# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 15:15:30 2021
#   Inital geometry file: a 221 line input string
#   Ligand name: (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](O)[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(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
 L3M  L3M  (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide  ligand  96  44  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L3M
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
 L3M  O01   O  O     0  -0.483  -0.0001  -18.9010  34.9706
 L3M  C02   C  C     0   0.508  -0.3868  -18.7943  33.8158
 L3M  C03   C  CR6   0  -0.009   0.5816  -18.5116  32.7077
 L3M  C04   C  CR16  0  -0.352   0.3690  -17.4279  31.8596
 L3M  C05   C  CR6   0   0.127   1.2828  -17.1033  30.8620
 L3M  C06   C  CH2   0  -0.491   1.1508  -15.8837  29.9799
 L3M  C07   C  CH2   0  -0.460  -0.0713  -15.0036  30.2139
 L3M  C08   C  CH2   0  -0.440  -1.3627  -15.5532  29.6142
 L3M  C09   C  CH2   0  -0.508  -2.6137  -14.8381  30.1354
 L3M  C10   C  CR6   0   0.137  -2.8678  -15.1205  31.5922
 L3M  C11   C  CR16  0  -0.329  -2.6297  -14.1701  32.5794
 L3M  C12   C  CR16  0  -0.225  -2.8317  -14.4800  33.9200
 L3M  C13   C  CR16  0  -0.326  -3.2703  -15.7417  34.2903
 L3M  C14   C  CR6   0   0.184  -3.5179  -16.7110  33.3200
 L3M  C15   C  CH2   0  -0.554  -3.9555  -18.0957  33.7027
 L3M  C16   C  CH1   0  -0.062  -2.8233  -18.9581  34.2777
 L3M  C17   C  CH2   0  -0.281  -3.3065  -20.3984  34.4469
 L3M  N18   N  NH1   0  -0.616  -2.3087  -21.2401  35.0774
 L3M  C19   C  CH1   0  -0.223  -2.6506  -21.8932  36.3206
 L3M  C20   C  C     0   0.540  -3.2190  -20.8898  37.3212
 L3M  N21   N  NH1   0  -0.630  -4.3005  -21.3288  37.9820
 L3M  C22   C  CH2   0  -0.230  -4.9874  -20.5689  39.0036
 L3M  C23   C  CH1   0  -0.288  -5.7289  -21.4795  39.9775
 L3M  C24   C  CH3   0  -0.654  -6.5636  -20.6324  40.9315
 L3M  C25   C  CH3   0  -0.652  -4.7690  -22.3812  40.7464
 L3M  O26   O  O     0  -0.482  -2.7154  -19.7941  37.5203
 L3M  C27   C  CH1   0   0.053  -1.3511  -22.5181  36.8658
 L3M  O28   O  OH1   0  -0.692  -0.3324  -21.5540  36.9280
 L3M  C29   C  CH2   0  -0.442  -1.5278  -23.1769  38.2237
 L3M  C30   C  CH2   0  -0.422  -0.3330  -24.0232  38.6486
 L3M  C31   C  CH3   0  -0.663  -0.5498  -24.6805  40.0048
 L3M  N32   N  NH1   0  -0.621  -1.6629  -18.8855  33.4125
 L3M  C33   C  CR16  0  -0.386  -3.3162  -16.3812  31.9849
 L3M  C34   C  CR16  0  -0.301   2.3965  -17.9260  30.7075
 L3M  C35   C  CR6   0   0.341   2.6130  -19.0101  31.5451
 L3M  N36   N  N     0  -0.687   3.7799  -19.8049  31.3630
 L3M  C37   C  CH2   0  -0.316   4.7756  -19.8193  32.4400
