# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 19:48:21 2020
#   Inital geometry file: a 229 line input string
#   Ligand name: (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C)(=O)=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
 7LW  7LW  (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone  ligand  94  51  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7LW
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
 7LW  C1   C   CH2    0  -0.323  -2.9482  -0.2312   2.8145
 7LW  C2   C   CH2    0  -0.458  -2.7631   1.1912   2.3034
 7LW  C3   C   CH2    0  -0.263  -2.3887   1.2757   0.8358
 7LW  C7   C   CH1    0  -0.190   1.4911   3.4571   0.2827
 7LW  C8   C   CH2    0  -0.399   2.3399   4.6947   0.6027
 7LW  C9   C   CH2    0  -0.555   3.7053   4.3066   1.1781
 7LW  C10  C   CR6    0   0.124   4.3109   3.1193   0.4840
 7LW  C11  C   CR16   0  -0.333   5.4173   3.2549  -0.3460
 7LW  C12  C   CR16   0  -0.249   5.9947   2.1569  -0.9683
 7LW  C13  C   CR16   0  -0.255   5.4536   0.8962  -0.7686
 7LW  C14  C   CR16   0  -0.282   4.3365   0.7401   0.0378
 7LW  C15  C   CR6    0   0.291   3.7601   1.8422   0.6616
 7LW  C16  C   C      0   0.540   1.5351   2.4756   1.4428
 7LW  C19  C   CH1    0  -0.076   0.9792  -2.9498   1.8385
 7LW  C20  C   CH2    0  -0.568  -0.3883  -3.0284   2.5339
 7LW  C21  C   C      0   0.557  -1.4443  -2.0151   2.1204
 7LW  C22  C   CH2    0  -0.527   0.9044  -3.1964   0.3272
 7LW  C24  C   CR16   0  -0.310   3.3364  -3.8302   0.0651
 7LW  C27  C   CR6    0   0.019   3.6222  -2.1189  -2.0852
 7LW  C30  C   CR6    0   0.141  -4.7167   1.7016  -1.2876
 7LW  C31  C   CR16   0  -0.295  -5.5479   1.7011  -0.1689
 7LW  C32  C   CR16   0  -0.214  -6.1344   0.5304   0.2794
 7LW  C33  C   CR6    0  -0.209  -5.9103  -0.6468  -0.4210
 7LW  C34  C   CR16   0  -0.218  -5.1389  -0.6621  -1.5747
 7LW  C35  C   CR16   0  -0.281  -4.5489   0.5157  -2.0007
 7LW  S    S   S      0   1.213  -6.5949  -2.1549   0.2034
 7LW  C36  C   CH3    0  -0.788  -8.2850  -2.1292  -0.3503
 7LW  C4   C   CH1    0  -0.078  -2.4954   2.8805  -1.0537
 7LW  N1   N   NH1    0  -0.632  -2.4527   2.6635   0.3844
 7LW  C5   C   CH2    0  -0.552  -1.7851   4.1930  -1.4231
 7LW  C6   C   C      0   0.515  -0.2833   4.1588  -1.2221
 7LW  O    O   O      0  -0.506   0.4982   4.4734  -2.1133
 7LW  N2   N   NH1    0  -0.655   0.1125   3.7630  -0.0026
 7LW  O1   O   O      0  -0.447   0.6376   2.4023   2.2596
 7LW  N3   N   NT     0  -0.550   2.6452   1.6807   1.5156
 7LW  C17  C   CH2   -1  -0.483   2.5439   0.4958   2.3284
 7LW  C18  C   C      0   0.570   1.6606  -0.5527   1.6459
 7LW  O2   O   O      0  -0.455   0.9642  -0.2708   0.6896
