# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 08:37:22 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: 3-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)NCCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O
#
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
 7SW  7SW  "3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid"  ligand  88  36  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7SW
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
 7SW  C10   C  CT     0  -0.057  11.1599   2.3000  27.8161
 7SW  C13   C  CT     0  -0.052  12.8413   5.1083  24.7814
 7SW  C15   C  CH2    0  -0.445  14.5392   3.5398  24.0882
 7SW  C17   C  CH1    0  -0.165  13.2031   5.4959  23.3256
 7SW  C20   C  CH1    0  -0.234  13.3734   6.9784  22.9624
 7SW  C21   C  CH3    0  -0.670  12.1573   7.8289  23.3187
 7SW  C22   C  CH2    0  -0.418  13.6842   7.0958  21.4634
 7SW  C24   C  C      0   0.529  14.4334   8.4873  19.5304
 7SW  C26   C  CH2    0  -0.587  12.8361   7.9811  16.7098
 7SW  C02   C  CH2    0  -0.428   8.7600   1.5817  27.2055
 7SW  C03   C  CH1    0  -0.231   9.1590   0.1088  27.1615
 7SW  C04   C  CH2    0  -0.416  10.6293   0.0161  26.7630
 7SW  C05   C  CH1    0  -0.201  11.5616   0.8097  27.6840
 7SW  C01   C  CH2    0  -0.417   9.6597   2.3584  28.1565
 7SW  C31   C  CH2    0  -0.408   8.2808  -0.7294  26.2203
 7SW  C06   C  CH2    0  -0.430  13.0196   0.6492  27.2519
 7SW  C07   C  CH2    0  -0.423  13.3320   1.4043  25.9668
 7SW  C08   C  CH1    0  -0.221  12.9560   2.8798  26.0682
 7SW  C09   C  CH1    0  -0.187  11.4824   3.0418  26.4922
 7SW  C14   C  CH1    0  -0.171  13.1674   3.6032  24.7474
 7SW  C12   C  CH2    0  -0.408  11.3692   5.2332  25.1732
 7SW  C11   C  CH2    0  -0.439  11.0660   4.5163  26.4906
 7SW  C16   C  CH2    0  -0.447  14.4895   4.6720  23.0439
 7SW  C32   C  CT     0   0.192   7.1075  -1.4920  26.8583
 7SW  C33   C  CH3    0  -0.676   6.1385  -0.5645  27.5889
 7SW  O42   O  OH1    0  -0.676   7.5952  -2.4858  27.7540
 7SW  C34   C  CH3    0  -0.654   6.3609  -2.2494  25.7664
 7SW  C19   C  CH3    0  -0.669  11.9047   2.9298  29.0004
 7SW  C18   C  CH3    0  -0.689  13.7306   5.8742  25.7678
 7SW  C23   C  CH2    0  -0.565  14.1411   8.4860  21.0159
 7SW  N41   N  NH1    0  -0.623  13.5509   9.1573  18.7727
 7SW  C25   C  CH2    0  -0.276  13.5701   9.1658  17.3225
 7SW  O43   O  O      0  -0.508  15.3991   7.8928  19.0640
 7SW  C27   C  C      0   0.413  12.8082   7.9707  15.1678
 7SW  O44   O  OC    -1  -0.605  13.3688   8.9182  14.5809
 7SW  O45   O  O      0  -0.619  12.2211   7.0060  14.6384
 7SW  H152  H  HCH2   0   0.226  14.7425   2.5678  23.6364
 7SW  H151  H  HCH2   0   0.213  15.3286   3.7144  24.8247