 L3M  C38   C  CH2   0  -0.427   5.5832  -18.5307  32.4627
 L3M  C39   C  CH3   0  -0.661   6.4009  -18.3108  31.2001
 L3M  S40   S  S     0   1.322   3.6834  -21.0678  30.3036
 L3M  O41   O  OS    0  -0.658   2.7809  -20.6612  29.2389
 L3M  C42   C  CH3   0  -0.794   2.9148  -22.4061  31.1893
 L3M  O43   O  OS    0  -0.660   5.0418  -21.4679  29.9714
 L3M  C44   C  CR16  0  -0.329   1.7182  -19.2935  32.5697
 L3M  H041  H  HCR6  0   0.273  -0.5100  -16.8139  32.0136
 L3M  H061  H  HCH2  0   0.248   1.1786  -16.2038  28.9333
 L3M  H062  H  HCH2  0   0.259   2.0527  -15.2810  30.1193
 L3M  H072  H  HCH2  0   0.244   0.1243  -14.0219  29.7757
 L3M  H071  H  HCH2  0   0.229  -0.1935  -14.8221  31.2861
 L3M  H081  H  HCH2  0   0.237  -1.3199  -15.4533  28.5262
 L3M  H082  H  HCH2  0   0.226  -1.4561  -16.6261  29.8085
 L3M  H092  H  HCH2  0   0.238  -2.5093  -13.7612  29.9783
 L3M  H091  H  HCH2  0   0.248  -3.4768  -15.1588  29.5463
 L3M  H111  H  HCR6  0   0.246  -2.2841  -13.1816  32.3006
 L3M  H121  H  HCR6  0   0.250  -2.6466  -13.7300  34.6787
 L3M  H131  H  HCR6  0   0.243  -3.4243  -15.9750  35.3377
 L3M  H152  H  HCH2  0   0.264  -4.7517  -18.0497  34.4494
 L3M  H151  H  HCH2  0   0.249  -4.3807  -18.5991  32.8285
 L3M  H161  H  HCH1  0   0.261  -2.5232  -18.5774  35.2542
 L3M  H171  H  HCH2  0   0.232  -4.2418  -20.3875  35.0166
 L3M  H172  H  HCH2  0   0.240  -3.5688  -20.7965  33.4615
 L3M  H1    H  HNH1  0   0.361  -1.9643  -21.9312  34.4262
 L3M  H191  H  HCH1  0   0.241  -3.3799  -22.7076  36.1892
 L3M  H211  H  HNH1  0   0.397  -4.7124  -22.2040  37.6989
 L3M  H221  H  HCH2  0   0.233  -4.2564  -19.9673  39.5486
 L3M  H222  H  HCH2  0   0.237  -5.6928  -19.8705  38.5401
 L3M  H231  H  HCH1  0   0.229  -6.4140  -22.1113  39.3986
 L3M  H243  H  HCH3  0   0.233  -7.1397  -21.2630  41.6092
 L3M  H242  H  HCH3  0   0.219  -5.9251  -19.9890  41.5408
 L3M  H241  H  HCH3  0   0.229  -7.2663  -19.9934  40.3940
 L3M  H253  H  HCH3  0   0.231  -5.3124  -23.0462  41.4193
 L3M  H251  H  HCH3  0   0.231  -4.1695  -23.0035  40.0815
 L3M  H252  H  HCH3  0   0.217  -4.0800  -21.7856  41.3504
 L3M  H271  H  HCH1  0   0.198  -1.0852  -23.3119  36.1442
 L3M  H281  H  HOH1  0   0.453  -0.5260  -20.9054  36.2309
 L3M  H292  H  HCH2  0   0.222  -1.7220  -22.4124  38.9835
 L3M  H291  H  HCH2  0   0.218  -2.4182  -23.8135  38.1885
 L3M  H301  H  HCH2  0   0.213  -0.1524  -24.7940  37.8931
 L3M  H302  H  HCH2  0   0.220   0.5682  -23.4060  38.6807
 L3M  H311  H  HCH3  0   0.227   0.3024  -25.2981  40.2906
 L3M  H313  H  HCH3  0   0.217  -0.6939  -23.9331  40.7874
 L3M  H312  H  HCH3  0   0.216  -1.4341  -25.3204  39.9951