 7LW  N4   N   NH1    0  -0.648   1.7375  -1.7672   2.2092
 7LW  O3   O   O      0  -0.498  -2.0681  -2.1794   1.0785
 7LW  N    N   NT     0  -0.438  -1.7241  -1.0028   2.9705
 7LW  C    C   CH3    0  -0.539  -0.9710  -0.7129   4.1730
 7LW  C23  C   CR6    0   0.150   2.2387  -3.0819  -0.3551
 7LW  C28  C   CR16   0  -0.272   2.4008  -2.2243  -1.4355
 7LW  C26  C   CR6    0  -0.029   4.7098  -2.8633  -1.6493
 7LW  CL1  CL  CL     0  -0.098   6.2407  -2.7337  -2.4322
 7LW  C25  C   CR16   0  -0.201   4.5613  -3.7217  -0.5694
 7LW  H1   H   HCH2   0   0.245  -3.4247  -0.1874   3.7984
 7LW  H2   H   HCH2   0   0.255  -3.6284  -0.7724   2.1572
 7LW  H3   H   HCH2   0   0.216  -3.7238   1.6976   2.4516
 7LW  H4   H   HCH2   0   0.238  -2.0325   1.7332   2.9091
 7LW  H5   H   HCH2   0   0.254  -1.3716   0.9081   0.6857
 7LW  H6   H   HCH2   0   0.218  -3.0509   0.6116   0.2719
 7LW  H7   H   HCH1   0   0.275   1.9224   2.9687  -0.5966
 7LW  H8   H   HCH2   0   0.253   2.4591   5.2672  -0.3180
 7LW  H9   H   HCH2   0   0.244   1.8069   5.3275   1.3152
 7LW  H10  H   HCH2   0   0.269   4.3843   5.1569   1.1145
 7LW  H11  H   HCH2   0   0.258   3.5970   4.0794   2.2432
 7LW  H12  H   HCR6   0   0.252   5.8441   4.2403  -0.4903
 7LW  H13  H   HCR6   0   0.256   6.8638   2.2851  -1.5998
 7LW  H14  H   HCR6   0   0.240   5.8931   0.0322  -1.2486
 7LW  H15  H   HCR6   0   0.261   3.9178  -0.2485   0.1697
 7LW  H16  H   HCH1   0   0.275   1.5526  -3.7751   2.2648
 7LW  H17  H   HCH2   0   0.275  -0.8111  -4.0052   2.2880
 7LW  H18  H   HCH2   0   0.272  -0.2213  -3.0366   3.6107
 7LW  H19  H   HCH2   0   0.262   0.5214  -4.2128   0.1975
 7LW  H20  H   HCH2   0   0.274   0.1879  -2.5328  -0.1482
 7LW  H21  H   HCR6   0   0.265   3.2432  -4.5165   0.8973
 7LW  H22  H   HCR6   0   0.263  -5.7126   2.6199   0.3806
 7LW  H23  H   HCR6   0   0.282  -6.7456   0.5420   1.1722
 7LW  H24  H   HCR6   0   0.280  -4.9788  -1.5795  -2.1247
 7LW  H25  H   HCR6   0   0.262  -3.9172   0.5030  -2.8807
 7LW  H26  H   HCH3   0   0.309  -8.7642  -3.0344   0.0220
 7LW  H27  H   HCH3   0   0.292  -8.7860  -1.2513   0.0512
 7LW  H28  H   HCH3   0   0.294  -8.3100  -2.1140  -1.4375
 7LW  H31  H   HCH1   0   0.253  -1.9549   2.0521  -1.5239
 7LW  H32  H   HNH1   0   0.347  -3.2148   3.1582   0.8343
 7LW  H34  H   HCH2   0   0.256  -1.9675   4.4302  -2.4716
 7LW  H35  H   HCH2   0   0.264  -2.2167   5.0077  -0.8327
 7LW  H36  H   HNH1   0   0.425  -0.6241   3.4034   0.6092
 7LW  H37  H   HCH2   0   0.299   3.5418   0.1039   2.5260
 7LW  H38  H   HCH2   0   0.316   2.1092   0.7420   3.2991
 7LW  H39  H   HNH1   0   0.409   2.3757  -1.8808   2.9809
 7LW  H40  H   HCH3   0   0.247   0.0770  -0.9719   4.0682
