# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 12:35:55 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: [3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
#
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
 7CW  7CW  '[3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate'  ligand  93  43  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7CW
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
 7CW  C1   C   CH3   0  -0.671   -3.0694   2.2360   2.3050
 7CW  C2   C   CH1   0  -0.234   -2.7353   0.8363   1.7932
 7CW  C3   C   CH2   0  -0.425   -1.3294   0.8464   1.1711
 7CW  C4   C   CH2   0  -0.565   -0.2091   0.8836   2.2150
 7CW  C5   C   C     0   0.526    1.1432   1.0264   1.5533
 7CW  O1   O   O     0  -0.501    1.6244   2.1183   1.2807
 7CW  N1   N   NH1   0  -0.624    1.7464  -0.1345   1.2365
 7CW  C6   C   CH2   0  -0.294    3.0358  -0.2216   0.5961
 7CW  C7   C   CH2   0  -0.295    4.1771  -0.2227   1.6141
 7CW  N2   N   NH1   0  -0.660    5.4675  -0.4140   0.9979
 7CW  C8   C   C     0   0.763    6.1857   0.6005   0.4899
 7CW  O2   O   O     0  -0.516    5.8777   1.7738   0.5340
 7CW  O3   O   O2    0  -0.484    7.3162   0.1471  -0.0724
 7CW  C9   C   CH2   0  -0.227    8.2203   1.1232  -0.5845
 7CW  C10  C   CR6   0   0.062    9.4795   0.4002  -0.9631
 7CW  C11  C   CR16  0  -0.257    9.9339   0.4280  -2.2739
 7CW  C12  C   CR6   0  -0.026   11.1088  -0.2328  -2.6014
 7CW  CL1  CL  CL    0  -0.110   11.6733  -0.1957  -4.2357
 7CW  C13  C   CR16  0  -0.183   11.8395  -0.9294  -1.6553
 7CW  C14  C   CR6   0  -0.027   11.3630  -0.9456  -0.3520
 7CW  CL2  CL  CL    0  -0.111   12.2582  -1.8075   0.8513
 7CW  C15  C   CR16  0  -0.233   10.1990  -0.2916   0.0074
 7CW  C16  C   CH1   0  -0.168   -3.7503   0.2772   0.7858
 7CW  C17  C   CH2   0  -0.451   -3.4273  -1.1878   0.3974
 7CW  C18  C   CH2   0  -0.424   -4.7689  -1.8987   0.1402
 7CW  C19  C   CH1   0  -0.174   -5.7872  -0.7604   0.1201
 7CW  C20  C   CH1   0  -0.254   -7.2859  -1.0492   0.2500
 7CW  C21  C   CH1   0   0.101   -7.7813  -2.0671  -0.7771
 7CW  O4   O   OH1   0  -0.669   -7.2029  -3.3285  -0.4916
 7CW  C22  C   CH2   0  -0.473   -9.3013  -2.1955  -0.7811
 7CW  C23  C   CH1   0  -0.227  -10.0245  -0.8651  -0.9480
 7CW  C24  C   CH2   0  -0.452   -9.8712  -0.3182  -2.3727
 7CW  C25  C   CH1   0   0.086  -10.5958   1.0020  -2.5587
 7CW  O5   O   OH1   0  -0.680  -10.3907   1.4318  -3.8908
 7CW  C26  C   CH2   0  -0.475  -10.1113   2.0171  -1.5331
 7CW  C27  C   CH2   0  -0.434  -10.3142   1.4664  -0.1284
 7CW  C28  C   CT    0  -0.052   -9.5817   0.1401   0.1382
 7CW  C29  C   CH3   0  -0.672  -10.0437  -0.3508   1.5160
 7CW  C30  C   CH1   0  -0.204   -8.0401   0.2948   0.0848
 7CW  C31  C   CH2   0  -0.436   -7.5164   1.3469   1.0658
 7CW  C32  C   CH2   0  -0.405   -6.0036   1.5407   1.0087