 7SW  H171  H  HCH1   0   0.203  12.3974   5.1004  22.6902
 7SW  H201  H  HCH1   0   0.208  14.2401   7.3659  23.5132
 7SW  H213  H  HCH3   0   0.233  11.9900   7.8776  24.3929
 7SW  H211  H  HCH3   0   0.232  12.2715   8.8576  22.9752
 7SW  H212  H  HCH3   0   0.212  11.2508   7.4288  22.8580
 7SW  H222  H  HCH2   0   0.217  12.7913   6.8045  20.8982
 7SW  H221  H  HCH2   0   0.246  14.4657   6.3848  21.1904
 7SW  H262  H  HCH2   0   0.221  11.8048   7.9583  17.0784
 7SW  H261  H  HCH2   0   0.224  13.2903   7.0480  17.0584
 7SW  H022  H  HCH2   0   0.211   8.8164   1.9950  26.1922
 7SW  H021  H  HCH2   0   0.232   7.7194   1.6944  27.5178
 7SW  H031  H  HCH1   0   0.194   9.0796  -0.2761  28.1892
 7SW  H041  H  HCH2   0   0.221  10.9454  -1.0325  26.7716
 7SW  H042  H  HCH2   0   0.214  10.7266   0.3496  25.7237
 7SW  H051  H  HCH1   0   0.205  11.4574   0.3670  28.6845
 7SW  H011  H  HCH2   0   0.224   9.3290   3.3975  28.2259
 7SW  H012  H  HCH2   0   0.211   9.5277   1.9426  29.1633
 7SW  H312  H  HCH2   0   0.222   8.9050  -1.4779  25.7201
 7SW  H311  H  HCH2   0   0.214   7.8918  -0.0870  25.4233
 7SW  H062  H  HCH2   0   0.218  13.2462  -0.4142  27.1272
 7SW  H061  H  HCH2   0   0.218  13.6834   1.0053  28.0451
 7SW  H072  H  HCH2   0   0.204  12.7970   0.9558  25.1219
 7SW  H071  H  HCH2   0   0.227  14.3959   1.3039  25.7354
 7SW  H081  H  HCH1   0   0.203  13.6054   3.3365  26.8255
 7SW  H091  H  HCH1   0   0.206  10.8962   2.5609  25.6963
 7SW  H141  H  HCH1   0   0.200  12.4533   3.1581  24.0357
 7SW  H121  H  HCH2   0   0.222  11.0592   6.2757  25.2633
 7SW  H122  H  HCH2   0   0.205  10.7557   4.7970  24.3756
 7SW  H112  H  HCH2   0   0.215  11.5506   5.0506  27.3130
 7SW  H111  H  HCH2   0   0.226   9.9929   4.5990  26.6777
 7SW  H162  H  HCH2   0   0.229  14.4823   4.2721  22.0292
 7SW  H161  H  HCH2   0   0.217  15.3758   5.3087  23.1140
 7SW  H332  H  HCH3   0   0.229   6.6133  -0.0666  28.4372
 7SW  H333  H  HCH3   0   0.220   5.7569   0.2121  26.9244
 7SW  H331  H  HCH3   0   0.231   5.2860  -1.1287  27.9718
 7SW  H421  H  HOH1   0   0.440   8.0321  -2.0434  28.4890
 7SW  H342  H  HCH3   0   0.228   5.5393  -2.8337  26.1848
 7SW  H343  H  HCH3   0   0.222   5.9392  -1.5541  25.0402
 7SW  H341  H  HCH3   0   0.226   7.0261  -2.9302  25.2318
 7SW  H191  H  HCH3   0   0.221  11.7546   2.3295  29.9008
 7SW  H192  H  HCH3   0   0.228  12.9798   3.0143  28.8422
 7SW  H193  H  HCH3   0   0.224  11.5298   3.9317  29.2161
 7SW  H181  H  HCH3   0   0.233  13.6801   5.4683  26.7779
 7SW  H182  H  HCH3   0   0.230  14.7811   5.8664  25.4723
 7SW  H183  H  HCH3   0   0.229  13.4239   6.9199  25.8322