 7LW  H41  H   HCH3   0   0.255  -1.0082   0.3581   4.3648
 7LW  H42  H   HCH3   0   0.241  -1.3769  -1.2282   5.0476
 7LW  H43  H   HCR6   0   0.277   1.5671  -1.6278  -1.7796
 7LW  H44  H   HCR6   0   0.286   5.4049  -4.3080  -0.2315
 7LW  C29  C   CH2    0  -0.535  -3.9236   2.9199  -1.6440
 7LW  CL   CL  CL     0  -0.097   3.7729  -1.0459  -3.4253
 7LW  H29  H   HCH2   0   0.261  -3.8493   3.0241  -2.7288
 7LW  O4   O   OS     0  -0.669  -5.9188  -3.2773  -0.4438
 7LW  O5   O   OS     0  -0.668  -6.5928  -2.0822   1.6636
 7LW  H30  H   HCH2   0   0.254  -4.4284   3.8162  -1.2716

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
 7LW  C    N    single    1.448  0.020  1.448
 7LW  O3   C21  double    1.225  0.020  1.225
 7LW  C21  N    single    1.351  0.020  1.351
 7LW  C21  C20  single    1.521  0.020  1.521
 7LW  N    C1   single    1.455  0.020  1.455
 7LW  CL   C27  single    1.723  0.020  1.723
 7LW  O2   C18  double    1.216  0.020  1.216
 7LW  C20  C19  single    1.536  0.020  1.536
 7LW  C28  C27  aromatic  1.387  0.020  1.387
 7LW  C28  C23  aromatic  1.389  0.020  1.389
 7LW  C19  C22  single    1.533  0.020  1.533
 7LW  C19  N4   single    1.453  0.020  1.453
 7LW  C1   C2   single    1.523  0.020  1.523
 7LW  C27  C26  aromatic  1.388  0.020  1.388
 7LW  C22  C23  single    1.503  0.020  1.503
 7LW  C2   C3   single    1.517  0.020  1.517
 7LW  C18  N4   single    1.341  0.020  1.341
 7LW  C18  C17  single    1.531  0.020  1.531
 7LW  C23  C24  aromatic  1.393  0.020  1.393
 7LW  C26  CL1  single    1.724  0.020  1.724
 7LW  C26  C25  aromatic  1.387  0.020  1.387
 7LW  C3   N1   single    1.461  0.020  1.461
 7LW  C17  N3   single    1.440  0.020  1.440
 7LW  C24  C25  aromatic  1.384  0.020  1.384
 7LW  N1   C4   single    1.455  0.020  1.455
 7LW  O    C6   double    1.226  0.020  1.226
 7LW  O1   C16  double    1.216  0.020  1.216
 7LW  N3   C16  single    1.367  0.020  1.367
 7LW  N3   C15  single    1.414  0.020  1.414
 7LW  C14  C15  aromatic  1.391  0.020  1.391
 7LW  C14  C13  aromatic  1.387  0.020  1.387
 7LW  C4   C5   single    1.537  0.020  1.537
 7LW  C4   C29  single    1.546  0.020  1.546
 7LW  C16  C7   single    1.520  0.020  1.520
 7LW  C15  C10  aromatic  1.402  0.020  1.402
 7LW  C13  C12  aromatic  1.386  0.020  1.386
 7LW  C6   C5   single    1.516  0.020  1.516
 7LW  C6   N2   single    1.342  0.020  1.342
 7LW  C35  C34  aromatic  1.384  0.020  1.384
 7LW  C35  C30  aromatic  1.394  0.020  1.394
 7LW  C29  C30  single    1.497  0.020  1.497
 7LW  C34  C33  aromatic  1.388  0.020  1.388
 7LW  C7   N2   single    1.441  0.020  1.441
 7LW  C7   C8   single    1.534  0.020  1.534
 7LW  C30  C31  aromatic  1.394  0.020  1.394