 L3M  H321  H  HNH1  0   0.400  -1.8303  -18.8669  32.4179
 L3M  H331  H  HCR6  0   0.242  -3.5114  -17.1305  31.2228
 L3M  H341  H  HCR6  0   0.259   3.1272  -17.7105  29.9371
 L3M  H371  H  HCH2  0   0.259   4.2771  -19.9726  33.4003
 L3M  H372  H  HCH2  0   0.257   5.4440  -20.6668  32.2919
 L3M  H382  H  HCH2  0   0.238   6.2409  -18.5737  33.3343
 L3M  H381  H  HCH2  0   0.227   4.9132  -17.6828  32.6298
 L3M  H391  H  HCH3  0   0.230   6.9603  -17.3770  31.2563
 L3M  H393  H  HCH3  0   0.220   7.1180  -19.1190  31.0468
 L3M  H392  H  HCH3  0   0.224   5.7656  -18.2619  30.3154
 L3M  H421  H  HCH3  0   0.292   3.5088  -22.6558  32.0660
 L3M  H422  H  HCH3  0   0.288   1.9119  -22.1104  31.4883
 L3M  H423  H  HCH3  0   0.307   2.8606  -23.2659  30.5233
 L3M  H441  H  HCR6  0   0.267   1.8934  -20.1233  33.2442

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
 L3M  C08  C07   single    1.526  0.020  1.526
 L3M  C08  C09   single    1.532  0.020  1.532
 L3M  O41  S40   double    1.454  0.020  1.454
 L3M  C06  C07   single    1.524  0.020  1.524
 L3M  C06  C05   single    1.511  0.020  1.511
 L3M  C09  C10   single    1.506  0.020  1.506
 L3M  O43  S40   double    1.455  0.020  1.455
 L3M  S40  C42   single    1.779  0.020  1.779
 L3M  S40  N36   single    1.651  0.020  1.651
 L3M  C05  C34   single    1.393  0.020  1.393
 L3M  C05  C04   aromatic  1.391  0.020  1.391
 L3M  C34  C35   aromatic  1.387  0.020  1.387
 L3M  C10  C33   aromatic  1.395  0.020  1.395
 L3M  C10  C11   single    1.391  0.020  1.391
 L3M  C04  C03   aromatic  1.392  0.020  1.392
 L3M  C35  N36   single    1.424  0.020  1.424
 L3M  C35  C44   aromatic  1.390  0.020  1.390
 L3M  C33  C14   aromatic  1.390  0.020  1.390
 L3M  N36  C37   single    1.467  0.020  1.467
 L3M  C11  C12   aromatic  1.391  0.020  1.391
 L3M  C03  C44   single    1.386  0.020  1.386
 L3M  C03  C02   single    1.499  0.020  1.499
 L3M  C14  C15   single    1.502  0.020  1.502
 L3M  C14  C13   single    1.394  0.020  1.394
 L3M  C39  C38   single    1.520  0.020  1.520
 L3M  C37  C38   single    1.521  0.020  1.521
 L3M  N32  C02   single    1.341  0.020  1.341
 L3M  N32  C16   single    1.449  0.020  1.449
 L3M  C12  C13   aromatic  1.386  0.020  1.386
 L3M  C02  O01   double    1.222  0.020  1.222
 L3M  C15  C16   single    1.535  0.020  1.535
 L3M  C16  C17   single    1.529  0.020  1.529
 L3M  C17  N18   single    1.450  0.020  1.450
 L3M  N18  C19   single    1.445  0.020  1.445
 L3M  O28  C27   single    1.404  0.020  1.404
 L3M  C19  C27   single    1.542  0.020  1.542
 L3M  C19  C20   single    1.527  0.020  1.527
 L3M  C27  C29   single    1.520  0.020  1.520
