# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 03:06:50 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-2,8-dimethylnonanamide
#   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](Cc1ccc(OC)c(OCCCOC)c1)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
 C61  C61  (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-2,8-dimethylnonanamide  ligand  82  34  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C61
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
 C61  C2    C  CH3   0  -0.397   -9.4168   2.6761  -2.8201
 C61  O3    O  O2    0  -0.485   -8.9483   1.4231  -2.3924
 C61  C4    C  CH2   0  -0.127   -7.5731   1.4340  -2.1052
 C61  C5    C  CH2   0  -0.501   -7.1538   0.0517  -1.6427
 C61  C6    C  CH2   0  -0.175   -5.6655   0.0083  -1.3615
 C61  O7    O  O2    0  -0.472   -5.3497  -1.2870  -0.8874
 C61  C9    C  CH3   0  -0.435   -4.7766  -4.8687   0.7680
 C61  C10   C  CR16  0  -0.451   -3.0090  -0.6831  -0.7167
 C61  C11   C  CR6   0   0.336   -4.0737  -1.5524  -0.5402
 C61  C12   C  CR6   0   0.276   -3.8528  -2.8160   0.0398
 C61  C13   C  CR16  0  -0.370   -2.5665  -3.1653   0.4172
 C61  C14   C  CR16  0  -0.319   -1.5084  -2.2780   0.2336
 C61  C15   C  CR6   0   0.150   -1.7133  -1.0282  -0.3235
 C61  C16   C  CH2   0  -0.513   -0.5721  -0.0659  -0.5091
 C61  C17   C  CH1   0  -0.226    0.1068   0.4406   0.7767
 C61  C18   C  CH1   0  -0.213   -0.7929   1.2825   1.7025
 C61  C19   C  CH3   0  -0.668   -1.4901   2.4313   0.9819
 C61  C20   C  CH3   0  -0.649   -1.7981   0.4515   2.4984
 C61  C21   C  CH2   0  -0.405    1.3999   1.1633   0.3649
 C61  C22   C  CH1   0  -0.104    2.2947   1.6346   1.5175
 C61  N23   N  NH2   0  -0.787    1.9194   2.9827   1.9195
 C61  C24   C  CH1   0   0.011    3.7843   1.4649   1.1564
 C61  O25   O  OH1   0  -0.665    4.1401   2.2308   0.0200
 C61  C26   C  CH2   0  -0.455    4.6998   1.7476   2.3452
 C61  C27   C  CH1   0  -0.364    6.2017   1.6600   2.0466
 C61  C28   C  CH3   0  -0.652    7.0170   1.9583   3.2993
 C61  C29   C  C     0   0.555    6.5476   0.2852   1.4986
 C61  O30   O  O     0  -0.506    6.6941  -0.6889   2.2275
 C61  N31   N  NH1   0  -0.634    6.6742   0.2117   0.1646
 C61  C32   C  CH2   0  -0.240    6.9122  -1.0295  -0.5420
 C61  C33   C  CH2   0  -0.462    7.2309  -0.7612  -2.0037
 C61  C34   C  CH2   0  -0.423    7.5106  -2.0430  -2.7774
 C61  C35   C  CH3   0  -0.661    7.8218  -1.7823  -4.2443
 C61  H2C1  H  HCH3  0   0.203   -8.9078   3.0160  -3.7300
 C61  H2C2  H  HCH3  0   0.234  -10.4808   2.5846  -3.0348
 C61  H2C3  H  HCH3  0   0.204   -9.2831   3.4485  -2.0534
 C61  H4C1  H  HCH2  0   0.198   -6.9947   1.7278  -2.9941
 C61  H4C2  H  HCH2  0   0.199   -7.3460   2.1764  -1.3256
 C61  H5C1  H  HCH2  0   0.241   -7.7061  -0.2159  -0.7381
 C61  H5C2  H  HCH2  0   0.241   -7.4014  -0.6834  -2.4130
 C61  H6C1  H  HCH2  0   0.223   -5.1024   0.2359  -2.2744