 7LW  C12  C11  aromatic  1.388  0.020  1.388
 7LW  C10  C11  aromatic  1.390  0.020  1.390
 7LW  C10  C9   single    1.503  0.020  1.503
 7LW  O4   S    double    1.461  0.020  1.461
 7LW  C9   C8   single    1.532  0.020  1.532
 7LW  C33  S    single    1.770  0.020  1.770
 7LW  C33  C32  aromatic  1.388  0.020  1.388
 7LW  C31  C32  aromatic  1.384  0.020  1.384
 7LW  S    C36  single    1.779  0.020  1.779
 7LW  S    O5   double    1.462  0.020  1.462
 7LW  C1   H1   single    0.970  0.020  1.090
 7LW  C1   H2   single    0.970  0.020  1.090
 7LW  C2   H3   single    0.970  0.020  1.090
 7LW  C2   H4   single    0.970  0.020  1.090
 7LW  C3   H5   single    0.970  0.020  1.090
 7LW  C3   H6   single    0.970  0.020  1.090
 7LW  C7   H7   single    0.970  0.020  1.090
 7LW  C8   H8   single    0.970  0.020  1.090
 7LW  C8   H9   single    0.970  0.020  1.090
 7LW  C9   H10  single    0.970  0.020  1.090
 7LW  C9   H11  single    0.970  0.020  1.090
 7LW  C11  H12  single    0.930  0.020  1.080
 7LW  C12  H13  single    0.930  0.020  1.080
 7LW  C13  H14  single    0.930  0.020  1.080
 7LW  C14  H15  single    0.930  0.020  1.080
 7LW  C19  H16  single    0.970  0.020  1.090
 7LW  C20  H17  single    0.970  0.020  1.090
 7LW  C20  H18  single    0.970  0.020  1.090
 7LW  C22  H19  single    0.970  0.020  1.090
 7LW  C22  H20  single    0.970  0.020  1.090
 7LW  C24  H21  single    0.930  0.020  1.080
 7LW  C31  H22  single    0.930  0.020  1.080
 7LW  C32  H23  single    0.930  0.020  1.080
 7LW  C34  H24  single    0.930  0.020  1.080
 7LW  C35  H25  single    0.930  0.020  1.080
 7LW  C36  H26  single    0.970  0.020  1.090
 7LW  C36  H27  single    0.970  0.020  1.090
 7LW  C36  H28  single    0.970  0.020  1.090
 7LW  C29  H29  single    0.970  0.020  1.090
 7LW  C29  H30  single    0.970  0.020  1.090
 7LW  C4   H31  single    0.970  0.020  1.090
 7LW  N1   H32  single    0.890  0.020  1.040
 7LW  C5   H34  single    0.970  0.020  1.090
 7LW  C5   H35  single    0.970  0.020  1.090
 7LW  N2   H36  single    0.890  0.020  1.040
 7LW  C17  H37  single    0.970  0.020  1.090
 7LW  C17  H38  single    0.970  0.020  1.090
 7LW  N4   H39  single    0.860  0.020  1.020
 7LW  C    H40  single    0.970  0.020  1.090
 7LW  C    H41  single    0.970  0.020  1.090
 7LW  C    H42  single    0.970  0.020  1.090
 7LW  C28  H43  single    0.930  0.020  1.080
 7LW  C25  H44  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
 7LW  H2   C1   H1   106.89  3.000
 7LW  H2   C1   N    109.05  3.000
 7LW  H1   C1   N    106.93  3.000
 7LW  H2   C1   C2   109.71  3.000
 7LW  H1   C1   C2   108.51  3.000
 7LW  N    C1   C2   115.40  3.000
 7LW  H4   C2   H3   106.37  3.000