 7SW  H232  H  HCH2   0   0.249  15.0582   8.7543  21.5466
 7SW  H231  H  HCH2   0   0.244  13.3950   9.2432  21.2623
 7SW  H411  H  HNH1   0   0.393  12.7480   9.5603  19.2269
 7SW  H252  H  HCH2   0   0.228  14.6066   9.1877  16.9892
 7SW  H251  H  HCH2   0   0.232  13.1168  10.1015  16.9962

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
 7SW  O45  C27   deloc   1.247  0.020  1.247
 7SW  O44  C27   deloc   1.248  0.020  1.248
 7SW  C27  C26   single  1.542  0.020  1.542
 7SW  C26  C25   single  1.522  0.020  1.522
 7SW  C25  N41   single  1.450  0.020  1.450
 7SW  N41  C24   single  1.342  0.020  1.342
 7SW  O43  C24   double  1.226  0.020  1.226
 7SW  C24  C23   single  1.514  0.020  1.514
 7SW  C23  C22   single  1.530  0.020  1.530
 7SW  C22  C20   single  1.535  0.020  1.535
 7SW  C20  C17   single  1.536  0.020  1.536
 7SW  C20  C21   single  1.526  0.020  1.526
 7SW  C16  C17   single  1.553  0.020  1.553
 7SW  C16  C15   single  1.541  0.020  1.541
 7SW  C17  C13   single  1.549  0.020  1.549
 7SW  C15  C14   single  1.523  0.020  1.523
 7SW  C14  C13   single  1.540  0.020  1.540
 7SW  C14  C08   single  1.521  0.020  1.521
 7SW  C13  C12   single  1.528  0.020  1.528
 7SW  C13  C18   single  1.533  0.020  1.533
 7SW  C34  C32   single  1.524  0.020  1.524
 7SW  C12  C11   single  1.530  0.020  1.530
 7SW  C07  C08   single  1.526  0.020  1.526
 7SW  C07  C06   single  1.523  0.020  1.523
 7SW  C31  C32   single  1.538  0.020  1.538
 7SW  C31  C03   single  1.536  0.020  1.536
 7SW  C08  C09   single  1.542  0.020  1.542
 7SW  C09  C11   single  1.532  0.020  1.532
 7SW  C09  C10   single  1.551  0.020  1.551
 7SW  C32  O42   single  1.424  0.020  1.424
 7SW  C32  C33   single  1.527  0.020  1.527
 7SW  C04  C03   single  1.526  0.020  1.526
 7SW  C04  C05   single  1.532  0.020  1.532
 7SW  C03  C02   single  1.527  0.020  1.527
 7SW  C02  C01   single  1.522  0.020  1.522
 7SW  C06  C05   single  1.529  0.020  1.529
 7SW  C05  C10   single  1.549  0.020  1.549
 7SW  C10  C01   single  1.540  0.020  1.540
 7SW  C10  C19   single  1.534  0.020  1.534
 7SW  C15  H152  single  0.970  0.020  1.090
 7SW  C15  H151  single  0.970  0.020  1.090
 7SW  C17  H171  single  0.970  0.020  1.090
 7SW  C20  H201  single  0.970  0.020  1.090
 7SW  C21  H213  single  0.970  0.020  1.090
 7SW  C21  H211  single  0.970  0.020  1.090
 7SW  C21  H212  single  0.970  0.020  1.090
 7SW  C22  H222  single  0.970  0.020  1.090
 7SW  C22  H221  single  0.970  0.020  1.090
 7SW  C26  H262  single  0.970  0.020  1.090
 7SW  C26  H261  single  0.970  0.020  1.090
 7SW  C02  H022  single  0.970  0.020  1.090
 7SW  C02  H021  single  0.970  0.020  1.090
 7SW  C03  H031  single  0.970  0.020  1.090
