3853   1.1199
 C39  C13   C  C     0   0.521    3.0778  -0.6632   1.0136
 C39  O14   O  O     0  -0.487    2.8668   0.3979   1.5834
 C39  N15   N  NH1   0  -0.635    2.1523  -1.2915   0.2746
 C39  C16   C  CH2   0  -0.230    0.7871  -0.8212   0.1599
 C39  C17   C  CH1   0  -0.290   -0.0340  -1.7236  -0.7593
 C39  C18   C  CH1   0  -0.227    0.4944  -1.7208  -2.2112
 C39  C19   C  CH3   0  -0.654   -0.0817  -2.8791  -3.0221
 C39  C20   C  CH3   0  -0.668    0.2738  -0.3956  -2.9351
 C39  C21   C  CH2   0  -0.464   -1.5169  -1.3527  -0.6828
 C39  C22   C  CH1   0  -0.105   -2.2002  -1.5866   0.6663
 C39  N23   N  NH2   0  -0.824   -2.1391  -2.9775   1.1147
 C39  C24   C  CH1   0   0.052   -3.6883  -1.1783   0.5945
 C39  O25   O  OH1   0  -0.676   -4.4298  -2.2058  -0.0224
 C39  C26   C  CH2   0  -0.444   -4.2235  -0.8445   1.9846
 C39  C27   C  CH1   0  -0.363   -5.7267  -0.5565   2.0449
 C39  C28   C  CH3   0  -0.654   -6.1603  -0.2465   3.4741
 C39  C29   C  C     0   0.553   -6.0680   0.6067   1.1297
 C39  O30   O  O     0  -0.510   -5.7618   1.7601   1.4119
 C39  N31   N  NH1   0  -0.624   -6.7004   0.2825  -0.0080
 C39  C32   C  CH2   0  -0.279   -7.1078   1.2505  -1.0024
 C39  C33   C  CH2   0  -0.420   -8.4671   1.8772  -0.7145
 C39  C34   C  CH2   0  -0.426   -8.8683   2.8927  -1.7765
 C39  C35   C  CH3   0  -0.660  -10.2273   3.5209  -1.5014
 C39  H1C1  H  HCH3  0   0.234    7.8720   6.5646  -1.6051
 C39  H1C2  H  HCH3  0   0.203    8.9437   5.6934  -0.4939
 C39  H1C3  H  HCH3  0   0.203    8.8249   5.1881  -2.1884
 C39  H3C1  H  HCH2  0   0.198    8.1203   2.9827  -1.4443
 C39  H3C2  H  HCH2  0   0.198    8.2073   3.5002   0.2397
 C39  H4C1  H  HCH2  0   0.242    5.7392   3.1357   0.4729
 C39  H4C2  H  HCH2  0   0.242    5.6661   2.5977  -1.2079
 C39  H5C1  H  HCH2  0   0.226    7.2649   0.7484  -0.6791
 C39  H5C2  H  HCH2  0   0.227    7.3284   1.2905   1.0031
 C39  H8    H  HCR6  0   0.285    7.7435  -0.9337   0.7941
 C39  H9    H  HCR6  0   0.265    7.7435  -3.2305   1.5972
 C39  H10   H  HCR6  0   0.258    5.6125  -4.4004   2.0955
 C39  H11   H  HCR6  0   0.265    3.4772  -3.2055   1.7840
 C39  H15   H  HNH1  0   0.406    2.4004  -2.1579  -0.1753
 C39  H161  H  HCH2  0   0.247    0.3389  -0.7905   1.1559
 C39  H162  H  HCH2  0   0.232    0.7796   0.2067  -0.2122
 C39  H17   H  HCH1  0   0.224    0.0830  -2.7514  -0.3901
 C39  H18   H  HCH1  0   0.222    1.5765  -1.8873  -2.1658
 C39  H211  H  HCH2  0   0.235   -1.6429  -0.2979  -0.9446
 C39  H212  H  HCH2  0   0.239   -2.0677  -1.9182  -1.4410
 C39  H191  H  HCH3  0   0.218   -1.1534  -2.7682  -3.1969
 C39  H192  H  HCH3  0   0.229    0.3982  -2.9384  -4.0002
 C39  H193  H  HCH3  0   0.225    0.0775  -3.8347  -2.5189
 C39  H201  H  HCH3  0   0.229    0.6892   0.4517  -2.3870
 C39  H202  H  HCH3  0   0.232    0.7576  -0.4142  -3.9128
 C39  H203  H  HCH3  0   0.222   -0.7870  -0.1982  -3.1004
 C39  H22   H  HCH1  0   0.233   -1.7261  -0.9534   1.4222
 C39  H231  H  HNH2  0   0.356   -1.7890  -3.5860   0.3868
 C39  H232  H  HNH2  0   0.364   -1.5210  -3.0889   1.9048
 C39  H24   H  HCH1  0   0.223   -3.7794  -0.2945  -0.0471
 C39  H25   H  HOH1  0   0.434   -4.1148  -3.0156   0.4102
 C39  H261  H  HCH2  0   0.232   -4.0095  -1.6757   2.6657