 7CW  C33  C   CT    0  -0.059   -5.2475   0.2263   1.1785
 7CW  C34  C   CH3   0  -0.686   -5.4111  -0.3211   2.5993
 7CW  H1   H   HCH3  0   0.230   -2.2628   2.6332   2.9237
 7CW  H2   H   HCH3  0   0.216   -3.2181   2.9331   1.4772
 7CW  H3   H   HCH3  0   0.231   -3.9681   2.2534   2.9193
 7CW  H4   H   HCH1  0   0.211   -2.7131   0.1532   2.6524
 7CW  H5   H   HCH2  0   0.247   -1.1804  -0.0353   0.5448
 7CW  H6   H   HCH2  0   0.227   -1.2424   1.7103   0.5034
 7CW  H7   H   HCH2  0   0.255   -0.3383   1.7284   2.8925
 7CW  H8   H   HCH2  0   0.247   -0.2530  -0.0260   2.8197
 7CW  H9   H   HNH1  0   0.402    1.3151  -0.9953   1.5298
 7CW  H10  H   HCH2  0   0.253    3.0637  -1.1411   0.0104
 7CW  H11  H   HCH2  0   0.248    3.1555   0.6122  -0.0953
 7CW  H12  H   HCH2  0   0.251    4.1740   0.7119   2.1748
 7CW  H13  H   HCH2  0   0.256    4.0293  -1.0307   2.3306
 7CW  H14  H   HNH1  0   0.404    5.7967  -1.3565   0.8641
 7CW  H15  H   HCH2  0   0.257    7.7931   1.6282  -1.4532
 7CW  H16  H   HCH2  0   0.258    8.4334   1.8805   0.1732
 7CW  H17  H   HCR6  0   0.287    9.3789   0.9618  -3.0339
 7CW  H18  H   HCR6  0   0.304   12.7530  -1.4422  -1.9217
 7CW  H19  H   HCR6  0   0.284    9.8577  -0.3140   1.0340
 7CW  H20  H   HCH1  0   0.205   -3.6944   0.8996  -0.1189
 7CW  H21  H   HCH2  0   0.227   -2.7838  -1.2274  -0.4827
 7CW  H22  H   HCH2  0   0.216   -2.8722  -1.6799   1.2014
 7CW  H23  H   HCH2  0   0.222   -4.7603  -2.4653  -0.7894
 7CW  H24  H   HCH2  0   0.210   -4.9894  -2.6129   0.9357
 7CW  H25  H   HCH1  0   0.201   -5.6655  -0.2527  -0.8509
 7CW  H26  H   HCH1  0   0.210   -7.4954  -1.4538   1.2485
 7CW  H27  H   HCH1  0   0.179   -7.4493  -1.7213  -1.7691
 7CW  H28  H   HOH1  0   0.443   -7.5019  -3.9467  -1.1661
 7CW  H29  H   HCH2  0   0.227   -9.6013  -2.8816  -1.5818
 7CW  H30  H   HCH2  0   0.229   -9.6084  -2.6684   0.1560
 7CW  H31  H   HCH1  0   0.219  -11.0967  -1.0489  -0.7942
 7CW  H32  H   HCH2  0   0.218   -8.8173  -0.1797  -2.6339
 7CW  H33  H   HCH2  0   0.233  -10.2673  -1.0590  -3.0746
 7CW  H34  H   HCH1  0   0.181  -11.6697   0.8303  -2.3754
 7CW  H35  H   HOH1  0   0.445  -10.8708   2.2566  -4.0140
 7CW  H36  H   HCH2  0   0.218   -9.0562   2.2485  -1.7152
 7CW  H37  H   HCH2  0   0.231  -10.6646   2.9554  -1.6437
 7CW  H38  H   HCH2  0   0.232  -10.0473   2.2167   0.6193
 7CW  H39  H   HCH2  0   0.220  -11.3863   1.2833   0.0165
 7CW  H40  H   HCH3  0   0.226  -11.1084  -0.5935   1.4914
 7CW  H41  H   HCH3  0   0.231   -9.5148  -1.2402   1.8550
 7CW  H42  H   HCH3  0   0.229   -9.9068   0.4193   2.2769
 7CW  H43  H   HCH1  0   0.212   -7.7848   0.6606  -0.9194
 7CW  H44  H   HCH2  0   0.230   -7.9851   2.3094   0.8489
 7CW  H45  H   HCH2  0   0.218   -7.8184   1.0880   2.0847
