# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:35:30 2021
#   Inital geometry file: a 179 line input string
#   Ligand name: methyl ~{N}-[(10~{R},14~{S})-14-[4-[3-chloranyl-2,6-bis(fluoranyl)phenyl]-6-oxidanylidene-2,3-dihydropyridin-1-yl]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1
#
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
 SWP  SWP  'methyl ~{N}-[(10~{R},14~{S})-14-[4-[3-chloranyl-2,6-bis(fluoranyl)phenyl]-6-oxidanylidene-2,3-dihydropyridin-1-yl]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]carbamate'  ligand  71  42  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SWP
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
 SWP  N14  N   NH1   0  -0.774  47.6435  -22.6436  32.8422
 SWP  C13  C   CR6   0   0.315  44.4964  -22.4355  30.9823
 SWP  C18  C   CH3   0  -0.418  50.7669  -22.5427  34.4719
 SWP  C15  C   C     0   0.751  48.8874  -22.1646  33.1134
 SWP  C20  C   C     0   0.561  42.7672  -23.8104  29.9181
 SWP  C21  C   CH1   0  -0.385  41.4169  -24.4652  30.1724
 SWP  C23  C   CH2   0  -0.432  40.2860  -23.4272  30.0178
 SWP  C24  C   C     0   0.571  39.0868  -18.2916  29.8529
 SWP  C11  C   CR6   0   0.383  46.7197  -22.1637  31.9183
 SWP  C12  C   CR16  0  -0.400  45.4948  -22.8303  31.8577
 SWP  C34  C   CR6   0  -0.245  34.7761  -14.3902  28.8565
 SWP  C27  C   CH2   0  -0.505  37.5512  -18.0006  27.4533
 SWP  C33  C   CR16  0  -0.200  35.0948  -13.4782  27.8644
 SWP  CL1  CL  CL    0  -0.085  33.3859  -14.1776  29.8491
 SWP  C2   C   CH1   0  -0.164  39.9146  -20.4285  29.0929
 SWP  C3   C   CH2   0  -0.428  39.2529  -21.6547  28.4449
 SWP  C4   C   CH2   0  -0.462  40.0688  -22.9416  28.5845
 SWP  N5   N   NT    0  -0.490  39.1798  -19.1935  28.8453
 SWP  C6   C   CR6   0   0.278  41.3697  -20.3472  28.6974
 SWP  C7   C   CR6   0   0.170  43.6616  -20.8548  29.2069
 SWP  C8   C   CR6   0   0.085  44.7016  -21.3439  30.1272
 SWP  C9   C   CR16  0  -0.307  45.9407  -20.7130  30.1768
 SWP  C10  C   CR16  0  -0.309  46.9436  -21.0948  31.0514
 SWP  O16  O   O     0  -0.489  49.4188  -21.2155  32.5845
 SWP  O17  O   O2    0  -0.475  49.4489  -22.9046  34.0661
 SWP  N19  N   NH1   0  -0.760  43.2854  -23.1578  30.9942
 SWP  C25  C   C1    0  -0.376  38.3324  -17.0495  29.5667
 SWP  C26  C   C     0   0.130  37.5727  -16.9116  28.4811
 SWP  C28  C   CH2   0  -0.297  38.8579  -18.7645  27.4884
 SWP  C30  C   CR6   0  -0.381  36.7175  -15.7239  28.2832
 SWP  C31  C   CR6   0   0.568  36.9979  -14.7877  27.2973
 SWP  C32  C   CR16  0  -0.428  36.2171  -13.6734  27.0743
 SWP  C35  C   CR6   0   0.654  35.5884  -15.4954  29.0538
 SWP  F36  F   F     0  -0.293  38.0881  -14.9829  26.5490
 SWP  F37  F   F     0  -0.275  35.2667  -16.3721  30.0003
 SWP  C38  C   CH3   0  -0.663  41.2159  -25.6831  29.2819