 C61  H6C2  H  HCH2  0   0.220   -5.3937   0.7631  -0.6130
 C61  H9C1  H  HCH3  0   0.225   -4.1082  -5.5074   0.1838
 C61  H9C2  H  HCH3  0   0.225   -4.3887  -4.7988   1.7880
 C61  H9C3  H  HCH3  0   0.257   -5.7612  -5.3294   0.7992
 C61  H13   H  HCR6  0   0.275   -2.3640  -4.1321   0.8587
 C61  H14   H  HCR6  0   0.239   -0.5149  -2.5798   0.5422
 C61  H161  H  HCH2  0   0.240    0.1962  -0.5601  -1.1129
 C61  H162  H  HCH2  0   0.235   -0.9085   0.7882  -1.1041
 C61  H17   H  HCH1  0   0.214    0.4188  -0.4418   1.3514
 C61  H18   H  HCH1  0   0.237   -0.1236   1.7413   2.4337
 C61  H211  H  HCH2  0   0.226    1.9670   0.4652  -0.2587
 C61  H212  H  HCH2  0   0.215    1.1669   2.0099  -0.2900
 C61  H191  H  HCH3  0   0.210   -2.2507   2.0763   0.2839
 C61  H192  H  HCH3  0   0.222   -1.9935   3.0822   1.6995
 C61  H193  H  HCH3  0   0.224   -0.7858   3.0488   0.4236
 C61  H201  H  HCH3  0   0.213   -1.3078  -0.3813   3.0075
 C61  H202  H  HCH3  0   0.215   -2.2735   1.0689   3.2641
 C61  H203  H  HCH3  0   0.226   -2.5887   0.0365   1.8744
 C61  H22   H  HCH1  0   0.222    2.1177   0.9775   2.3790
 C61  H231  H  HNH2  0   0.347    2.4896   3.3180   2.6853
 C61  H232  H  HNH2  0   0.336    2.0319   3.6337   1.1524
 C61  H24   H  HCH1  0   0.229    3.9181   0.4204   0.8531
 C61  H25   H  HOH1  0   0.438    4.0990   3.1637   0.2574
 C61  H261  H  HCH2  0   0.226    4.5063   2.7532   2.7340
 C61  H262  H  HCH2  0   0.235    4.4475   1.0522   3.1516
 C61  H27   H  HCH1  0   0.246    6.4426   2.4147   1.2932
 C61  H281  H  HCH3  0   0.231    6.7755   2.9521   3.6780
 C61  H282  H  HCH3  0   0.225    6.8062   1.2387   4.0901
 C61  H283  H  HCH3  0   0.235    8.0884   1.9334   3.0964
 C61  H31   H  HNH1  0   0.393    6.4138   1.0200  -0.3791
 C61  H321  H  HCH2  0   0.231    7.7471  -1.5530  -0.0713
 C61  H322  H  HCH2  0   0.226    6.0411  -1.6896  -0.4663
 C61  H331  H  HCH2  0   0.224    6.3934  -0.2300  -2.4695
 C61  H332  H  HCH2  0   0.228    8.0976  -0.0965  -2.0696
 C61  H341  H  HCH2  0   0.218    8.3497  -2.5700  -2.3133
 C61  H342  H  HCH2  0   0.218    6.6489  -2.7118  -2.6970
 C61  H351  H  HCH3  0   0.218    6.9790  -1.3070  -4.7492
 C61  H352  H  HCH3  0   0.218    8.6853  -1.1232  -4.3528
 C61  H353  H  HCH3  0   0.229    8.0447  -2.7083  -4.7750
 C61  H10   H  HCR6  0   0.267   -3.1723   0.2926  -1.1579
 C61  O8    O  O2    0  -0.467   -4.9446  -3.5975   0.1778

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
 C61  C2   O3    single    1.404  0.020  1.404
 C61  C2   H2C1  single    0.970  0.020  1.090
 C61  C2   H2C2  single    0.970  0.020  1.090
 C61  C2   H2C3  single    0.970  0.020  1.090
 C61  O3   C4    single    1.405  0.020  1.405
 C61  C4   C5    single    1.517  0.020  1.517
 C61  C4   H4C1  single    0.970  0.020  1.090
 C61  C4   H4C2  single    0.970  0.020  1.090
 C61  C5   C6    single    1.515  0.020  1.515