 L3M  C20  O26   double    1.222  0.020  1.222
 L3M  C20  N21   single    1.341  0.020  1.341
 L3M  C29  C30   single    1.525  0.020  1.525
 L3M  C30  C31   single    1.523  0.020  1.523
 L3M  N21  C22   single    1.447  0.020  1.447
 L3M  C22  C23   single    1.526  0.020  1.526
 L3M  C23  C25   single    1.525  0.020  1.525
 L3M  C23  C24   single    1.525  0.020  1.525
 L3M  C04  H041  single    0.930  0.020  1.080
 L3M  C06  H061  single    0.970  0.020  1.090
 L3M  C06  H062  single    0.970  0.020  1.090
 L3M  C07  H072  single    0.970  0.020  1.090
 L3M  C07  H071  single    0.970  0.020  1.090
 L3M  C08  H081  single    0.970  0.020  1.090
 L3M  C08  H082  single    0.970  0.020  1.090
 L3M  C09  H092  single    0.970  0.020  1.090
 L3M  C09  H091  single    0.970  0.020  1.090
 L3M  C11  H111  single    0.930  0.020  1.080
 L3M  C12  H121  single    0.930  0.020  1.080
 L3M  C13  H131  single    0.930  0.020  1.080
 L3M  C15  H152  single    0.970  0.020  1.090
 L3M  C15  H151  single    0.970  0.020  1.090
 L3M  C16  H161  single    0.970  0.020  1.090
 L3M  C17  H171  single    0.970  0.020  1.090
 L3M  C17  H172  single    0.970  0.020  1.090
 L3M  N18  H1    single    0.890  0.020  1.040
 L3M  C19  H191  single    0.970  0.020  1.090
 L3M  N21  H211  single    0.860  0.020  1.020
 L3M  C22  H221  single    0.970  0.020  1.090
 L3M  C22  H222  single    0.970  0.020  1.090
 L3M  C23  H231  single    0.970  0.020  1.090
 L3M  C24  H243  single    0.970  0.020  1.090
 L3M  C24  H242  single    0.970  0.020  1.090
 L3M  C24  H241  single    0.970  0.020  1.090
 L3M  C25  H253  single    0.970  0.020  1.090
 L3M  C25  H251  single    0.970  0.020  1.090
 L3M  C25  H252  single    0.970  0.020  1.090
 L3M  C27  H271  single    0.970  0.020  1.090
 L3M  O28  H281  single    0.850  0.020  0.980
 L3M  C29  H292  single    0.970  0.020  1.090
 L3M  C29  H291  single    0.970  0.020  1.090
 L3M  C30  H301  single    0.970  0.020  1.090
 L3M  C30  H302  single    0.970  0.020  1.090
 L3M  C31  H311  single    0.970  0.020  1.090
 L3M  C31  H313  single    0.970  0.020  1.090
 L3M  C31  H312  single    0.970  0.020  1.090
 L3M  N32  H321  single    0.860  0.020  1.020
 L3M  C33  H331  single    0.930  0.020  1.080
 L3M  C34  H341  single    0.930  0.020  1.080
 L3M  C37  H371  single    0.970  0.020  1.090
 L3M  C37  H372  single    0.970  0.020  1.090
 L3M  C38  H382  single    0.970  0.020  1.090
 L3M  C38  H381  single    0.970  0.020  1.090
 L3M  C39  H391  single    0.970  0.020  1.090
 L3M  C39  H393  single    0.970  0.020  1.090
 L3M  C39  H392  single    0.970  0.020  1.090
 L3M  C42  H421  single    0.970  0.020  1.090