 SWP  N39  N   N     0  -0.418  41.6531  -20.0703  27.4281
 SWP  C40  C   CR16  0  -0.073  42.9223  -20.1406  27.0482
 SWP  C41  C   CR16  0  -0.379  43.9510  -20.5521  27.8801
 SWP  C42  C   CR16  0  -0.390  42.3462  -20.6819  29.6233
 SWP  H51  H   HNH1  0   0.420  47.3488  -23.4473  33.3775
 SWP  H52  H   HCH3  0   0.254  51.0414  -23.2511  35.2479
 SWP  H53  H   HCH3  0   0.240  51.4751  -22.6209  33.6475
 SWP  H54  H   HCH3  0   0.240  50.7981  -21.5330  34.8804
 SWP  H56  H   HCH1  0   0.261  41.3949  -24.7979  31.2156
 SWP  H58  H   HCH2  0   0.232  40.4876  -22.5951  30.6963
 SWP  H57  H   HCH2  0   0.246  39.3628  -23.8820  30.3873
 SWP  H50  H   HCR6  0   0.282  45.3196  -23.6861  32.4998
 SWP  H60  H   HCH2  0   0.271  37.4021  -17.5959  26.4518
 SWP  H61  H   HCH2  0   0.276  36.6983  -18.6604  27.6481
 SWP  H65  H   HCR6  0   0.304  34.4671  -12.6124  27.7072
 SWP  H43  H   HCH1  0   0.269  39.8787  -20.5688  30.1720
 SWP  H44  H   HCH2  0   0.238  39.1042  -21.4849  27.3768
 SWP  H45  H   HCH2  0   0.240  38.2600  -21.7833  28.8852
 SWP  H47  H   HCH2  0   0.245  39.5516  -23.7217  28.0211
 SWP  H46  H   HCH2  0   0.239  41.0303  -22.8107  28.0824
 SWP  H48  H   HCR6  0   0.264  46.1237  -19.8673  29.5256
 SWP  H49  H   HCR6  0   0.285  47.8754  -20.5546  31.0525
 SWP  H55  H   HNH1  0   0.410  42.8533  -23.3101  31.8927
 SWP  H59  H   H     0   0.271  38.3738  -16.2896  30.3369
 SWP  H63  H   HCH2  0   0.265  38.7928  -19.6352  26.8437
 SWP  H62  H   HCH2  0   0.248  39.6601  -18.1384  27.0882
 SWP  H64  H   HCR6  0   0.299  36.4782  -12.9625  26.3027
 SWP  H68  H   HCH3  0   0.238  41.9697  -26.4465  29.4768
 SWP  H67  H   HCH3  0   0.233  40.2382  -26.1257  29.4750
 SWP  H66  H   HCH3  0   0.233  41.2645  -25.4297  28.2239
 SWP  H69  H   HCR6  0   0.261  43.1327  -19.8882  26.0146
 SWP  H70  H   HCR6  0   0.263  44.9527  -20.6615  27.4861
 SWP  H71  H   HCR6  0   0.264  42.0681  -20.8552  30.6535
 SWP  O22  O   O     0  -0.459  43.3342  -23.8329  28.8416
 SWP  O29  O   O     0  -0.498  39.5487  -18.4754  30.9732

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
 SWP  C40  N39  aromatic  1.327  0.020  1.327
 SWP  C40  C41  aromatic  1.385  0.020  1.385
 SWP  F36  C31  single    1.337  0.020  1.337
 SWP  N39  C6   single    1.330  0.020  1.330
 SWP  C28  C27  single    1.514  0.020  1.514
 SWP  C28  N5   single    1.459  0.020  1.459
 SWP  C27  C26  single    1.498  0.020  1.498
 SWP  C31  C32  aromatic  1.379  0.020  1.379
 SWP  C31  C30  aromatic  1.388  0.020  1.388
 SWP  C41  C7   single    1.391  0.020  1.391
 SWP  C32  C33  aromatic  1.386  0.020  1.386
 SWP  C3   C4   single    1.530  0.020  1.530
 SWP  C3   C2   single    1.537  0.020  1.537
 SWP  C30  C26  single    1.477  0.020  1.477