 7CW  H46  H   HCH2  0   0.207   -5.7323   1.9729   0.0385
 7CW  H47  H   HCH2  0   0.224   -5.7167   2.2752   1.7632
 7CW  H48  H   HCH3  0   0.233   -6.4532  -0.5230   2.8458
 7CW  H49  H   HCH3  0   0.230   -4.8620  -1.2523   2.7498
 7CW  H50  H   HCH3  0   0.230   -5.0437   0.3926   3.3386

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
 7CW  CL2  C14  single    1.730  0.020  1.730
 7CW  C13  C14  aromatic  1.388  0.020  1.388
 7CW  C13  C12  aromatic  1.384  0.020  1.384
 7CW  CL1  C12  single    1.729  0.020  1.729
 7CW  C14  C15  aromatic  1.383  0.020  1.383
 7CW  C12  C11  aromatic  1.387  0.020  1.387
 7CW  C26  C27  single    1.522  0.020  1.522
 7CW  C26  C25  single    1.522  0.020  1.522
 7CW  O5   C25  single    1.415  0.020  1.415
 7CW  C27  C28  single    1.538  0.020  1.538
 7CW  C25  C24  single    1.517  0.020  1.517
 7CW  C15  C10  aromatic  1.392  0.020  1.392
 7CW  C11  C10  aromatic  1.388  0.020  1.388
 7CW  C10  C9   single    1.501  0.020  1.501
 7CW  C28  C29  single    1.534  0.020  1.534
 7CW  C28  C23  single    1.545  0.020  1.545
 7CW  C28  C30  single    1.550  0.020  1.550
 7CW  C24  C23  single    1.534  0.020  1.534
 7CW  C31  C30  single    1.531  0.020  1.531
 7CW  C31  C32  single    1.526  0.020  1.526
 7CW  C23  C22  single    1.523  0.020  1.523
 7CW  C30  C20  single    1.550  0.020  1.550
 7CW  C32  C33  single    1.526  0.020  1.526
 7CW  C9   O3   single    1.426  0.020  1.426
 7CW  O3   C8   single    1.342  0.020  1.342
 7CW  C22  C21  single    1.525  0.020  1.525
 7CW  C1   C2   single    1.527  0.020  1.527
 7CW  C20  C21  single    1.529  0.020  1.529
 7CW  C20  C19  single    1.532  0.020  1.532
 7CW  C33  C34  single    1.531  0.020  1.531
 7CW  C33  C19  single    1.544  0.020  1.544
 7CW  C33  C16  single    1.549  0.020  1.549
 7CW  C21  O4   single    1.417  0.020  1.417
 7CW  C8   N2   single    1.343  0.020  1.343
 7CW  C8   O2   double    1.214  0.020  1.214
 7CW  C19  C18  single    1.527  0.020  1.527
 7CW  N2   C7   single    1.443  0.020  1.443
 7CW  C16  C2   single    1.535  0.020  1.535
 7CW  C16  C17  single    1.550  0.020  1.550
 7CW  C2   C3   single    1.537  0.020  1.537
 7CW  O1   C5   double    1.224  0.020  1.224
 7CW  C3   C4   single    1.532  0.020  1.532
 7CW  C5   N1   single    1.346  0.020  1.346
 7CW  C5   C4   single    1.512  0.020  1.512
 7CW  C6   C7   single    1.529  0.020  1.529
 7CW  C6   N1   single    1.442  0.020  1.442
 7CW  C18  C17  single    1.540  0.020  1.540
 7CW  C1   H1   single    0.970  0.020  1.090
 7CW  C1   H2   single    0.970  0.020  1.090
 7CW  C1   H3   single    0.970  0.020  1.090
 7CW  C2   H4   single    0.970  0.020  1.090
 7CW  C3   H5   single    0.970  0.020  1.090
 7CW  C3   H6   single    0.970  0.020  1.090
 7CW  C4   H7   single    0.970  0.020  1.090