 L3M  C42  H422  single    0.970  0.020  1.090
 L3M  C42  H423  single    0.970  0.020  1.090
 L3M  C44  H441  single    0.930  0.020  1.080

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
 L3M  N32   C02  C03   113.91  3.000
 L3M  N32   C02  O01   125.38  3.000
 L3M  C03   C02  O01   120.70  3.000
 L3M  C44   C03  C04   120.23  3.000
 L3M  C44   C03  C02   119.80  3.000
 L3M  C04   C03  C02   119.90  3.000
 L3M  H041  C04  C05   120.18  3.000
 L3M  H041  C04  C03   118.59  3.000
 L3M  C05   C04  C03   121.20  3.000
 L3M  C34   C05  C06   118.80  3.000
 L3M  C34   C05  C04   117.83  3.000
 L3M  C06   C05  C04   123.33  3.000
 L3M  H062  C06  H061  105.19  3.000
 L3M  H062  C06  C07   108.87  3.000
 L3M  H061  C06  C07   109.63  3.000
 L3M  H062  C06  C05   107.35  3.000
 L3M  H061  C06  C05   108.66  3.000
 L3M  C07   C06  C05   116.52  3.000
 L3M  H071  C07  H072  105.30  3.000
 L3M  H071  C07  C08   110.51  3.000
 L3M  H072  C07  C08   108.51  3.000
 L3M  H071  C07  C06   109.62  3.000
 L3M  H072  C07  C06   108.28  3.000
 L3M  C08   C07  C06   114.22  3.000
 L3M  H082  C08  H081  105.64  3.000
 L3M  H082  C08  C09   109.11  3.000
 L3M  H081  C08  C09   109.13  3.000
 L3M  H082  C08  C07   110.82  3.000
 L3M  H081  C08  C07   108.97  3.000
 L3M  C09   C08  C07   112.90  3.000
 L3M  H091  C09  H092  106.67  3.000
 L3M  H091  C09  C10   109.46  3.000
 L3M  H092  C09  C10   109.87  3.000
 L3M  H091  C09  C08   108.93  3.000
 L3M  H092  C09  C08   109.44  3.000
 L3M  C10   C09  C08   112.30  3.000
 L3M  C33   C10  C11   118.22  3.000
 L3M  C11   C10  C09   121.99  3.000
 L3M  C33   C10  C09   119.76  3.000
 L3M  H111  C11  C12   119.84  3.000
 L3M  H111  C11  C10   119.69  3.000
 L3M  C12   C11  C10   120.47  3.000
 L3M  H121  C12  C13   119.83  3.000
 L3M  H121  C12  C11   119.76  3.000
 L3M  C13   C12  C11   120.42  3.000
 L3M  H131  C13  C14   119.85  3.000
 L3M  H131  C13  C12   119.93  3.000
 L3M  C14   C13  C12   120.22  3.000
 L3M  C33   C14  C15   120.39  3.000
 L3M  C15   C14  C13   121.04  3.000
 L3M  C33   C14  C13   118.55  3.000
 L3M  H151  C15  H152  106.39  3.000
 L3M  H151  C15  C16   109.10  3.000
 L3M  H152  C15  C16   107.77  3.000
 L3M  H151  C15  C14   109.49  3.000
 L3M  H152  C15  C14   110.35  3.000
 L3M  C16   C15  C14   113.48  3.000
 L3M  H161  C16  N32   107.27  3.000
 L3M  H161  C16  C17   108.47  3.000
 L3M  N32   C16  C17   111.49  3.000
 L3M  H161  C16  C15   110.02  3.000
 L3M  C17   C16  C15   109.73  3.000
 L3M  N32   C16  C15   109.81  3.000
 L3M  H172  C17  H171  105.51  3.000
 L3M  H172  C17  N18   110.20  3.000
 L3M  H171  C17  N18   111.55  3.000
 L3M  H172  C17  C16   108.59  3.000