 SWP  C30  C35  aromatic  1.386  0.020  1.386
 SWP  C4   C23  single    1.529  0.020  1.529
 SWP  C6   C2   single    1.510  0.020  1.510
 SWP  C6   C42  aromatic  1.387  0.020  1.387
 SWP  C33  C34  aromatic  1.385  0.020  1.385
 SWP  C26  C25  double    1.332  0.020  1.332
 SWP  N5   C2   single    1.458  0.020  1.458
 SWP  N5   C24  single    1.356  0.020  1.356
 SWP  O22  C20  double    1.217  0.020  1.217
 SWP  C35  C34  aromatic  1.386  0.020  1.386
 SWP  C35  F37  single    1.330  0.020  1.330
 SWP  C7   C42  aromatic  1.391  0.020  1.391
 SWP  C7   C8   aromatic  1.472  0.020  1.472
 SWP  C34  CL1  single    1.721  0.020  1.721
 SWP  C25  C24  single    1.481  0.020  1.481
 SWP  C38  C21  single    1.522  0.020  1.522
 SWP  C24  O29  double    1.226  0.020  1.226
 SWP  C23  C21  single    1.543  0.020  1.543
 SWP  C20  C21  single    1.522  0.020  1.522
 SWP  C20  N19  single    1.361  0.020  1.361
 SWP  C8   C9   single    1.391  0.020  1.391
 SWP  C8   C13  aromatic  1.402  0.020  1.402
 SWP  C9   C10  aromatic  1.384  0.020  1.384
 SWP  N19  C13  single    1.410  0.020  1.410
 SWP  C10  C11  aromatic  1.394  0.020  1.394
 SWP  C13  C12  single    1.385  0.020  1.385
 SWP  C11  C12  aromatic  1.396  0.020  1.396
 SWP  C11  N14  single    1.392  0.020  1.392
 SWP  O16  C15  double    1.210  0.020  1.210
 SWP  N14  C15  single    1.360  0.020  1.360
 SWP  C15  O17  single    1.331  0.020  1.331
 SWP  O17  C18  single    1.426  0.020  1.426
 SWP  N14  H51  single    0.860  0.020  1.020
 SWP  C18  H52  single    0.970  0.020  1.090
 SWP  C18  H53  single    0.970  0.020  1.090
 SWP  C18  H54  single    0.970  0.020  1.090
 SWP  C21  H56  single    0.970  0.020  1.090
 SWP  C23  H58  single    0.970  0.020  1.090
 SWP  C23  H57  single    0.970  0.020  1.090
 SWP  C12  H50  single    0.930  0.020  1.080
 SWP  C27  H60  single    0.970  0.020  1.090
 SWP  C27  H61  single    0.970  0.020  1.090
 SWP  C33  H65  single    0.930  0.020  1.080
 SWP  C2   H43  single    0.970  0.020  1.090
 SWP  C3   H44  single    0.970  0.020  1.090
 SWP  C3   H45  single    0.970  0.020  1.090
 SWP  C4   H47  single    0.970  0.020  1.090
 SWP  C4   H46  single    0.970  0.020  1.090
 SWP  C9   H48  single    0.930  0.020  1.080
 SWP  C10  H49  single    0.930  0.020  1.080
 SWP  N19  H55  single    0.860  0.020  1.020
 SWP  C25  H59  single    0.930  0.020  1.080
 SWP  C28  H63  single    0.970  0.020  1.090
 SWP  C28  H62  single    0.970  0.020  1.090
 SWP  C32  H64  single    0.930  0.020  1.080
 SWP  C38  H68  single    0.970  0.020  1.090
 SWP  C38  H67  single    0.970  0.020  1.090
 SWP  C38  H66  single    0.970  0.020  1.090
 SWP  C40  H69  single    0.930  0.020  1.080
 SWP  C41  H70  single    0.930  0.020  1.080