 7LW  H4   C2   C3   110.09  3.000
 7LW  H3   C2   C3   108.75  3.000
 7LW  H4   C2   C1   111.01  3.000
 7LW  H3   C2   C1   106.24  3.000
 7LW  C3   C2   C1   114.00  3.000
 7LW  H6   C3   H5   106.77  3.000
 7LW  H6   C3   N1   113.00  3.000
 7LW  H5   C3   N1   108.55  3.000
 7LW  H6   C3   C2   108.38  3.000
 7LW  H5   C3   C2   110.14  3.000
 7LW  N1   C3   C2   109.95  3.000
 7LW  H7   C7   N2   108.22  3.000
 7LW  H7   C7   C16  108.28  3.000
 7LW  N2   C7   C16  108.42  3.000
 7LW  H7   C7   C8   108.03  3.000
 7LW  N2   C7   C8   113.54  3.000
 7LW  C16  C7   C8   110.22  3.000
 7LW  H9   C8   H8   107.46  3.000
 7LW  H9   C8   C9   109.69  3.000
 7LW  H8   C8   C9   110.65  3.000
 7LW  H9   C8   C7   109.48  3.000
 7LW  H8   C8   C7   107.93  3.000
 7LW  C9   C8   C7   111.54  3.000
 7LW  H11  C9   H10  106.28  3.000
 7LW  H11  C9   C10  108.99  3.000
 7LW  H10  C9   C10  109.78  3.000
 7LW  H11  C9   C8   109.27  3.000
 7LW  H10  C9   C8   109.61  3.000
 7LW  C10  C9   C8   112.70  3.000
 7LW  C15  C10  C11  118.50  3.000
 7LW  C11  C10  C9   121.31  3.000
 7LW  C15  C10  C9   120.19  3.000
 7LW  H12  C11  C12  119.73  3.000
 7LW  H12  C11  C10  118.80  3.000
 7LW  C12  C11  C10  121.46  3.000
 7LW  H13  C12  C13  120.36  3.000
 7LW  H13  C12  C11  120.14  3.000
 7LW  C13  C12  C11  119.50  3.000
 7LW  H14  C13  C14  119.70  3.000
 7LW  H14  C13  C12  120.26  3.000
 7LW  C14  C13  C12  120.04  3.000
 7LW  H15  C14  C15  120.59  3.000
 7LW  H15  C14  C13  119.06  3.000
 7LW  C15  C14  C13  120.35  3.000
 7LW  N3   C15  C14  120.47  3.000
 7LW  C14  C15  C10  120.13  3.000
 7LW  N3   C15  C10  119.36  3.000
 7LW  N3   C16  O1   121.91  3.000
 7LW  N3   C16  C7   116.07  3.000
 7LW  O1   C16  C7   122.02  3.000
 7LW  H16  C19  N4   103.98  3.000
 7LW  H16  C19  C22  106.80  3.000
 7LW  N4   C19  C22  114.07  3.000
 7LW  H16  C19  C20  104.60  3.000
 7LW  N4   C19  C20  113.00  3.000
 7LW  C22  C19  C20  113.24  3.000
 7LW  H18  C20  H17  105.96  3.000
 7LW  H18  C20  C21  112.35  3.000
 7LW  H17  C20  C21  105.42  3.000
 7LW  H18  C20  C19  108.13  3.000
 7LW  H17  C20  C19  106.76  3.000
 7LW  C21  C20  C19  117.45  3.000
 7LW  N    C21  O3   122.00  3.000
 7LW  N    C21  C20  118.15  3.000
 7LW  O3   C21  C20  119.69  3.000
 7LW  H20  C22  H19  106.55  3.000
 7LW  H20  C22  C23  109.90  3.000
 7LW  H19  C22  C23  109.14  3.000
 7LW  H20  C22  C19  111.43  3.000
 7LW  H19  C22  C19  106.46  3.000
 7LW  C23  C22  C19  113.07  3.000
 7LW  H21  C24  C25  118.58  3.000
 7LW  H21  C24  C23  120.29  3.000
 7LW  C25  C24  C23  121.13  3.000
 7LW  C26  C27  CL   120.63  3.000
 7LW  C26  C27  C28  120.12  3.000
 7LW  CL   C27  C28  119.24  3.000