 C39  H262  H  HCH2  0   0.224   -3.6725   0.0192   2.3714
 C39  H27   H  HCH1  0   0.243   -6.2592  -1.4495   1.7077
 C39  H281  H  HCH3  0   0.233   -7.2306  -0.0450   3.5381
 C39  H282  H  HCH3  0   0.231   -5.9441  -1.0944   4.1249
 C39  H283  H  HCH3  0   0.224   -5.6289   0.6202   3.8669
 C39  H31   H  HNH1  0   0.395   -6.9147  -0.6860  -0.1772
 C39  H321  H  HCH2  0   0.233   -6.3465   2.0295  -1.0726
 C39  H322  H  HCH2  0   0.242   -7.1296   0.7425  -1.9680
 C39  H331  H  HCH2  0   0.216   -9.2238   1.0887  -0.6533
 C39  H332  H  HCH2  0   0.221   -8.4399   2.3621   0.2659
 C39  H341  H  HCH2  0   0.216   -8.1076   3.6773  -1.8345
 C39  H342  H  HCH2  0   0.214   -8.8799   2.4085  -2.7581
 C39  H351  H  HCH3  0   0.217  -10.2376   4.0278  -0.5346
 C39  H352  H  HCH3  0   0.227  -10.4898   4.2563  -2.2626
 C39  H353  H  HCH3  0   0.217  -11.0150   2.7658  -1.4848

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
 C39  C1   O2    single    1.404  0.020  1.404
 C39  O2   C3    single    1.405  0.020  1.405
 C39  C3   C4    single    1.518  0.020  1.518
 C39  C4   C5    single    1.514  0.020  1.514
 C39  C5   O6    single    1.419  0.020  1.419
 C39  O6   C7    single    1.342  0.020  1.342
 C39  C7   C8    aromatic  1.393  0.020  1.393
 C39  C8   C9    aromatic  1.389  0.020  1.389
 C39  C9   C10   aromatic  1.385  0.020  1.385
 C39  C10  C11   aromatic  1.388  0.020  1.388
 C39  C7   C12   aromatic  1.403  0.020  1.403
 C39  C11  C12   aromatic  1.390  0.020  1.390
 C39  C12  C13   single    1.497  0.020  1.497
 C39  C13  O14   double    1.223  0.020  1.223
 C39  C13  N15   single    1.341  0.020  1.341
 C39  N15  C16   single    1.449  0.020  1.449
 C39  C16  C17   single    1.528  0.020  1.528
 C39  C17  C18   single    1.545  0.020  1.545
 C39  C18  C19   single    1.527  0.020  1.527
 C39  C18  C20   single    1.526  0.020  1.526
 C39  C17  C21   single    1.530  0.020  1.530
 C39  C21  C22   single    1.530  0.020  1.530
 C39  C22  N23   single    1.463  0.020  1.463
 C39  C22  C24   single    1.545  0.020  1.545
 C39  C24  O25   single    1.409  0.020  1.409
 C39  C24  C26   single    1.527  0.020  1.527
 C39  C26  C27   single    1.532  0.020  1.532
 C39  C27  C28   single    1.525  0.020  1.525
 C39  C27  C29   single    1.519  0.020  1.519
 C39  C29  O30   double    1.226  0.020  1.226
 C39  C29  N31   single    1.341  0.020  1.341
 C39  N31  C32   single    1.446  0.020  1.446
 C39  C32  C33   single    1.524  0.020  1.524
 C39  C33  C34   single    1.523  0.020  1.523
 C39  C34  C35   single    1.522  0.020  1.522
 C39  C1   H1C1  single    0.970  0.020  1.090
 C39  C1   H1C2  single    0.970  0.020  1.090
 C39  C1   H1C3  single    0.970  0.020  1.090
 C39  C3   H3C1  single    0.970  0.020  1.090
 C39  C3   H3C2  single    0.970  0.020  1.090
 C39  C4   H4C1  single    0.970  0.020  1.090
 C39  C4   H4C2  single    0.970  0.020  1.090
 C39  C5   H5C1  single    0.970  0.020  1.090
 C39  C5   H5C2  single    0.970  0.020  1.090
 C39  C8   H8    single    0.930  0.020  1.080
 C39  C9   H9    single    0.930  0.020  1.080
 C39  C10  H10   single    0.930  0.020  1.080
 C39  C11  H11   single    0.930  0.020  1.080
 C39  N15  H15   single    0.860  0.020  1.020
 C39  C16  H161  single    0.970  0.020  1.090