 7CW  C4   H8   single    0.970  0.020  1.090
 7CW  N1   H9   single    0.860  0.020  1.020
 7CW  C6   H10  single    0.970  0.020  1.090
 7CW  C6   H11  single    0.970  0.020  1.090
 7CW  C7   H12  single    0.970  0.020  1.090
 7CW  C7   H13  single    0.970  0.020  1.090
 7CW  N2   H14  single    0.860  0.020  1.020
 7CW  C9   H15  single    0.970  0.020  1.090
 7CW  C9   H16  single    0.970  0.020  1.090
 7CW  C11  H17  single    0.930  0.020  1.080
 7CW  C13  H18  single    0.930  0.020  1.080
 7CW  C15  H19  single    0.930  0.020  1.080
 7CW  C16  H20  single    0.970  0.020  1.090
 7CW  C17  H21  single    0.970  0.020  1.090
 7CW  C17  H22  single    0.970  0.020  1.090
 7CW  C18  H23  single    0.970  0.020  1.090
 7CW  C18  H24  single    0.970  0.020  1.090
 7CW  C19  H25  single    0.970  0.020  1.090
 7CW  C20  H26  single    0.970  0.020  1.090
 7CW  C21  H27  single    0.970  0.020  1.090
 7CW  O4   H28  single    0.850  0.020  0.980
 7CW  C22  H29  single    0.970  0.020  1.090
 7CW  C22  H30  single    0.970  0.020  1.090
 7CW  C23  H31  single    0.970  0.020  1.090
 7CW  C24  H32  single    0.970  0.020  1.090
 7CW  C24  H33  single    0.970  0.020  1.090
 7CW  C25  H34  single    0.970  0.020  1.090
 7CW  O5   H35  single    0.850  0.020  0.980
 7CW  C26  H36  single    0.970  0.020  1.090
 7CW  C26  H37  single    0.970  0.020  1.090
 7CW  C27  H38  single    0.970  0.020  1.090
 7CW  C27  H39  single    0.970  0.020  1.090
 7CW  C29  H40  single    0.970  0.020  1.090
 7CW  C29  H41  single    0.970  0.020  1.090
 7CW  C29  H42  single    0.970  0.020  1.090
 7CW  C30  H43  single    0.970  0.020  1.090
 7CW  C31  H44  single    0.970  0.020  1.090
 7CW  C31  H45  single    0.970  0.020  1.090
 7CW  C32  H46  single    0.970  0.020  1.090
 7CW  C32  H47  single    0.970  0.020  1.090
 7CW  C34  H48  single    0.970  0.020  1.090
 7CW  C34  H49  single    0.970  0.020  1.090
 7CW  C34  H50  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
 7CW  H3   C1   H2   107.75  3.000
 7CW  H3   C1   H1   106.52  3.000
 7CW  H2   C1   H1   107.33  3.000
 7CW  H3   C1   C2   112.60  3.000
 7CW  H2   C1   C2   111.15  3.000
 7CW  H1   C1   C2   111.22  3.000
 7CW  H4   C2   C16  107.47  3.000
 7CW  H4   C2   C3   107.59  3.000
 7CW  C16  C2   C3   109.96  3.000
 7CW  H4   C2   C1   108.20  3.000
 7CW  C3   C2   C1   109.24  3.000
 7CW  C16  C2   C1   114.14  3.000
 7CW  H6   C3   H5   106.05  3.000
 7CW  H6   C3   C4   109.77  3.000
 7CW  H5   C3   C4   108.10  3.000
 7CW  H6   C3   C2   108.94  3.000
 7CW  H5   C3   C2   110.59  3.000
 7CW  C4   C3   C2   113.15  3.000
 7CW  H8   C4   H7   107.23  3.000
 7CW  H8   C4   C5   110.88  3.000
 7CW  H7   C4   C5   107.73  3.000
 7CW  H8   C4   C3   109.11  3.000
 7CW  H7   C4   C3   110.83  3.000
 7CW  C5   C4   C3   110.98  3.000