 7SW  C04  H041  single  0.970  0.020  1.090
 7SW  C04  H042  single  0.970  0.020  1.090
 7SW  C05  H051  single  0.970  0.020  1.090
 7SW  C01  H011  single  0.970  0.020  1.090
 7SW  C01  H012  single  0.970  0.020  1.090
 7SW  C31  H312  single  0.970  0.020  1.090
 7SW  C31  H311  single  0.970  0.020  1.090
 7SW  C06  H062  single  0.970  0.020  1.090
 7SW  C06  H061  single  0.970  0.020  1.090
 7SW  C07  H072  single  0.970  0.020  1.090
 7SW  C07  H071  single  0.970  0.020  1.090
 7SW  C08  H081  single  0.970  0.020  1.090
 7SW  C09  H091  single  0.970  0.020  1.090
 7SW  C14  H141  single  0.970  0.020  1.090
 7SW  C12  H121  single  0.970  0.020  1.090
 7SW  C12  H122  single  0.970  0.020  1.090
 7SW  C11  H112  single  0.970  0.020  1.090
 7SW  C11  H111  single  0.970  0.020  1.090
 7SW  C16  H162  single  0.970  0.020  1.090
 7SW  C16  H161  single  0.970  0.020  1.090
 7SW  C33  H332  single  0.970  0.020  1.090
 7SW  C33  H333  single  0.970  0.020  1.090
 7SW  C33  H331  single  0.970  0.020  1.090
 7SW  O42  H421  single  0.850  0.020  0.980
 7SW  C34  H342  single  0.970  0.020  1.090
 7SW  C34  H343  single  0.970  0.020  1.090
 7SW  C34  H341  single  0.970  0.020  1.090
 7SW  C19  H191  single  0.970  0.020  1.090
 7SW  C19  H192  single  0.970  0.020  1.090
 7SW  C19  H193  single  0.970  0.020  1.090
 7SW  C18  H181  single  0.970  0.020  1.090
 7SW  C18  H182  single  0.970  0.020  1.090
 7SW  C18  H183  single  0.970  0.020  1.090
 7SW  C23  H232  single  0.970  0.020  1.090
 7SW  C23  H231  single  0.970  0.020  1.090
 7SW  N41  H411  single  0.860  0.020  1.020
 7SW  C25  H252  single  0.970  0.020  1.090
 7SW  C25  H251  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
 7SW  C19   C10  C09   111.20  3.000
 7SW  C19   C10  C01   106.67  3.000
 7SW  C09   C10  C01   111.91  3.000
 7SW  C19   C10  C05   109.56  3.000
 7SW  C01   C10  C05   107.94  3.000
 7SW  C09   C10  C05   109.47  3.000
 7SW  C18   C13  C12   110.67  3.000
 7SW  C18   C13  C14   112.30  3.000
 7SW  C12   C13  C14   106.82  3.000
 7SW  C18   C13  C17   110.13  3.000
 7SW  C12   C13  C17   116.45  3.000
 7SW  C14   C13  C17   100.04  3.000
 7SW  H151  C15  H152  106.65  3.000
 7SW  H151  C15  C16   111.24  3.000
 7SW  H152  C15  C16   112.33  3.000
 7SW  H151  C15  C14   110.60  3.000
 7SW  H152  C15  C14   112.59  3.000
 7SW  C16   C15  C14   103.51  3.000
 7SW  H171  C17  C16   108.13  3.000
 7SW  H171  C17  C20   106.97  3.000
 7SW  C16   C17  C20   112.16  3.000
 7SW  H171  C17  C13   106.37  3.000
 7SW  C16   C17  C13   103.36  3.000
 7SW  C20   C17  C13   119.32  3.000
 7SW  H201  C20  C22   107.64  3.000
 7SW  H201  C20  C21   108.37  3.000