 C39  C16  H162  single    0.970  0.020  1.090
 C39  C17  H17   single    0.970  0.020  1.090
 C39  C18  H18   single    0.970  0.020  1.090
 C39  C21  H211  single    0.970  0.020  1.090
 C39  C21  H212  single    0.970  0.020  1.090
 C39  C19  H191  single    0.970  0.020  1.090
 C39  C19  H192  single    0.970  0.020  1.090
 C39  C19  H193  single    0.970  0.020  1.090
 C39  C20  H201  single    0.970  0.020  1.090
 C39  C20  H202  single    0.970  0.020  1.090
 C39  C20  H203  single    0.970  0.020  1.090
 C39  C22  H22   single    0.970  0.020  1.090
 C39  N23  H231  single    0.890  0.020  1.040
 C39  N23  H232  single    0.890  0.020  1.040
 C39  C24  H24   single    0.970  0.020  1.090
 C39  O25  H25   single    0.850  0.020  0.980
 C39  C26  H261  single    0.970  0.020  1.090
 C39  C26  H262  single    0.970  0.020  1.090
 C39  C27  H27   single    0.970  0.020  1.090
 C39  C28  H281  single    0.970  0.020  1.090
 C39  C28  H282  single    0.970  0.020  1.090
 C39  C28  H283  single    0.970  0.020  1.090
 C39  N31  H31   single    0.860  0.020  1.020
 C39  C32  H321  single    0.970  0.020  1.090
 C39  C32  H322  single    0.970  0.020  1.090
 C39  C33  H331  single    0.970  0.020  1.090
 C39  C33  H332  single    0.970  0.020  1.090
 C39  C34  H341  single    0.970  0.020  1.090
 C39  C34  H342  single    0.970  0.020  1.090
 C39  C35  H351  single    0.970  0.020  1.090
 C39  C35  H352  single    0.970  0.020  1.090
 C39  C35  H353  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
 C39  H1C3  C1   H1C2  107.78  3.000
 C39  H1C3  C1   H1C1  108.37  3.000
 C39  H1C2  C1   H1C1  108.36  3.000
 C39  H1C3  C1   O2    112.05  3.000
 C39  H1C2  C1   O2    112.10  3.000
 C39  H1C1  C1   O2    108.05  3.000
 C39  C3    O2   C1    112.51  3.000
 C39  H3C2  C3   H3C1  106.57  3.000
 C39  H3C2  C3   C4    109.96  3.000
 C39  H3C1  C3   C4    109.98  3.000
 C39  H3C2  C3   O2    110.66  3.000
 C39  H3C1  C3   O2    110.60  3.000
 C39  C4    C3   O2    109.05  3.000
 C39  H4C2  C4   H4C1  107.79  3.000
 C39  H4C2  C4   C5    109.80  3.000
 C39  H4C1  C4   C5    109.57  3.000
 C39  H4C2  C4   C3    109.63  3.000
 C39  H4C1  C4   C3    109.63  3.000
 C39  C5    C4   C3    110.38  3.000
 C39  H5C2  C5   H5C1  107.56  3.000
 C39  H5C2  C5   O6    110.19  3.000
 C39  H5C1  C5   O6    110.29  3.000
 C39  H5C2  C5   C4    110.34  3.000
 C39  H5C1  C5   C4    110.44  3.000
 C39  O6    C5   C4    108.03  3.000
 C39  C7    O6   C5    119.01  3.000
 C39  C12   C7   C8    119.40  3.000
 C39  C12   C7   O6    116.65  3.000
 C39  C8    C7   O6    123.93  3.000
 C39  H8    C8   C9    118.75  3.000
 C39  H8    C8   C7    121.15  3.000
 C39  C9    C8   C7    120.10  3.000
 C39  H9    C9   C10   120.18  3.000
 C39  H9    C9   C8    118.94  3.000
 C39  C10   C9   C8    120.88  3.000
 C39  H10   C10  C11   120.30  3.000
 C39  H10   C10  C9    120.75  3.000
 C39  C11   C10  C9    118.95  3.000
 C39  H11   C11  C12   119.31  3.000
 C39  H11   C11  C10   119.45  3.000
 C39  C12   C11  C10   121.23  3.000
 C39  C13   C12  C11   119.72  3.000
 C39  C13   C12  C7    120.79  3.000
 C39  C11   C12  C7    119.43  3.000
 C39  N15   C13  O14   122.99  3.000
 C39  N15   C13  C12   114.58  3.000
 C39  O14   C13  C12   122.42  3.000
 C39  H15   N15  C16   118.42  3.000