 C61  C5   H5C1  single    0.970  0.020  1.090
 C61  C5   H5C2  single    0.970  0.020  1.090
 C61  C6   O7    single    1.415  0.020  1.415
 C61  C6   H6C1  single    0.970  0.020  1.090
 C61  C6   H6C2  single    0.970  0.020  1.090
 C61  O7   C11   single    1.349  0.020  1.349
 C61  O8   C9    single    1.411  0.020  1.411
 C61  O8   C12   single    1.350  0.020  1.350
 C61  C9   H9C1  single    0.970  0.020  1.090
 C61  C9   H9C2  single    0.970  0.020  1.090
 C61  C9   H9C3  single    0.970  0.020  1.090
 C61  C10  C11   aromatic  1.386  0.020  1.386
 C61  C10  C15   aromatic  1.397  0.020  1.397
 C61  C10  H10   single    0.930  0.020  1.080
 C61  C11  C12   aromatic  1.408  0.020  1.408
 C61  C12  C13   aromatic  1.385  0.020  1.385
 C61  C13  C14   aromatic  1.393  0.020  1.393
 C61  C13  H13   single    0.930  0.020  1.080
 C61  C14  C15   aromatic  1.384  0.020  1.384
 C61  C14  H14   single    0.930  0.020  1.080
 C61  C15  C16   single    1.504  0.020  1.504
 C61  C16  C17   single    1.540  0.020  1.540
 C61  C16  H161  single    0.970  0.020  1.090
 C61  C16  H162  single    0.970  0.020  1.090
 C61  C17  C18   single    1.541  0.020  1.541
 C61  C17  C21   single    1.537  0.020  1.537
 C61  C17  H17   single    0.970  0.020  1.090
 C61  C18  C19   single    1.525  0.020  1.525
 C61  C18  C20   single    1.528  0.020  1.528
 C61  C18  H18   single    0.970  0.020  1.090
 C61  C19  H191  single    0.970  0.020  1.090
 C61  C19  H192  single    0.970  0.020  1.090
 C61  C19  H193  single    0.970  0.020  1.090
 C61  C20  H201  single    0.970  0.020  1.090
 C61  C20  H202  single    0.970  0.020  1.090
 C61  C20  H203  single    0.970  0.020  1.090
 C61  C21  C22   single    1.533  0.020  1.533
 C61  C21  H211  single    0.970  0.020  1.090
 C61  C21  H212  single    0.970  0.020  1.090
 C61  C22  N23   single    1.456  0.020  1.456
 C61  C22  C24   single    1.542  0.020  1.542
 C61  C22  H22   single    0.970  0.020  1.090
 C61  N23  H231  single    0.890  0.020  1.040
 C61  N23  H232  single    0.890  0.020  1.040
 C61  C24  O25   single    1.416  0.020  1.416
 C61  C24  C26   single    1.527  0.020  1.527
 C61  C24  H24   single    0.970  0.020  1.090
 C61  O25  H25   single    0.850  0.020  0.980
 C61  C26  C27   single    1.534  0.020  1.534
 C61  C26  H261  single    0.970  0.020  1.090
 C61  C26  H262  single    0.970  0.020  1.090
 C61  C27  C28   single    1.524  0.020  1.524
 C61  C27  C29   single    1.520  0.020  1.520
 C61  C27  H27   single    0.970  0.020  1.090
 C61  C28  H281  single    0.970  0.020  1.090
 C61  C28  H282  single    0.970  0.020  1.090
 C61  C28  H283  single    0.970  0.020  1.090
 C61  C29  O30   double    1.225  0.020  1.225
 C61  C29  N31   single    1.342  0.020  1.342
 C61  N31  C32   single    1.448  0.020  1.448
 C61  N31  H31   single    0.860  0.020  1.020