 7CW  N1   C5   O1   122.73  3.000
 7CW  N1   C5   C4   114.98  3.000
 7CW  O1   C5   C4   122.23  3.000
 7CW  H9   N1   C6   117.44  3.000
 7CW  H9   N1   C5   118.49  3.000
 7CW  C6   N1   C5   123.87  3.000
 7CW  H11  C6   H10  107.55  3.000
 7CW  H11  C6   C7   109.93  3.000
 7CW  H10  C6   C7   109.74  3.000
 7CW  H11  C6   N1   109.49  3.000
 7CW  H10  C6   N1   108.20  3.000
 7CW  C7   C6   N1   111.82  3.000
 7CW  H13  C7   H12  107.28  3.000
 7CW  H13  C7   N2   107.68  3.000
 7CW  H12  C7   N2   109.63  3.000
 7CW  H13  C7   C6   109.69  3.000
 7CW  H12  C7   C6   109.86  3.000
 7CW  N2   C7   C6   112.54  3.000
 7CW  H14  N2   C8   118.81  3.000
 7CW  H14  N2   C7   118.24  3.000
 7CW  C8   N2   C7   122.67  3.000
 7CW  O3   C8   O2   123.76  3.000
 7CW  O2   C8   N2   125.51  3.000
 7CW  O3   C8   N2   110.73  3.000
 7CW  C9   O3   C8   116.98  3.000
 7CW  H16  C9   H15  107.91  3.000
 7CW  H16  C9   C10  110.20  3.000
 7CW  H15  C9   C10  110.52  3.000
 7CW  H16  C9   O3   110.44  3.000
 7CW  H15  C9   O3   110.75  3.000
 7CW  C10  C9   O3   107.04  3.000
 7CW  C15  C10  C11  119.95  3.000
 7CW  C11  C10  C9   120.23  3.000
 7CW  C15  C10  C9   119.81  3.000
 7CW  H17  C11  C12  120.24  3.000
 7CW  H17  C11  C10  120.36  3.000
 7CW  C12  C11  C10  119.40  3.000
 7CW  C13  C12  CL1  118.99  3.000
 7CW  CL1  C12  C11  119.30  3.000
 7CW  C13  C12  C11  121.71  3.000
 7CW  H18  C13  C14  121.07  3.000
 7CW  H18  C13  C12  121.10  3.000
 7CW  C14  C13  C12  117.82  3.000
 7CW  C15  C14  CL2  119.38  3.000
 7CW  C15  C14  C13  121.85  3.000
 7CW  CL2  C14  C13  118.77  3.000
 7CW  H19  C15  C14  120.15  3.000
 7CW  H19  C15  C10  120.58  3.000
 7CW  C14  C15  C10  119.27  3.000
 7CW  H20  C16  C33  106.04  3.000
 7CW  H20  C16  C17  108.56  3.000
 7CW  C33  C16  C17  103.54  3.000
 7CW  H20  C16  C2   107.46  3.000
 7CW  C17  C16  C2   111.77  3.000
 7CW  C33  C16  C2   118.99  3.000
 7CW  H22  C17  H21  106.10  3.000
 7CW  H22  C17  C18  110.92  3.000
 7CW  H21  C17  C18  111.25  3.000
 7CW  H22  C17  C16  110.29  3.000
 7CW  H21  C17  C16  111.07  3.000
 7CW  C18  C17  C16  107.25  3.000
 7CW  H24  C18  H23  106.45  3.000
 7CW  H24  C18  C19  111.26  3.000
 7CW  H23  C18  C19  112.45  3.000
 7CW  H24  C18  C17  110.87  3.000
 7CW  H23  C18  C17  112.09  3.000
 7CW  C19  C18  C17  103.83  3.000
 7CW  H25  C19  C33  105.71  3.000
 7CW  H25  C19  C20  105.64  3.000
 7CW  C33  C19  C20  113.84  3.000
 7CW  H25  C19  C18  106.33  3.000
 7CW  C33  C19  C18  103.54  3.000
 7CW  C20  C19  C18  120.71  3.000
 7CW  H26  C20  C30  108.89  3.000
 7CW  H26  C20  C21  107.69  3.000
 7CW  C30  C20  C21  110.37  3.000
 7CW  H26  C20  C19  109.48  3.000
 7CW  C21  C20  C19  112.68  3.000
 7CW  C30  C20  C19  107.67  3.000
 7CW  H27  C21  C22  108.92  3.000
 7CW  H27  C21  O4   109.75  3.000