 7SW  C22   C20  C21   110.28  3.000
 7SW  H201  C20  C17   108.04  3.000
 7SW  C21   C20  C17   113.23  3.000
 7SW  C22   C20  C17   109.10  3.000
 7SW  H212  C21  H211  107.43  3.000
 7SW  H212  C21  H213  107.76  3.000
 7SW  H211  C21  H213  106.55  3.000
 7SW  H212  C21  C20   111.01  3.000
 7SW  H211  C21  C20   111.64  3.000
 7SW  H213  C21  C20   112.20  3.000
 7SW  H221  C22  H222  106.33  3.000
 7SW  H221  C22  C23   107.76  3.000
 7SW  H222  C22  C23   109.50  3.000
 7SW  H221  C22  C20   109.84  3.000
 7SW  H222  C22  C20   108.55  3.000
 7SW  C23   C22  C20   114.55  3.000
 7SW  O43   C24  N41   123.02  3.000
 7SW  O43   C24  C23   121.66  3.000
 7SW  N41   C24  C23   115.30  3.000
 7SW  H261  C26  H262  105.40  3.000
 7SW  H261  C26  C27   108.67  3.000
 7SW  H262  C26  C27   108.62  3.000
 7SW  H261  C26  C25   109.58  3.000
 7SW  H262  C26  C25   109.55  3.000
 7SW  C27   C26  C25   114.61  3.000
 7SW  H021  C02  H022  105.93  3.000
 7SW  H021  C02  C01   109.38  3.000
 7SW  H022  C02  C01   110.79  3.000
 7SW  H021  C02  C03   110.90  3.000
 7SW  H022  C02  C03   108.89  3.000
 7SW  C01   C02  C03   110.85  3.000
 7SW  H031  C03  C31   109.88  3.000
 7SW  H031  C03  C04   106.99  3.000
 7SW  C31   C03  C04   110.96  3.000
 7SW  H031  C03  C02   106.96  3.000
 7SW  C04   C03  C02   108.54  3.000
 7SW  C31   C03  C02   113.25  3.000
 7SW  H042  C04  H041  105.85  3.000
 7SW  H042  C04  C05   111.01  3.000
 7SW  H041  C04  C05   108.39  3.000
 7SW  H042  C04  C03   108.34  3.000
 7SW  H041  C04  C03   109.52  3.000
 7SW  C05   C04  C03   113.45  3.000
 7SW  H051  C05  C06   107.79  3.000
 7SW  H051  C05  C04   106.31  3.000
 7SW  C06   C05  C04   110.86  3.000
 7SW  H051  C05  C10   106.57  3.000
 7SW  C06   C05  C10   111.86  3.000
 7SW  C04   C05  C10   113.06  3.000
 7SW  H012  C01  H011  105.41  3.000
 7SW  H012  C01  C02   107.99  3.000
 7SW  H011  C01  C02   110.24  3.000
 7SW  H012  C01  C10   107.80  3.000
 7SW  H011  C01  C10   110.18  3.000
 7SW  C02   C01  C10   114.74  3.000
 7SW  H311  C31  H312  105.72  3.000
 7SW  H311  C31  C32   108.77  3.000
 7SW  H312  C31  C32   106.57  3.000
 7SW  H311  C31  C03   109.20  3.000
 7SW  H312  C31  C03   109.08  3.000
 7SW  C32   C31  C03   116.91  3.000
 7SW  H061  C06  H062  105.86  3.000
 7SW  H061  C06  C07   109.03  3.000
 7SW  H062  C06  C07   110.07  3.000
 7SW  H061  C06  C05   109.84  3.000
 7SW  H062  C06  C05   109.36  3.000
 7SW  C07   C06  C05   112.46  3.000
 7SW  H071  C07  H072  105.92  3.000
 7SW  H071  C07  C08   110.03  3.000
 7SW  H072  C07  C08   109.06  3.000
 7SW  H071  C07  C06   109.43  3.000
 7SW  H072  C07  C06   110.34  3.000
 7SW  C08   C07  C06   111.89  3.000