 7LW  C29  C30  C35  120.46  3.000
 7LW  C29  C30  C31  120.49  3.000
 7LW  C35  C30  C31  118.83  3.000
 7LW  H22  C31  C32  119.26  3.000
 7LW  H22  C31  C30  119.84  3.000
 7LW  C32  C31  C30  120.86  3.000
 7LW  H23  C32  C33  121.10  3.000
 7LW  H23  C32  C31  119.84  3.000
 7LW  C33  C32  C31  119.05  3.000
 7LW  S    C33  C34  119.92  3.000
 7LW  S    C33  C32  118.83  3.000
 7LW  C34  C33  C32  121.23  3.000
 7LW  H24  C34  C35  120.13  3.000
 7LW  H24  C34  C33  120.96  3.000
 7LW  C35  C34  C33  118.90  3.000
 7LW  H25  C35  C34  119.24  3.000
 7LW  H25  C35  C30  119.72  3.000
 7LW  C34  C35  C30  121.00  3.000
 7LW  C36  S    C33  104.21  3.000
 7LW  C36  S    O5   108.15  3.000
 7LW  C33  S    O5   108.02  3.000
 7LW  O5   S    O4   118.67  3.000
 7LW  C36  S    O4   108.23  3.000
 7LW  C33  S    O4   108.62  3.000
 7LW  H28  C36  H27  110.32  3.000
 7LW  H28  C36  H26  110.06  3.000
 7LW  H27  C36  H26  109.99  3.000
 7LW  H28  C36  S    109.46  3.000
 7LW  H27  C36  S    109.53  3.000
 7LW  H26  C36  S    107.42  3.000
 7LW  H31  C4   C5   108.34  3.000
 7LW  H31  C4   N1   107.28  3.000
 7LW  C5   C4   N1   110.57  3.000
 7LW  H31  C4   C29  108.14  3.000
 7LW  C5   C4   C29  108.26  3.000
 7LW  N1   C4   C29  114.10  3.000
 7LW  H32  N1   C4   110.11  3.000
 7LW  H32  N1   C3   111.06  3.000
 7LW  C4   N1   C3   116.65  3.000
 7LW  H35  C5   H34  106.91  3.000
 7LW  H35  C5   C6   109.62  3.000
 7LW  H34  C5   C6   107.34  3.000
 7LW  H35  C5   C4   108.88  3.000
 7LW  H34  C5   C4   109.85  3.000
 7LW  C6   C5   C4   114.00  3.000
 7LW  N2   C6   O    123.24  3.000
 7LW  N2   C6   C5   114.80  3.000
 7LW  O    C6   C5   121.96  3.000
 7LW  H36  N2   C6   115.79  3.000
 7LW  H36  N2   C7   119.73  3.000
 7LW  C6   N2   C7   121.66  3.000
 7LW  C17  N3   C16  116.82  3.000
 7LW  C16  N3   C15  122.81  3.000
 7LW  C17  N3   C15  119.36  3.000
 7LW  H38  C17  H37  106.52  3.000
 7LW  H38  C17  C18  108.72  3.000
 7LW  H37  C17  C18  111.26  3.000
 7LW  H38  C17  N3   110.14  3.000
 7LW  H37  C17  N3   109.49  3.000
 7LW  C18  C17  N3   110.62  3.000
 7LW  N4   C18  O2   124.96  3.000
 7LW  N4   C18  C17  113.56  3.000
 7LW  O2   C18  C17  121.47  3.000
 7LW  H39  N4   C18  117.39  3.000
 7LW  H39  N4   C19  115.73  3.000
 7LW  C18  N4   C19  126.88  3.000
 7LW  C    N    C21  124.38  3.000
 7LW  C21  N    C1   120.26  3.000
 7LW  C    N    C1   114.85  3.000
 7LW  H42  C    H41  108.06  3.000
 7LW  H42  C    H40  108.87  3.000
 7LW  H41  C    H40  106.56  3.000
 7LW  H42  C    N    112.14  3.000
 7LW  H41  C    N    108.99  3.000
 7LW  H40  C    N    111.99  3.000
 7LW  C28  C23  C24  118.31  3.000
 7LW  C24  C23  C22  121.44  3.000