 7CW  C22  C21  O4   109.42  3.000
 7CW  H27  C21  C20  107.35  3.000
 7CW  O4   C21  C20  108.98  3.000
 7CW  C22  C21  C20  112.38  3.000
 7CW  H28  O4   C21  107.69  3.000
 7CW  H30  C22  H29  106.16  3.000
 7CW  H30  C22  C23  109.76  3.000
 7CW  H29  C22  C23  109.67  3.000
 7CW  H30  C22  C21  108.30  3.000
 7CW  H29  C22  C21  109.10  3.000
 7CW  C23  C22  C21  113.57  3.000
 7CW  H31  C23  C28  106.87  3.000
 7CW  H31  C23  C24  106.69  3.000
 7CW  C28  C23  C24  113.11  3.000
 7CW  H31  C23  C22  107.57  3.000
 7CW  C24  C23  C22  111.45  3.000
 7CW  C28  C23  C22  110.80  3.000
 7CW  H33  C24  H32  106.33  3.000
 7CW  H33  C24  C25  109.72  3.000
 7CW  H32  C24  C25  108.69  3.000
 7CW  H33  C24  C23  108.55  3.000
 7CW  H32  C24  C23  111.28  3.000
 7CW  C25  C24  C23  112.11  3.000
 7CW  H34  C25  C26  107.56  3.000
 7CW  H34  C25  O5   110.18  3.000
 7CW  C26  C25  O5   112.69  3.000
 7CW  H34  C25  C24  108.01  3.000
 7CW  O5   C25  C24  108.09  3.000
 7CW  C26  C25  C24  110.22  3.000
 7CW  H35  O5   C25  107.98  3.000
 7CW  H37  C26  H36  106.79  3.000
 7CW  H37  C26  C27  109.62  3.000
 7CW  H36  C26  C27  110.99  3.000
 7CW  H37  C26  C25  110.04  3.000
 7CW  H36  C26  C25  109.60  3.000
 7CW  C27  C26  C25  109.76  3.000
 7CW  H39  C27  H38  105.24  3.000
 7CW  H39  C27  C28  107.37  3.000
 7CW  H38  C27  C28  110.93  3.000
 7CW  H39  C27  C26  108.21  3.000
 7CW  H38  C27  C26  110.52  3.000
 7CW  C28  C27  C26  114.10  3.000
 7CW  C30  C28  C29  111.25  3.000
 7CW  C30  C28  C27  112.43  3.000
 7CW  C29  C28  C27  106.75  3.000
 7CW  C30  C28  C23  109.01  3.000
 7CW  C29  C28  C23  109.69  3.000
 7CW  C27  C28  C23  107.61  3.000
 7CW  H42  C29  H41  107.36  3.000
 7CW  H42  C29  H40  107.14  3.000
 7CW  H41  C29  H40  107.39  3.000
 7CW  H42  C29  C28  111.27  3.000
 7CW  H41  C29  C28  113.25  3.000
 7CW  H40  C29  C28  110.15  3.000
 7CW  H43  C30  C31  106.10  3.000
 7CW  H43  C30  C28  107.20  3.000
 7CW  C31  C30  C28  112.75  3.000
 7CW  H43  C30  C20  105.85  3.000
 7CW  C31  C30  C20  111.17  3.000
 7CW  C28  C30  C20  113.18  3.000
 7CW  H45  C31  H44  105.96  3.000
 7CW  H45  C31  C32  109.79  3.000
 7CW  H44  C31  C32  107.82  3.000
 7CW  H45  C31  C30  109.86  3.000
 7CW  H44  C31  C30  109.36  3.000
 7CW  C32  C31  C30  113.73  3.000
 7CW  H47  C32  H46  106.35  3.000
 7CW  H47  C32  C33  111.87  3.000
 7CW  H46  C32  C33  108.39  3.000
 7CW  H47  C32  C31  108.68  3.000
 7CW  H46  C32  C31  109.18  3.000
 7CW  C33  C32  C31  112.19  3.000
 7CW  C34  C33  C32  110.99  3.000
 7CW  C34  C33  C19  111.72  3.000
 7CW  C32  C33  C19  107.51  3.000
 7CW  C19  C33  C16  100.66  3.000
 7CW  C34  C33  C16  110.50  3.000
 7CW  C32  C33  C16  115.00  3.000
 7CW  H50  C34  H49  107.17  3.000
 7CW  H50  C34  H48  106.85  3.000