 7SW  H081  C08  C14   108.62  3.000
 7SW  H081  C08  C09   109.39  3.000
 7SW  C14   C08  C09   108.77  3.000
 7SW  H081  C08  C07   107.61  3.000
 7SW  C09   C08  C07   110.81  3.000
 7SW  C14   C08  C07   111.60  3.000
 7SW  H091  C09  C11   105.98  3.000
 7SW  H091  C09  C08   105.34  3.000
 7SW  C11   C09  C08   111.13  3.000
 7SW  H091  C09  C10   107.33  3.000
 7SW  C11   C09  C10   113.87  3.000
 7SW  C08   C09  C10   112.52  3.000
 7SW  H141  C14  C08   106.18  3.000
 7SW  H141  C14  C15   106.69  3.000
 7SW  C08   C14  C15   118.77  3.000
 7SW  H141  C14  C13   105.76  3.000
 7SW  C08   C14  C13   114.60  3.000
 7SW  C15   C14  C13   103.94  3.000
 7SW  H122  C12  H121  106.33  3.000
 7SW  H122  C12  C11   109.20  3.000
 7SW  H121  C12  C11   108.67  3.000
 7SW  H122  C12  C13   108.65  3.000
 7SW  H121  C12  C13   111.89  3.000
 7SW  C11   C12  C13   111.91  3.000
 7SW  H111  C11  H112  105.63  3.000
 7SW  H111  C11  C12   107.86  3.000
 7SW  H112  C11  C12   109.31  3.000
 7SW  H111  C11  C09   109.85  3.000
 7SW  H112  C11  C09   110.41  3.000
 7SW  C12   C11  C09   113.45  3.000
 7SW  H161  C16  H162  106.18  3.000
 7SW  H161  C16  C17   110.53  3.000
 7SW  H162  C16  C17   110.96  3.000
 7SW  H161  C16  C15   110.99  3.000
 7SW  H162  C16  C15   111.18  3.000
 7SW  C17   C16  C15   107.06  3.000
 7SW  C34   C32  O42   105.76  3.000
 7SW  O42   C32  C33   109.89  3.000
 7SW  C34   C32  C33   109.49  3.000
 7SW  C33   C32  C31   112.41  3.000
 7SW  O42   C32  C31   110.23  3.000
 7SW  C34   C32  C31   108.84  3.000
 7SW  H331  C33  H333  107.96  3.000
 7SW  H331  C33  H332  107.62  3.000
 7SW  H333  C33  H332  107.49  3.000
 7SW  H331  C33  C32   110.45  3.000
 7SW  H333  C33  C32   111.27  3.000
 7SW  H332  C33  C32   111.87  3.000
 7SW  H421  O42  C32   108.36  3.000
 7SW  H341  C34  H343  107.89  3.000
 7SW  H341  C34  H342  108.21  3.000
 7SW  H343  C34  H342  107.79  3.000
 7SW  H341  C34  C32   111.23  3.000
 7SW  H343  C34  C32   110.47  3.000
 7SW  H342  C34  C32   111.11  3.000
 7SW  H193  C19  H192  107.24  3.000
 7SW  H193  C19  H191  107.12  3.000
 7SW  H192  C19  H191  107.32  3.000
 7SW  H193  C19  C10   111.27  3.000
 7SW  H192  C19  C10   113.49  3.000
 7SW  H191  C19  C10   110.12  3.000
 7SW  H183  C18  H182  107.05  3.000
 7SW  H183  C18  H181  106.80  3.000
 7SW  H182  C18  H181  107.03  3.000
 7SW  H183  C18  C13   110.71  3.000
 7SW  H182  C18  C13   112.37  3.000
 7SW  H181  C18  C13   112.55  3.000
 7SW  H231  C23  H232  107.08  3.000
 7SW  H231  C23  C24   110.67  3.000
 7SW  H232  C23  C24   108.31  3.000
 7SW  H231  C23  C22   111.12  3.000
 7SW  H232  C23  C22   109.36  3.000
 7SW  C24   C23  C22   110.21  3.000