 C39  H15   N15  C13   118.64  3.000
 C39  C16   N15  C13   122.83  3.000
 C39  H162  C16  H161  106.32  3.000
 C39  H162  C16  C17   110.30  3.000
 C39  H161  C16  C17   110.16  3.000
 C39  H162  C16  N15   109.80  3.000
 C39  H161  C16  N15   108.88  3.000
 C39  C17   C16  N15   111.25  3.000
 C39  H17   C17  C21   108.25  3.000
 C39  H17   C17  C18   106.33  3.000
 C39  C21   C17  C18   112.20  3.000
 C39  H17   C17  C16   107.05  3.000
 C39  C21   C17  C16   110.34  3.000
 C39  C18   C17  C16   112.37  3.000
 C39  H18   C18  C20   107.13  3.000
 C39  H18   C18  C19   106.22  3.000
 C39  C20   C18  C19   110.63  3.000
 C39  H18   C18  C17   107.37  3.000
 C39  C20   C18  C17   113.45  3.000
 C39  C19   C18  C17   111.63  3.000
 C39  H193  C19  H192  107.54  3.000
 C39  H193  C19  H191  107.81  3.000
 C39  H192  C19  H191  107.09  3.000
 C39  H193  C19  C18   111.36  3.000
 C39  H192  C19  C18   110.57  3.000
 C39  H191  C19  C18   112.24  3.000
 C39  H203  C20  H202  107.35  3.000
 C39  H203  C20  H201  107.80  3.000
 C39  H202  C20  H201  107.12  3.000
 C39  H203  C20  C18   111.68  3.000
 C39  H202  C20  C18   110.25  3.000
 C39  H201  C20  C18   112.39  3.000
 C39  H212  C21  H211  105.93  3.000
 C39  H212  C21  C22   107.88  3.000
 C39  H211  C21  C22   107.87  3.000
 C39  H212  C21  C17   109.13  3.000
 C39  H211  C21  C17   109.47  3.000
 C39  C22   C21  C17   116.08  3.000
 C39  H22   C22  C24   107.25  3.000
 C39  H22   C22  N23   108.69  3.000
 C39  C24   C22  N23   107.81  3.000
 C39  H22   C22  C21   109.09  3.000
 C39  C24   C22  C21   110.41  3.000
 C39  N23   C22  C21   113.39  3.000
 C39  H232  N23  H231  106.56  3.000
 C39  H232  N23  C22   111.75  3.000
 C39  H231  N23  C22   111.47  3.000
 C39  H24   C24  C26   109.13  3.000
 C39  H24   C24  O25   106.74  3.000
 C39  C26   C24  O25   111.93  3.000
 C39  H24   C24  C22   108.69  3.000
 C39  C26   C24  C22   110.68  3.000
 C39  O25   C24  C22   109.54  3.000
 C39  H25   O25  C24   104.03  3.000
 C39  H262  C26  H261  106.29  3.000
 C39  H262  C26  C27   109.37  3.000
 C39  H261  C26  C27   108.05  3.000
 C39  H262  C26  C24   108.52  3.000
 C39  H261  C26  C24   109.37  3.000
 C39  C27   C26  C24   114.90  3.000
 C39  H27   C27  C29   109.28  3.000
 C39  H27   C27  C28   108.46  3.000
 C39  C29   C27  C28   110.18  3.000
 C39  H27   C27  C26   108.20  3.000
 C39  C29   C27  C26   109.92  3.000
 C39  C28   C27  C26   110.74  3.000
 C39  H283  C28  H282  107.86  3.000
 C39  H283  C28  H281  108.08  3.000
 C39  H282  C28  H281  107.64  3.000
 C39  H283  C28  C27   111.14  3.000
 C39  H282  C28  C27   110.16  3.000
 C39  H281  C28  C27   111.80  3.000
 C39  N31   C29  O30   122.70  3.000
 C39  N31   C29  C27   115.59  3.000
 C39  O30   C29  C27   121.70  3.000
 C39  H31   N31  C32   117.95  3.000
 C39  H31   N31  C29   118.40  3.000
 C39  C32   N31  C29   123.65  3.000
 C39  H322  C32  H321  106.82  3.000
 C39  H322  C32  C33   109.92  3.000
 C39  H321  C32  C33   109.92  3.000
 C39  H322  C32  N31   107.60  3.000
 C39  H321  C32  N31   108.99  3.000
 C39  C33   C32  N31   113.36  3.000
 C39  H332  C33  H331  106.64  3.000
 C39  H332  C33  C34   109.62  3.000
 C39  H331  C33  C34   109.71  3.000
 C39  H332  C33  C32   109.22  3.000