 L3M  H171  C17  C16   108.55  3.000
 L3M  N18   C17  C16   112.18  3.000
 L3M  H1    N18  C19   109.02  3.000
 L3M  H1    N18  C17   110.58  3.000
 L3M  C19   N18  C17   118.27  3.000
 L3M  H191  C19  C27   107.50  3.000
 L3M  H191  C19  C20   108.52  3.000
 L3M  C27   C19  C20   110.39  3.000
 L3M  H191  C19  N18   112.85  3.000
 L3M  C20   C19  N18   110.78  3.000
 L3M  C27   C19  N18   106.74  3.000
 L3M  O26   C20  N21   123.05  3.000
 L3M  N21   C20  C19   114.08  3.000
 L3M  O26   C20  C19   122.85  3.000
 L3M  H211  N21  C22   117.41  3.000
 L3M  H211  N21  C20   118.38  3.000
 L3M  C22   N21  C20   123.98  3.000
 L3M  H222  C22  H221  106.91  3.000
 L3M  H222  C22  C23   109.74  3.000
 L3M  H221  C22  C23   109.60  3.000
 L3M  H222  C22  N21   109.99  3.000
 L3M  H221  C22  N21   108.89  3.000
 L3M  C23   C22  N21   111.59  3.000
 L3M  H231  C23  C25   108.58  3.000
 L3M  H231  C23  C24   107.96  3.000
 L3M  C25   C23  C24   110.95  3.000
 L3M  H231  C23  C22   108.08  3.000
 L3M  C24   C23  C22   109.50  3.000
 L3M  C25   C23  C22   111.64  3.000
 L3M  H241  C24  H242  107.83  3.000
 L3M  H241  C24  H243  107.74  3.000
 L3M  H242  C24  H243  107.63  3.000
 L3M  H241  C24  C23   111.70  3.000
 L3M  H242  C24  C23   110.87  3.000
 L3M  H243  C24  C23   110.90  3.000
 L3M  H252  C25  H251  107.55  3.000
 L3M  H252  C25  H253  107.78  3.000
 L3M  H251  C25  H253  107.58  3.000
 L3M  H252  C25  C23   110.69  3.000
 L3M  H251  C25  C23   112.09  3.000
 L3M  H253  C25  C23   110.97  3.000
 L3M  H271  C27  C29   107.46  3.000
 L3M  H271  C27  O28   110.34  3.000
 L3M  C29   C27  O28   110.03  3.000
 L3M  H271  C27  C19   105.25  3.000
 L3M  C29   C27  C19   113.19  3.000
 L3M  O28   C27  C19   110.42  3.000
 L3M  H281  O28  C27   106.38  3.000
 L3M  H291  C29  H292  106.50  3.000
 L3M  H291  C29  C30   108.87  3.000
 L3M  H292  C29  C30   109.46  3.000
 L3M  H291  C29  C27   108.53  3.000
 L3M  H292  C29  C27   109.75  3.000
 L3M  C30   C29  C27   113.49  3.000
 L3M  H302  C30  H301  106.38  3.000
 L3M  H302  C30  C31   109.58  3.000
 L3M  H301  C30  C31   109.53  3.000
 L3M  H302  C30  C29   109.93  3.000
 L3M  H301  C30  C29   109.14  3.000
 L3M  C31   C30  C29   112.10  3.000
 L3M  H312  C31  H313  107.50  3.000
 L3M  H312  C31  H311  107.66  3.000
 L3M  H313  C31  H311  107.64  3.000
 L3M  H312  C31  C30   111.13  3.000
 L3M  H313  C31  C30   111.21  3.000
 L3M  H311  C31  C30   111.51  3.000
 L3M  H321  N32  C16   117.17  3.000
 L3M  H321  N32  C02   116.94  3.000
 L3M  C16   N32  C02   125.85  3.000
 L3M  H331  C33  C14   118.95  3.000
 L3M  H331  C33  C10   118.93  3.000
 L3M  C14   C33  C10   122.12  3.000