 SWP  C42  H71  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
 SWP  H51  N14  C11  115.64  3.000
 SWP  H51  N14  C15  116.20  3.000
 SWP  C11  N14  C15  128.16  3.000
 SWP  N19  C13  C8   121.99  3.000
 SWP  N19  C13  C12  117.88  3.000
 SWP  C8   C13  C12  120.13  3.000
 SWP  H54  C18  H53  109.36  3.000
 SWP  H54  C18  H52  109.23  3.000
 SWP  H53  C18  H52  109.24  3.000
 SWP  H54  C18  O17  111.61  3.000
 SWP  H53  C18  O17  111.55  3.000
 SWP  H52  C18  O17  105.75  3.000
 SWP  O17  C15  O16  124.34  3.000
 SWP  O17  C15  N14  109.44  3.000
 SWP  O16  C15  N14  126.22  3.000
 SWP  O22  C20  N19  122.07  3.000
 SWP  N19  C20  C21  114.32  3.000
 SWP  O22  C20  C21  123.59  3.000
 SWP  H56  C21  C38  108.15  3.000
 SWP  H56  C21  C23  106.57  3.000
 SWP  C38  C21  C23  112.51  3.000
 SWP  H56  C21  C20  107.92  3.000
 SWP  C23  C21  C20  110.13  3.000
 SWP  C38  C21  C20  111.32  3.000
 SWP  H57  C23  H58  105.23  3.000
 SWP  H57  C23  C4   109.21  3.000
 SWP  H58  C23  C4   111.51  3.000
 SWP  H57  C23  C21  107.76  3.000
 SWP  H58  C23  C21  108.35  3.000
 SWP  C4   C23  C21  114.32  3.000
 SWP  O29  C24  C25  119.62  3.000
 SWP  O29  C24  N5   123.63  3.000
 SWP  C25  C24  N5   116.70  3.000
 SWP  C10  C11  C12  118.69  3.000
 SWP  C12  C11  N14  116.52  3.000
 SWP  C10  C11  N14  124.78  3.000
 SWP  H50  C12  C11  119.54  3.000
 SWP  H50  C12  C13  118.87  3.000
 SWP  C11  C12  C13  121.58  3.000
 SWP  C35  C34  CL1  119.33  3.000
 SWP  CL1  C34  C33  121.18  3.000
 SWP  C35  C34  C33  119.50  3.000
 SWP  H61  C27  H60  106.28  3.000
 SWP  H61  C27  C28  111.34  3.000
 SWP  H60  C27  C28  109.06  3.000
 SWP  H61  C27  C26  109.09  3.000
 SWP  H60  C27  C26  111.25  3.000
 SWP  C28  C27  C26  109.79  3.000
 SWP  H65  C33  C32  120.00  3.000
 SWP  H65  C33  C34  119.87  3.000
 SWP  C32  C33  C34  120.13  3.000
 SWP  H43  C2   C6   107.36  3.000
 SWP  H43  C2   N5   105.12  3.000
 SWP  C6   C2   N5   113.29  3.000
 SWP  H43  C2   C3   107.52  3.000
 SWP  N5   C2   C3   112.78  3.000
 SWP  C6   C2   C3   110.33  3.000
 SWP  H45  C3   H44  106.77  3.000
 SWP  H45  C3   C4   110.39  3.000
 SWP  H44  C3   C4   107.02  3.000
 SWP  H45  C3   C2   108.36  3.000
 SWP  H44  C3   C2   110.31  3.000
 SWP  C4   C3   C2   113.77  3.000
 SWP  H46  C4   H47  105.38  3.000
 SWP  H46  C4   C3   109.06  3.000
 SWP  H47  C4   C3   107.52  3.000
 SWP  H46  C4   C23  110.11  3.000
 SWP  H47  C4   C23  108.90  3.000
 SWP  C3   C4   C23  115.36  3.000
 SWP  C28  N5   C2   121.21  3.000
 SWP  C2   N5   C24  118.16  3.000
 SWP  C28  N5   C24  118.72  3.000
 SWP  C42  C6   N39  122.52  3.000
 SWP  C42  C6   C2   119.39  3.000
 SWP  N39  C6   C2   117.81  3.000
 SWP  C42  C7   C41  117.08  3.000
 SWP  C42  C7   C8   121.49  3.000
 SWP  C41  C7   C8   121.43  3.000