 C61  C32  C33   single    1.520  0.020  1.520
 C61  C32  H321  single    0.970  0.020  1.090
 C61  C32  H322  single    0.970  0.020  1.090
 C61  C33  C34   single    1.523  0.020  1.523
 C61  C33  H331  single    0.970  0.020  1.090
 C61  C33  H332  single    0.970  0.020  1.090
 C61  C34  C35   single    1.522  0.020  1.522
 C61  C34  H341  single    0.970  0.020  1.090
 C61  C34  H342  single    0.970  0.020  1.090
 C61  C35  H351  single    0.970  0.020  1.090
 C61  C35  H352  single    0.970  0.020  1.090
 C61  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
 C61  H2C3  C2   H2C2  108.42  3.000
 C61  H2C3  C2   H2C1  107.77  3.000
 C61  H2C2  C2   H2C1  108.41  3.000
 C61  H2C3  C2   O3    112.01  3.000
 C61  H2C2  C2   O3    108.11  3.000
 C61  H2C1  C2   O3    111.99  3.000
 C61  C4    O3   C2    112.45  3.000
 C61  H4C2  C4   H4C1  106.48  3.000
 C61  H4C2  C4   C5    109.99  3.000
 C61  H4C1  C4   C5    110.14  3.000
 C61  H4C2  C4   O3    110.61  3.000
 C61  H4C1  C4   O3    110.58  3.000
 C61  C5    C4   O3    109.02  3.000
 C61  H5C2  C5   H5C1  107.70  3.000
 C61  H5C2  C5   C6    109.51  3.000
 C61  H5C1  C5   C6    109.61  3.000
 C61  H5C2  C5   C4    109.59  3.000
 C61  H5C1  C5   C4    109.62  3.000
 C61  C6    C5   C4    110.75  3.000
 C61  H6C2  C6   H6C1  107.33  3.000
 C61  H6C2  C6   O7    110.24  3.000
 C61  H6C1  C6   O7    110.76  3.000
 C61  H6C2  C6   C5    110.50  3.000
 C61  H6C1  C6   C5    110.12  3.000
 C61  O7    C6   C5    107.91  3.000
 C61  C11   O7   C6    118.52  3.000
 C61  H9C3  C9   H9C2  108.75  3.000
 C61  H9C3  C9   H9C1  108.74  3.000
 C61  H9C2  C9   H9C1  108.59  3.000
 C61  H9C3  C9   O8    106.60  3.000
 C61  H9C2  C9   O8    112.00  3.000
 C61  H9C1  C9   O8    112.05  3.000
 C61  H10   C10  C15   118.48  3.000
 C61  H10   C10  C11   120.08  3.000
 C61  C15   C10  C11   121.44  3.000
 C61  C12   C11  C10   119.67  3.000
 C61  C12   C11  O7    115.54  3.000
 C61  C10   C11  O7    124.79  3.000
 C61  C13   C12  C11   118.96  3.000
 C61  C13   C12  O8    125.26  3.000
 C61  C11   C12  O8    115.78  3.000
 C61  H13   C13  C14   118.73  3.000
 C61  H13   C13  C12   120.68  3.000
 C61  C14   C13  C12   120.58  3.000
 C61  H14   C14  C15   120.14  3.000
 C61  H14   C14  C13   118.80  3.000
 C61  C15   C14  C13   121.06  3.000
 C61  C16   C15  C14   121.01  3.000
 C61  C16   C15  C10   120.72  3.000
 C61  C14   C15  C10   118.27  3.000
 C61  H162  C16  H161  105.56  3.000
 C61  H162  C16  C17   109.45  3.000
 C61  H161  C16  C17   107.43  3.000
 C61  H162  C16  C15   109.47  3.000
 C61  H161  C16  C15   108.15  3.000
 C61  C17   C16  C15   116.23  3.000
 C61  H17   C17  C21   106.20  3.000
 C61  H17   C17  C18   106.88  3.000
 C61  C21   C17  C18   113.27  3.000
 C61  H17   C17  C16   107.33  3.000
 C61  C21   C17  C16   107.56  3.000
 C61  C18   C17  C16   115.08  3.000
 C61  H18   C18  C20   106.43  3.000