 C39  H331  C33  C32   109.32  3.000
 C39  C34   C33  C32   112.17  3.000
 C39  H342  C34  H341  106.08  3.000
 C39  H342  C34  C35   109.58  3.000
 C39  H341  C34  C35   109.53  3.000
 C39  H342  C34  C33   109.46  3.000
 C39  H341  C34  C33   109.38  3.000
 C39  C35   C34  C33   112.60  3.000
 C39  H353  C35  H352  107.67  3.000
 C39  H353  C35  H351  107.52  3.000
 C39  H352  C35  H351  107.63  3.000
 C39  H353  C35  C34   111.20  3.000
 C39  H352  C35  C34   111.53  3.000
 C39  H351  C35  C34   111.10  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
 C39  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 C39  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 C39  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 C39  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 C39  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 C39  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 C39  CONST_07  C9    C8   C7   O6    180.00   0.0  0
 C39  CONST_08  C11   C12  C7   O6    180.00   0.0  0
 C39  CONST_09  C13   C12  C7   C8    180.00   0.0  0
 C39  CONST_10  C13   C12  C11  C10   180.00   0.0  0
 C39  CONST_11  H9    C9   C8   C7    180.00   0.0  0
 C39  CONST_12  H11   C11  C12  C7    180.00   0.0  0
 C39  CONST_13  H10   C10  C9   C8    180.00   0.0  0
 C39  CONST_14  H8    C8   C9   C10   180.00   0.0  0
 C39  CONST_15  C16   N15  C13  C12   180.00   0.0  0
 C39  CONST_16  H15   N15  C13  C12     0.00   0.0  0
 C39  CONST_17  C16   N15  C13  O14     0.00   0.0  0
 C39  CONST_18  C32   N31  C29  C27   180.00   0.0  0
 C39  CONST_19  C32   N31  C29  O30     0.00   0.0  0
 C39  CONST_20  H31   N31  C29  C27     0.00   0.0  0
 C39  Var_01    C8    C7   O6   C5     -2.47  30.0  2
 C39  Var_02    O14   C13  C12  C7    -52.77  30.0  2
 C39  Var_03    H5C1  C5   O6   C7     61.51  30.0  1
 C39  Var_04    C4    C3   O2   C1   -179.51  30.0  3
 C39  Var_05    C5    C4   C3   O2   -179.08  30.0  3
 C39  Var_06    O6    C5   C4   C3   -179.86  30.0  3
 C39  Var_07    C17   C16  N15  C13   179.27  30.0  3
 C39  Var_08    C33   C32  N31  C29   -85.58  30.0  3
 C39  Var_09    C34   C33  C32  N31   179.92  30.0  3
 C39  Var_10    C35   C34  C33  C32   179.78  30.0  3
 C39  Var_11    H1C1  C1   O2   C3   -179.15  30.0  3
 C39  Var_12    H191  C19  C18  C17    67.83  30.0  3
 C39  Var_13    H201  C20  C18  C17    54.56  30.0  3
 C39  Var_14    H351  C35  C34  C33    58.99  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
 C39  chir_01  C17  C16  C18  C21  positiv
 C39  chir_02  C22  N23  C24  C21  positiv
 C39  chir_03  C24  O25  C22  C26  positiv
 C39  chir_04  C27  C26  C28  C29  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
 C39  plan-1  O6   0.020
 C39  plan-1  C7   0.020
 C39  plan-1  C8   0.020
 C39  plan-1  C9   0.020
 C39  plan-1  C10  0.020
 C39  plan-1  C11  0.020
 C39  plan-1  C12  0.020
 C39  plan-1  C13  0.020
 C39  plan-1  H8   0.020
 C39  plan-1  H9   0.020
 C39  plan-1  H10  0.020
 C39  plan-1  H11  0.020
 C39  plan-2  C12  0.020
 C39  plan-2  C13  0.020
 C39  plan-2  O14  0.020
 C39  plan-2  N15  0.020
 C39  plan-2  C16  0.020
 C39  plan-2  H15  0.020
 C39  plan-3  C27  0.020
 C39  plan-3  C29  0.020
 C39  plan-3  O30  0.020
 C39  plan-3  N31  0.020
 C39  plan-3  C32  0.020
 C39  plan-3  H31  0.020