 7SW  H411  N41  C25   117.35  3.000
 7SW  H411  N41  C24   118.00  3.000
 7SW  C25   N41  C24   123.96  3.000
 7SW  H251  C25  H252  106.68  3.000
 7SW  H251  C25  N41   107.40  3.000
 7SW  H252  C25  N41   108.59  3.000
 7SW  H251  C25  C26   110.31  3.000
 7SW  H252  C25  C26   110.57  3.000
 7SW  N41   C25  C26   113.04  3.000
 7SW  O45   C27  O44   126.82  3.000
 7SW  O44   C27  C26   117.20  3.000
 7SW  O45   C27  C26   115.98  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
 7SW  CONST_01  C25   N41  C24  C23   180.00   0.0  0
 7SW  CONST_02  O43   C24  N41  C25     0.00   0.0  0
 7SW  CONST_03  H411  N41  C24  C23     0.00   0.0  0
 7SW  CONST_04  H411  N41  C24  O43   180.00   0.0  0
 7SW  Var_01    C03   C02  C01  C10    58.26  30.0  1
 7SW  Var_02    C09   C11  C12  C13   -54.96  30.0  1
 7SW  Var_03    C14   C15  C16  C17    10.17  30.0  1
 7SW  Var_04    C08   C07  C06  C05    54.53  30.0  1
 7SW  Var_05    H022  C02  C01  C10   -62.75  30.0  1
 7SW  Var_06    H021  C02  C01  C10  -179.16  30.0  1
 7SW  Var_07    H112  C11  C12  C13    68.74  30.0  1
 7SW  Var_08    H111  C11  C12  C13  -176.88  30.0  1
 7SW  Var_09    H152  C15  C16  C17   131.89  30.0  1
 7SW  Var_10    H151  C15  C16  C17  -108.63  30.0  1
 7SW  Var_11    H011  C01  C02  C03  -176.66  30.0  1
 7SW  Var_12    H012  C01  C02  C03   -61.98  30.0  1
 7SW  Var_13    H072  C07  C06  C05   -67.09  30.0  1
 7SW  Var_14    H071  C07  C06  C05   176.75  30.0  1
 7SW  Var_15    H062  C06  C07  C08   176.74  30.0  1
 7SW  Var_16    H061  C06  C07  C08   -67.55  30.0  1
 7SW  Var_17    H121  C12  C11  C09  -179.03  30.0  1
 7SW  Var_18    H122  C12  C11  C09    65.38  30.0  1
 7SW  Var_19    H162  C16  C15  C14  -111.17  30.0  1
 7SW  Var_20    H161  C16  C15  C14   130.88  30.0  1
 7SW  Var_21    C34   C32  C31  C03   179.68  30.0  3
 7SW  Var_22    O42   C32  C31  C03   -64.75  30.0  3
 7SW  Var_23    C33   C32  C31  C03    58.21  30.0  3
 7SW  Var_24    C24   C23  C22  C20   179.42  30.0  2
 7SW  Var_25    N41   C24  C23  C22   108.88  30.0  2
 7SW  Var_26    O43   C24  C23  C22   -69.83  30.0  2
 7SW  Var_27    C26   C25  N41  C24    85.27  30.0  1
 7SW  Var_28    C27   C26  C25  N41   178.75  30.0  1
 7SW  Var_29    O45   C27  C26  C25   179.52  30.0  2
 7SW  Var_30    O44   C27  C26  C25    -0.50  30.0  2
 7SW  Var_31    H232  C23  C22  C20    60.46  30.0  2
 7SW  Var_32    H231  C23  C22  C20   -57.54  30.0  2
 7SW  Var_33    H252  C25  N41  C24   -37.81  30.0  1
 7SW  Var_34    H251  C25  N41  C24  -152.82  30.0  1
 7SW  Var_35    H222  C22  C23  C24   -58.39  30.0  3
 7SW  Var_36    H221  C22  C23  C24    56.87  30.0  3
 7SW  Var_37    H411  N41  C25  C26   -85.00  30.0  3