 C61  H18   C18  C19   106.27  3.000
 C61  C20   C18  C19   110.80  3.000
 C61  H18   C18  C17   105.89  3.000
 C61  C20   C18  C17   113.57  3.000
 C61  C19   C18  C17   113.24  3.000
 C61  H193  C19  H192  107.26  3.000
 C61  H193  C19  H191  107.87  3.000
 C61  H192  C19  H191  107.03  3.000
 C61  H193  C19  C18   111.92  3.000
 C61  H192  C19  C18   110.45  3.000
 C61  H191  C19  C18   112.07  3.000
 C61  H203  C20  H202  107.52  3.000
 C61  H203  C20  H201  107.60  3.000
 C61  H202  C20  H201  107.43  3.000
 C61  H203  C20  C18   112.72  3.000
 C61  H202  C20  C18   110.12  3.000
 C61  H201  C20  C18   111.23  3.000
 C61  H212  C21  H211  105.22  3.000
 C61  H212  C21  C22   109.63  3.000
 C61  H211  C21  C22   108.78  3.000
 C61  H212  C21  C17   110.15  3.000
 C61  H211  C21  C17   106.77  3.000
 C61  C22   C21  C17   115.72  3.000
 C61  H22   C22  C24   105.88  3.000
 C61  H22   C22  N23   107.21  3.000
 C61  C24   C22  N23   114.56  3.000
 C61  H22   C22  C21   108.17  3.000
 C61  C24   C22  C21   110.72  3.000
 C61  N23   C22  C21   109.98  3.000
 C61  H232  N23  H231  107.32  3.000
 C61  H232  N23  C22   110.95  3.000
 C61  H231  N23  C22   111.75  3.000
 C61  H24   C24  C26   108.59  3.000
 C61  H24   C24  O25   105.23  3.000
 C61  C26   C24  O25   111.96  3.000
 C61  H24   C24  C22   106.72  3.000
 C61  C26   C24  C22   112.12  3.000
 C61  O25   C24  C22   111.78  3.000
 C61  H25   O25  C24   108.38  3.000
 C61  H262  C26  H261  106.33  3.000
 C61  H262  C26  C27   109.45  3.000
 C61  H261  C26  C27   107.13  3.000
 C61  H262  C26  C24   108.53  3.000
 C61  H261  C26  C24   109.90  3.000
 C61  C27   C26  C24   115.15  3.000
 C61  H27   C27  C29   109.02  3.000
 C61  H27   C27  C28   108.27  3.000
 C61  C29   C27  C28   110.59  3.000
 C61  H27   C27  C26   108.08  3.000
 C61  C29   C27  C26   110.16  3.000
 C61  C28   C27  C26   110.65  3.000
 C61  H283  C28  H282  108.05  3.000
 C61  H283  C28  H281  107.63  3.000
 C61  H282  C28  H281  107.88  3.000
 C61  H283  C28  C27   111.59  3.000
 C61  H282  C28  C27   111.33  3.000
 C61  H281  C28  C27   110.20  3.000
 C61  N31   C29  O30   122.45  3.000
 C61  N31   C29  C27   115.43  3.000
 C61  O30   C29  C27   122.12  3.000
 C61  H31   N31  C32   117.80  3.000
 C61  H31   N31  C29   117.89  3.000
 C61  C32   N31  C29   123.20  3.000
 C61  H322  C32  H321  106.81  3.000
 C61  H322  C32  C33   109.85  3.000
 C61  H321  C32  C33   109.80  3.000
 C61  H322  C32  N31   110.62  3.000
 C61  H321  C32  N31   109.04  3.000
 C61  C33   C32  N31   110.64  3.000
 C61  H332  C33  H331  106.58  3.000
 C61  H332  C33  C34   109.58  3.000
 C61  H331  C33  C34   109.41  3.000
 C61  H332  C33  C32   109.35  3.000
 C61  H331  C33  C32   109.52  3.000
 C61  C34   C33  C32   112.24  3.000
 C61  H342  C34  H341  106.17  3.000
 C61  H342  C34  C35   109.67  3.000
 C61  H341  C34  C35   109.54  3.000