 L3M  H341  C34  C35   118.65  3.000
 L3M  H341  C34  C05   120.04  3.000
 L3M  C35   C34  C05   121.29  3.000
 L3M  C44   C35  N36   120.55  3.000
 L3M  C44   C35  C34   120.28  3.000
 L3M  N36   C35  C34   119.15  3.000
 L3M  S40   N36  C37   120.22  3.000
 L3M  C37   N36  C35   117.90  3.000
 L3M  S40   N36  C35   117.47  3.000
 L3M  H372  C37  H371  106.87  3.000
 L3M  H372  C37  C38   109.59  3.000
 L3M  H371  C37  C38   110.37  3.000
 L3M  H372  C37  N36   108.91  3.000
 L3M  H371  C37  N36   109.69  3.000
 L3M  C38   C37  N36   111.29  3.000
 L3M  H381  C38  H382  106.11  3.000
 L3M  H381  C38  C39   110.14  3.000
 L3M  H382  C38  C39   110.15  3.000
 L3M  H381  C38  C37   109.50  3.000
 L3M  H382  C38  C37   107.34  3.000
 L3M  C39   C38  C37   113.31  3.000
 L3M  H392  C39  H393  107.59  3.000
 L3M  H392  C39  H391  107.61  3.000
 L3M  H393  C39  H391  107.72  3.000
 L3M  H392  C39  C38   111.54  3.000
 L3M  H393  C39  C38   111.28  3.000
 L3M  H391  C39  C38   110.92  3.000
 L3M  O43   S40  C42   108.07  3.000
 L3M  C42   S40  O41   107.87  3.000
 L3M  O43   S40  O41   119.30  3.000
 L3M  C42   S40  N36   106.32  3.000
 L3M  O43   S40  N36   107.60  3.000
 L3M  O41   S40  N36   106.99  3.000
 L3M  H423  C42  H422  109.69  3.000
 L3M  H423  C42  H421  109.81  3.000
 L3M  H422  C42  H421  110.14  3.000
 L3M  H423  C42  S40   108.11  3.000
 L3M  H422  C42  S40   109.31  3.000
 L3M  H421  C42  S40   109.75  3.000
 L3M  H441  C44  C35   120.74  3.000
 L3M  H441  C44  C03   120.16  3.000
 L3M  C35   C44  C03   119.10  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
 L3M  CONST_01  C34   C05  C04  C03     0.00   0.0  0
 L3M  CONST_02  C34   C35  C44  C03     0.00   0.0  0
 L3M  CONST_03  C35   C34  C05  C04     0.00   0.0  0
 L3M  CONST_04  C35   C44  C03  C04     0.00   0.0  0
 L3M  CONST_05  C44   C35  C34  C05     0.00   0.0  0
 L3M  CONST_06  C44   C03  C04  C05     0.00   0.0  0
 L3M  CONST_07  C13   C14  C33  C10     0.00   0.0  0
 L3M  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 L3M  CONST_09  C14   C33  C10  C11     0.00   0.0  0
 L3M  CONST_10  C14   C13  C12  C11     0.00   0.0  0
 L3M  CONST_11  C33   C10  C11  C12     0.00   0.0  0
 L3M  CONST_12  C33   C14  C13  C12     0.00   0.0  0
 L3M  CONST_13  C16   N32  C02  C03   180.00   0.0  0
 L3M  CONST_14  N36   C35  C44  C03   180.00   0.0  0
 L3M  CONST_15  N36   C35  C34  C05   180.00   0.0  0
 L3M  CONST_16  C16   N32  C02  O01     0.00   0.0  0
 L3M  CONST_17  H041  C04  C03  C02     0.00   0.0  0
 L3M  CONST_18  H441  C44  C03  C02     0.00   0.0  0
 L3M  CONST_19  H341  C34  C05  C04   180.00   0.0  0
 L3M  CONST_20  H331  C33  C10  C09     0.00   0.0  0