 7LW  C28  C23  C22  120.25  3.000
 7LW  H43  C28  C23  119.88  3.000
 7LW  H43  C28  C27  119.19  3.000
 7LW  C23  C28  C27  120.93  3.000
 7LW  C25  C26  CL1  119.66  3.000
 7LW  C25  C26  C27  119.49  3.000
 7LW  CL1  C26  C27  120.85  3.000
 7LW  H44  C25  C26  119.68  3.000
 7LW  H44  C25  C24  120.31  3.000
 7LW  C26  C25  C24  120.01  3.000
 7LW  H30  C29  H29  106.93  3.000
 7LW  H30  C29  C4   108.49  3.000
 7LW  H29  C29  C4   108.59  3.000
 7LW  H30  C29  C30  109.96  3.000
 7LW  H29  C29  C30  110.50  3.000
 7LW  C4   C29  C30  112.20  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
 7LW  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 7LW  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 7LW  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 7LW  CONST_04  C27  C28  C23  C24     0.00   0.0  0
 7LW  CONST_05  C27  C26  C25  C24     0.00   0.0  0
 7LW  CONST_06  C33  C34  C35  C30     0.00   0.0  0
 7LW  CONST_07  C33  C32  C31  C30     0.00   0.0  0
 7LW  CONST_08  C34  C35  C30  C31     0.00   0.0  0
 7LW  CONST_09  C34  C33  C32  C31     0.00   0.0  0
 7LW  CONST_10  C35  C34  C33  C32     0.00   0.0  0
 7LW  CONST_11  C35  C30  C31  C32     0.00   0.0  0
 7LW  CONST_12  C26  C27  C28  C23     0.00   0.0  0
 7LW  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 7LW  CONST_14  C25  C26  C27  C28     0.00   0.0  0
 7LW  CONST_15  C25  C24  C23  C28     0.00   0.0  0
 7LW  CONST_17  C5   C6   N2   C7    180.00   0.0  0
 7LW  CONST_18  C17  C18  N4   C19   180.00   0.0  0
 7LW  CONST_19  C27  C28  C23  C22   180.00   0.0  0
 7LW  CONST_20  C25  C24  C23  C22   180.00   0.0  0
 7LW  CONST_21  CL1  C26  C25  C24   180.00   0.0  0
 7LW  CONST_22  S    C33  C32  C31   180.00   0.0  0
 7LW  CONST_23  C29  C30  C31  C32   180.00   0.0  0
 7LW  CONST_24  C29  C30  C35  C34   180.00   0.0  0
 7LW  CONST_25  S    C33  C34  C35   180.00   0.0  0
 7LW  CONST_26  CL   C27  C28  C23   180.00   0.0  0
 7LW  CONST_27  CL1  C26  C27  C28   180.00   0.0  0
 7LW  CONST_28  C25  C26  C27  CL    180.00   0.0  0
 7LW  CONST_29  O3   C21  N    C1      0.00   0.0  0
 7LW  CONST_30  O    C6   N2   C7      0.00   0.0  0
 7LW  CONST_31  O2   C18  N4   C19     0.00   0.0  0
 7LW  CONST_32  C    N    C21  C20     0.00   0.0  0
 7LW  CONST_33  H13  C12  C11  C10   180.00   0.0  0
 7LW  CONST_34  H14  C13  C12  C11   180.00   0.0  0
 7LW  CONST_35  H15  C14  C13  C12   180.00   0.0  0
 7LW  CONST_36  H12  C11  C12  C13   180.00   0.0  0
 7LW  CONST_37  H43  C28  C23  C24   180.00   0.0  0
 7LW  CONST_38  H44  C25  C26  C27   180.00   0.0  0
 7LW  CONST_39  H24  C34  C35  C30   180.00   0.0  0
 7LW  CONST_40  H23  C32  C31  C30   180.00   0.0  0