 C61  H342  C34  C33   109.42  3.000
 C61  H341  C34  C33   109.31  3.000
 C61  C35   C34  C33   112.52  3.000
 C61  H353  C35  H352  107.62  3.000
 C61  H353  C35  H351  107.62  3.000
 C61  H352  C35  H351  107.58  3.000
 C61  H353  C35  C34   111.43  3.000
 C61  H352  C35  C34   111.15  3.000
 C61  H351  C35  C34   111.26  3.000
 C61  C12   O8   C9    117.90  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
 C61  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 C61  CONST_02  C13   C14  C15  C10     0.00   0.0  0
 C61  CONST_03  C14   C15  C10  C11     0.00   0.0  0
 C61  CONST_04  C14   C13  C12  C11     0.00   0.0  0
 C61  CONST_05  C15   C10  C11  C12     0.00   0.0  0
 C61  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 C61  CONST_07  C15   C10  C11  O7    180.00   0.0  0
 C61  CONST_08  C13   C12  C11  O7    180.00   0.0  0
 C61  CONST_09  C10   C11  C12  O8    180.00   0.0  0
 C61  CONST_10  C14   C13  C12  O8    180.00   0.0  0
 C61  CONST_11  C16   C15  C10  C11   180.00   0.0  0
 C61  CONST_12  C16   C15  C14  C13   180.00   0.0  0
 C61  CONST_13  H14   C14  C15  C10   180.00   0.0  0
 C61  CONST_14  H13   C13  C12  C11   180.00   0.0  0
 C61  CONST_15  H10   C10  C11  C12   180.00   0.0  0
 C61  CONST_16  C32   N31  C29  C27   180.00   0.0  0
 C61  CONST_17  C32   N31  C29  O30     0.00   0.0  0
 C61  CONST_18  H31   N31  C29  C27     0.00   0.0  0
 C61  Var_01    C10   C11  O7   C6     -5.75  30.0  2
 C61  Var_02    C11   C12  O8   C9   -179.32  30.0  2
 C61  Var_03    C17   C16  C15  C10   115.90  30.0  2
 C61  Var_04    H6C1  C6   O7   C11    60.88  30.0  1
 C61  Var_05    H9C1  C9   O8   C12   -61.85  30.0  3
 C61  Var_06    C5    C4   O3   C2    179.57  30.0  3
 C61  Var_07    C6    C5   C4   O3    178.29  30.0  3
 C61  Var_08    O7    C6   C5   C4    177.79  30.0  3
 C61  Var_09    C33   C32  N31  C29  -170.84  30.0  3
 C61  Var_10    C34   C33  C32  N31   179.05  30.0  3
 C61  Var_11    C35   C34  C33  C32   179.63  30.0  3
 C61  Var_12    H2C1  C2   O3   C4     59.87  30.0  3
 C61  Var_13    H191  C19  C18  C17    69.14  30.0  3
 C61  Var_14    H201  C20  C18  C17    50.51  30.0  3
 C61  Var_15    H351  C35  C34  C33   -61.39  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
 C61  chir_01  C17  C16  C18  C21  positiv
 C61  chir_02  C22  N23  C24  C21  positiv
 C61  chir_03  C24  O25  C22  C26  positiv
 C61  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
 C61  plan-1  O7   0.020
 C61  plan-1  C10  0.020
 C61  plan-1  C11  0.020
 C61  plan-1  C12  0.020
 C61  plan-1  C13  0.020
 C61  plan-1  C14  0.020
 C61  plan-1  C15  0.020
 C61  plan-1  C16  0.020
 C61  plan-1  H13  0.020
 C61  plan-1  H14  0.020
 C61  plan-1  H10  0.020
 C61  plan-1  O8   0.020
 C61  plan-2  C27  0.020
 C61  plan-2  C29  0.020
 C61  plan-2  O30  0.020
 C61  plan-2  N31  0.020
 C61  plan-2  C32  0.020
 C61  plan-2  H31  0.020