 SWP  C9   C8   C7   120.04  3.000
 SWP  C9   C8   C13  117.50  3.000
 SWP  C7   C8   C13  122.45  3.000
 SWP  H48  C9   C10  118.22  3.000
 SWP  H48  C9   C8   118.90  3.000
 SWP  C10  C9   C8   122.86  3.000
 SWP  H49  C10  C9   119.28  3.000
 SWP  H49  C10  C11  121.52  3.000
 SWP  C9   C10  C11  119.20  3.000
 SWP  C15  O17  C18  116.92  3.000
 SWP  H55  N19  C20  117.96  3.000
 SWP  H55  N19  C13  116.92  3.000
 SWP  C20  N19  C13  124.46  3.000
 SWP  H59  C25  C26  121.93  3.000
 SWP  H59  C25  C24  115.57  3.000
 SWP  C26  C25  C24  122.32  3.000
 SWP  C30  C26  C25  121.51  3.000
 SWP  C25  C26  C27  119.49  3.000
 SWP  C30  C26  C27  118.98  3.000
 SWP  H62  C28  H63  106.61  3.000
 SWP  H62  C28  N5   110.30  3.000
 SWP  H63  C28  N5   109.26  3.000
 SWP  H62  C28  C27  109.62  3.000
 SWP  H63  C28  C27  109.83  3.000
 SWP  N5   C28  C27  111.12  3.000
 SWP  C35  C30  C31  116.63  3.000
 SWP  C35  C30  C26  121.99  3.000
 SWP  C31  C30  C26  121.37  3.000
 SWP  F36  C31  C32  119.30  3.000
 SWP  C32  C31  C30  123.06  3.000
 SWP  F36  C31  C30  117.63  3.000
 SWP  H64  C32  C31  120.67  3.000
 SWP  H64  C32  C33  120.64  3.000
 SWP  C31  C32  C33  118.69  3.000
 SWP  F37  C35  C30  118.96  3.000
 SWP  F37  C35  C34  119.04  3.000
 SWP  C30  C35  C34  122.00  3.000
 SWP  H66  C38  H67  107.85  3.000
 SWP  H66  C38  H68  107.80  3.000
 SWP  H67  C38  H68  107.70  3.000
 SWP  H66  C38  C21  112.10  3.000
 SWP  H67  C38  C21  109.84  3.000
 SWP  H68  C38  C21  111.37  3.000
 SWP  C40  N39  C6   117.79  3.000
 SWP  H69  C40  C41  119.82  3.000
 SWP  H69  C40  N39  116.50  3.000
 SWP  C41  C40  N39  123.64  3.000
 SWP  H70  C41  C40  119.92  3.000
 SWP  H70  C41  C7   121.18  3.000
 SWP  C40  C41  C7   118.87  3.000
 SWP  H71  C42  C7   120.58  3.000
 SWP  H71  C42  C6   119.59  3.000
 SWP  C7   C42  C6   119.75  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
 SWP  CONST_03  C10  C9   C8   C13     0.00   0.0  0
 SWP  CONST_04  C10  C11  C12  C13     0.00   0.0  0
 SWP  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 SWP  CONST_06  C8   C13  C12  C11     0.00   0.0  0
 SWP  CONST_07  C7   C8   C13  C12   180.00   0.0  0
 SWP  CONST_08  C9   C8   C13  C12     0.00   0.0  0
 SWP  CONST_09  C9   C10  C11  C12     0.00   0.0  0
 SWP  CONST_10  C31  C32  C33  C34     0.00   0.0  0
 SWP  CONST_11  C31  C30  C35  C34     0.00   0.0  0
 SWP  CONST_12  C30  C31  C32  C33     0.00   0.0  0
 SWP  CONST_13  C30  C35  C34  C33     0.00   0.0  0
 SWP  CONST_14  C41  C40  N39  C6      0.00   0.0  0
 SWP  CONST_15  C41  C7   C42  C6      0.00   0.0  0
 SWP  CONST_16  C8   C7   C42  C6    180.00   0.0  0
 SWP  CONST_17  N39  C40  C41  C7      0.00   0.0  0
 SWP  CONST_18  N39  C6   C42  C7      0.00   0.0  0