 7SW  Var_38    H342  C34  C32  C31   177.99  30.0  3
 7SW  Var_39    H343  C34  C32  C31   -62.43  30.0  3
 7SW  Var_40    H341  C34  C32  C31    57.37  30.0  3
 7SW  Var_41    H332  C33  C32  C31   -63.89  30.0  3
 7SW  Var_42    H333  C33  C32  C31    56.37  30.0  3
 7SW  Var_43    H331  C33  C32  C31   176.26  30.0  3
 7SW  Var_44    H342  C34  C32  C33   -58.77  30.0  3
 7SW  Var_45    H343  C34  C32  C33    60.81  30.0  3
 7SW  Var_46    H341  C34  C32  C33  -179.40  30.0  3
 7SW  Var_47    H312  C31  C32  C33  -179.54  30.0  2
 7SW  Var_48    H311  C31  C32  C33   -65.99  30.0  2
 7SW  Var_49    H342  C34  C32  O42    59.57  30.0  3
 7SW  Var_50    H343  C34  C32  O42   179.16  30.0  3
 7SW  Var_51    H341  C34  C32  O42   -61.05  30.0  3
 7SW  Var_52    H312  C31  C32  O42    57.49  30.0  2
 7SW  Var_53    H311  C31  C32  O42   171.05  30.0  2
 7SW  Var_54    H332  C33  C32  O42    59.26  30.0  3
 7SW  Var_55    H333  C33  C32  O42   179.52  30.0  3
 7SW  Var_56    H331  C33  C32  O42   -60.59  30.0  3
 7SW  Var_57    H312  C31  C32  C34   -58.07  30.0  2
 7SW  Var_58    H311  C31  C32  C34    55.48  30.0  2
 7SW  Var_59    H332  C33  C32  C34   175.01  30.0  3
 7SW  Var_60    H333  C33  C32  C34   -64.73  30.0  3
 7SW  Var_61    H331  C33  C32  C34    55.16  30.0  3
 7SW  Var_62    H262  C26  C25  N41    56.38  30.0  1
 7SW  Var_63    H261  C26  C25  N41   -58.80  30.0  1
 7SW  Var_64    H232  C23  C24  N41  -131.52  30.0  3
 7SW  Var_65    H231  C23  C24  N41   -14.43  30.0  3
 7SW  Var_66    H232  C23  C24  O43    49.76  30.0  3
 7SW  Var_67    H231  C23  C24  O43   166.85  30.0  3
 7SW  Var_68    H252  C25  C26  C27   -59.27  30.0  3
 7SW  Var_69    H251  C25  C26  C27    58.49  30.0  3
 7SW  Var_70    H262  C26  C27  O44   122.37  30.0  3
 7SW  Var_71    H261  C26  C27  O44  -123.44  30.0  3
 7SW  Var_72    H262  C26  C27  O45   -57.61  30.0  3
 7SW  Var_73    H261  C26  C27  O45    56.58  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
 7SW  chir_01  C10  C05  C01  C09  positiv
 7SW  chir_02  C13  C12  C14  C17  negativ
 7SW  chir_03  C17  C13  C16  C20  positiv
 7SW  chir_04  C20  C22  C17  C21  positiv
 7SW  chir_05  C03  C31  C04  C02  negativ
 7SW  chir_06  C05  C04  C06  C10  negativ
 7SW  chir_07  C08  C09  C07  C14  negativ
 7SW  chir_08  C09  C10  C11  C08  negativ
 7SW  chir_09  C14  C08  C13  C15  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
 7SW  plan-1  C24   0.020
 7SW  plan-1  C23   0.020
 7SW  plan-1  N41   0.020
 7SW  plan-1  C25   0.020
 7SW  plan-1  O43   0.020
 7SW  plan-1  H411  0.020
 7SW  plan-2  C26   0.020
 7SW  plan-2  C27   0.020
 7SW  plan-2  O44   0.020
 7SW  plan-2  O45   0.020