 7LW  CONST_41  H25  C35  C30  C31   180.00   0.0  0
 7LW  CONST_42  H22  C31  C32  C33   180.00   0.0  0
 7LW  CONST_43  H21  C24  C23  C28   180.00   0.0  0
 7LW  CONST_44  H36  N2   C6   C5      0.00   0.0  0
 7LW  CONST_45  H39  N4   C18  C17     0.00   0.0  0
 7LW  CONST_46  C    N    C21  O3    180.00   0.0  0
 7LW  Var_01    N1   C3   C2   C1    170.55  30.0  1
 7LW  Var_02    C21  N    C1   C2   -108.48  30.0  1
 7LW  Var_03    C4   N1   C3   C2   -163.19  30.0  1
 7LW  Var_04    N    C1   C2   C3     72.45  30.0  1
 7LW  Var_05    N    C21  C20  C19  -105.82  30.0  1
 7LW  Var_06    N2   C6   C5   C4    -52.53  30.0  1
 7LW  Var_07    N4   C18  C17  N3    167.39  30.0  1
 7LW  Var_08    C28  C23  C22  C19  -125.75  30.0  2
 7LW  Var_09    C4   C29  C30  C31    93.79  30.0  2
 7LW  Var_10    C34  C33  S    O4     15.11  30.0  1
 7LW  Var_11    H40  C    N    C1   -156.50  30.0  3
 7LW  Var_12    H26  C36  S    C33  -179.11  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
 7LW  chir_01  C7   C16  N2   C8   negativ
 7LW  chir_02  C19  N4   C22  C20  positiv
 7LW  chir_03  C4   N1   C5   C29  positiv
 7LW  chir_04  N3   C17  C16  C15  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
 7LW  plan-1  C30  0.020
 7LW  plan-1  C31  0.020
 7LW  plan-1  C32  0.020
 7LW  plan-1  C33  0.020
 7LW  plan-1  C34  0.020
 7LW  plan-1  C35  0.020
 7LW  plan-1  S    0.020
 7LW  plan-1  H22  0.020
 7LW  plan-1  H23  0.020
 7LW  plan-1  H24  0.020
 7LW  plan-1  H25  0.020
 7LW  plan-1  C29  0.020
 7LW  plan-2  C9   0.020
 7LW  plan-2  C10  0.020
 7LW  plan-2  C11  0.020
 7LW  plan-2  C12  0.020
 7LW  plan-2  C13  0.020
 7LW  plan-2  C14  0.020
 7LW  plan-2  C15  0.020
 7LW  plan-2  N3   0.020
 7LW  plan-2  H12  0.020
 7LW  plan-2  H13  0.020
 7LW  plan-2  H14  0.020
 7LW  plan-2  H15  0.020
 7LW  plan-3  C22  0.020
 7LW  plan-3  C24  0.020
 7LW  plan-3  C27  0.020
 7LW  plan-3  C23  0.020
 7LW  plan-3  C28  0.020
 7LW  plan-3  C26  0.020
 7LW  plan-3  CL1  0.020
 7LW  plan-3  C25  0.020
 7LW  plan-3  H21  0.020
 7LW  plan-3  H43  0.020
 7LW  plan-3  H44  0.020
 7LW  plan-3  CL   0.020
 7LW  plan-4  C7   0.020
 7LW  plan-4  C15  0.020
 7LW  plan-4  C16  0.020
 7LW  plan-4  O1   0.020
 7LW  plan-4  N3   0.020
 7LW  plan-4  C17  0.020
 7LW  plan-5  C1   0.020
 7LW  plan-5  C20  0.020
 7LW  plan-5  C21  0.020
 7LW  plan-5  O3   0.020
 7LW  plan-5  N    0.020
 7LW  plan-5  C    0.020
 7LW  plan-6  C7   0.020
 7LW  plan-6  C5   0.020
 7LW  plan-6  C6   0.020
 7LW  plan-6  O    0.020
 7LW  plan-6  N2   0.020
 7LW  plan-6  H36  0.020
 7LW  plan-7  C19  0.020
 7LW  plan-7  C17  0.020
 7LW  plan-7  C18  0.020
 7LW  plan-7  O2   0.020
 7LW  plan-7  N4   0.020
 7LW  plan-7  H39  0.020