 7CW  H49  C34  H48  106.97  3.000
 7CW  H50  C34  C33  111.03  3.000
 7CW  H49  C34  C33  112.28  3.000
 7CW  H48  C34  C33  112.23  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
 7CW  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 7CW  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 7CW  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 7CW  CONST_04  C14  C15  C10  C11     0.00   0.0  0
 7CW  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 7CW  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 7CW  CONST_07  C14  C15  C10  C9    180.00   0.0  0
 7CW  CONST_08  C12  C11  C10  C9    180.00   0.0  0
 7CW  CONST_09  CL2  C14  C15  C10   180.00   0.0  0
 7CW  CONST_10  CL1  C12  C11  C10   180.00   0.0  0
 7CW  CONST_11  CL2  C14  C13  C12   180.00   0.0  0
 7CW  CONST_12  C14  C13  C12  CL1   180.00   0.0  0
 7CW  CONST_13  H18  C13  C12  C11   180.00   0.0  0
 7CW  CONST_14  H19  C15  C10  C11   180.00   0.0  0
 7CW  CONST_15  H17  C11  C12  C13   180.00   0.0  0
 7CW  CONST_16  C6   N1   C5   C4    180.00   0.0  0
 7CW  CONST_17  C6   N1   C5   O1      0.00   0.0  0
 7CW  CONST_18  H9   N1   C5   C4      0.00   0.0  0
 7CW  Var_01    C19  C18  C17  C16    10.73  30.0  1
 7CW  Var_02    C28  C27  C26  C25    58.83  30.0  1
 7CW  Var_03    C33  C32  C31  C30   -53.59  30.0  1
 7CW  Var_04    C15  C10  C9   O3    -60.50  30.0  2
 7CW  Var_05    C10  C9   O3   C8    171.54  30.0  1
 7CW  Var_06    C5   C4   C3   C2   -174.55  30.0  3
 7CW  Var_07    O1   C5   C4   C3     87.56  30.0  1
 7CW  Var_08    C7   C6   N1   C5     87.86  30.0  1
 7CW  Var_09    N2   C7   C6   N1    175.48  30.0  3
 7CW  Var_10    C8   N2   C7   C6     85.57  30.0  1
 7CW  Var_11    O3   C8   N2   C7   -177.38  30.0  1

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
 7CW  chir_01  C2   C1   C16  C3   negativ
 7CW  chir_02  C16  C17  C2   C33  positiv
 7CW  chir_03  C19  C18  C33  C20  positiv
 7CW  chir_04  C20  C19  C21  C30  positiv
 7CW  chir_05  C21  O4   C20  C22  positiv
 7CW  chir_06  C23  C28  C24  C22  negativ
 7CW  chir_07  C25  O5   C24  C26  negativ
 7CW  chir_08  C28  C23  C30  C27  negativ
 7CW  chir_09  C30  C28  C31  C20  negativ
 7CW  chir_10  C33  C19  C16  C32  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
 7CW  plan-1  C9   0.020
 7CW  plan-1  C10  0.020
 7CW  plan-1  C11  0.020
 7CW  plan-1  C12  0.020
 7CW  plan-1  CL1  0.020
 7CW  plan-1  C13  0.020
 7CW  plan-1  C14  0.020
 7CW  plan-1  CL2  0.020
 7CW  plan-1  C15  0.020
 7CW  plan-1  H17  0.020
 7CW  plan-1  H18  0.020
 7CW  plan-1  H19  0.020
 7CW  plan-2  C4   0.020
 7CW  plan-2  C5   0.020
 7CW  plan-2  O1   0.020
 7CW  plan-2  N1   0.020
 7CW  plan-2  C6   0.020
 7CW  plan-2  H9   0.020
 7CW  plan-3  N2   0.020
 7CW  plan-3  C8   0.020
 7CW  plan-3  O2   0.020
 7CW  plan-3  O3   0.020