 L3M  CONST_21  H111  C11  C10  C09     0.00   0.0  0
 L3M  CONST_22  H121  C12  C11  C10   180.00   0.0  0
 L3M  CONST_23  H131  C13  C12  C11   180.00   0.0  0
 L3M  CONST_24  H321  N32  C02  C03     0.00   0.0  0
 L3M  CONST_29  C22   N21  C20  C19   180.00   0.0  0
 L3M  CONST_30  O26   C20  N21  C22     0.00   0.0  0
 L3M  CONST_31  H211  N21  C20  C19     0.00   0.0  0
 L3M  Var_01    C07   C06  C05  C04    -0.98  30.0  1
 L3M  Var_02    N32   C02  C03  C04    52.95  30.0  1
 L3M  Var_03    C08   C07  C06  C05   -77.94  30.0  1
 L3M  Var_04    C09   C08  C07  C06   166.45  30.0  1
 L3M  Var_05    C10   C09  C08  C07   -68.13  30.0  1
 L3M  Var_06    C33   C10  C09  C08   -71.72  30.0  1
 L3M  Var_07    C16   C15  C14  C13   -74.76  30.0  1
 L3M  Var_08    C19   N18  C17  C16   120.74  30.0  3
 L3M  Var_09    O41   S40  N36  C35    33.68  30.0  1
 L3M  Var_10    C38   C37  N36  C35   -75.25  30.0  3
 L3M  Var_11    C23   C22  N21  C20  -154.52  30.0  3
 L3M  Var_12    C25   C23  C22  N21    63.24  30.0  3
 L3M  Var_13    C31   C30  C29  C27  -179.35  30.0  3
 L3M  Var_14    C39   C38  C37  N36   -62.90  30.0  3
 L3M  Var_15    H253  C25  C23  C22  -178.45  30.0  3
 L3M  Var_16    H243  C24  C23  C22   177.40  30.0  3
 L3M  Var_17    H311  C31  C30  C29   178.93  30.0  3
 L3M  Var_18    H421  C42  S40  N36   -58.77  30.0  3
 L3M  Var_19    H391  C39  C38  C37   179.81  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
 L3M  chir_01  C16  N32  C15  C17  negativ
 L3M  chir_02  C19  N18  C27  C20  negativ
 L3M  chir_03  C27  O28  C19  C29  positiv

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
 L3M  plan-1  C02   0.020
 L3M  plan-1  C03   0.020
 L3M  plan-1  C04   0.020
 L3M  plan-1  C05   0.020
 L3M  plan-1  C06   0.020
 L3M  plan-1  C34   0.020
 L3M  plan-1  C35   0.020
 L3M  plan-1  N36   0.020
 L3M  plan-1  C44   0.020
 L3M  plan-1  H041  0.020
 L3M  plan-1  H341  0.020
 L3M  plan-1  H441  0.020
 L3M  plan-2  C09   0.020
 L3M  plan-2  C10   0.020
 L3M  plan-2  C11   0.020
 L3M  plan-2  C12   0.020
 L3M  plan-2  C13   0.020
 L3M  plan-2  C14   0.020
 L3M  plan-2  C15   0.020
 L3M  plan-2  C33   0.020
 L3M  plan-2  H111  0.020
 L3M  plan-2  H121  0.020
 L3M  plan-2  H131  0.020
 L3M  plan-2  H331  0.020
 L3M  plan-3  O01   0.020
 L3M  plan-3  C02   0.020
 L3M  plan-3  C03   0.020
 L3M  plan-3  C16   0.020
 L3M  plan-3  N32   0.020
 L3M  plan-3  H321  0.020
 L3M  plan-4  C19   0.020
 L3M  plan-4  C20   0.020
 L3M  plan-4  N21   0.020
 L3M  plan-4  C22   0.020
 L3M  plan-4  O26   0.020
 L3M  plan-4  H211  0.020
 L3M  plan-5  C35   0.020
 L3M  plan-5  N36   0.020
 L3M  plan-5  C37   0.020
 L3M  plan-5  S40   0.020