 SWP  CONST_19  C10  C9   C8   C7    180.00   0.0  0
 SWP  CONST_20  C40  C41  C7   C8    180.00   0.0  0
 SWP  CONST_23  C35  C30  C31  C32     0.00   0.0  0
 SWP  CONST_24  C35  C34  C33  C32     0.00   0.0  0
 SWP  CONST_25  C42  C6   N39  C40     0.00   0.0  0
 SWP  CONST_26  C42  C7   C41  C40     0.00   0.0  0
 SWP  CONST_27  C26  C30  C35  C34   180.00   0.0  0
 SWP  CONST_28  C32  C31  C30  C26   180.00   0.0  0
 SWP  CONST_29  C21  C20  N19  C13   180.00   0.0  0
 SWP  CONST_32  C25  C24  N5   C2    180.00   0.0  0
 SWP  CONST_34  C9   C10  C11  N14   180.00   0.0  0
 SWP  CONST_35  C13  C12  C11  N14   180.00   0.0  0
 SWP  CONST_36  F36  C31  C32  C33   180.00   0.0  0
 SWP  CONST_37  F37  C35  C34  C33   180.00   0.0  0
 SWP  CONST_38  C32  C33  C34  CL1   180.00   0.0  0
 SWP  CONST_39  C30  C35  C34  CL1   180.00   0.0  0
 SWP  CONST_40  F36  C31  C30  C26     0.00   0.0  0
 SWP  CONST_41  F37  C35  C30  C26     0.00   0.0  0
 SWP  CONST_42  F37  C35  C30  C31   180.00   0.0  0
 SWP  CONST_43  F36  C31  C30  C35   180.00   0.0  0
 SWP  CONST_44  O22  C20  N19  C13     0.00   0.0  0
 SWP  CONST_45  O29  C24  N5   C2      0.00   0.0  0
 SWP  CONST_46  O29  C24  N5   C28   180.00   0.0  0
 SWP  CONST_47  H48  C9   C8   C13   180.00   0.0  0
 SWP  CONST_48  H49  C10  C11  C12   180.00   0.0  0
 SWP  CONST_49  H64  C32  C33  C34   180.00   0.0  0
 SWP  CONST_50  H71  C42  C6   C2      0.00   0.0  0
 SWP  CONST_51  H69  C40  N39  C6    180.00   0.0  0
 SWP  CONST_52  H70  C41  C7   C8      0.00   0.0  0
 SWP  CONST_53  H50  C12  C13  C8    180.00   0.0  0
 SWP  CONST_54  H65  C33  C32  C31   180.00   0.0  0
 SWP  CONST_55  H55  N19  C20  C21     0.00   0.0  0
 SWP  CONST_56  C10  C11  N14  C15     0.00   0.0  0
 SWP  CONST_57  C12  C11  N14  C15   180.00   0.0  0
 SWP  CONST_58  H51  N14  C11  C12     0.00   0.0  0
 SWP  CONST_59  O16  C15  N14  C11     0.00   0.0  0
 SWP  CONST_60  O17  C15  N14  C11   180.00   0.0  0
 SWP  Var_01    C3   C4   C23  C21  -163.48  30.0  1
 SWP  Var_02    C2   C3   C4   C23    62.98  30.0  1
 SWP  Var_03    C27  C28  N5   C24   -47.67  30.0  1
 SWP  Var_04    C27  C26  C25  C24    -4.74  30.0  1
 SWP  Var_05    C31  C30  C26  C27   -70.75  30.0  3
 SWP  Var_06    C26  C27  C28  N5     51.23  30.0  1
 SWP  Var_07    C26  C25  C24  N5     12.16  30.0  1
 SWP  Var_08    C28  C27  C26  C25   -26.97  30.0  1
 SWP  Var_09    H52  C18  O17  C15   179.70  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
 SWP  chir_01  C21  C38  C23  C20  positiv
 SWP  chir_02  C2   N5   C3   C6   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
 SWP  plan-1  N14  0.020
 SWP  plan-1  C13  0.020
 SWP  plan-1  C11  0.020
 SWP  plan-1  C12  0.020
 SWP  plan-1  C7   0.020
 SWP  plan-1  C8   0.020
 SWP  plan-1  C9   0.020
 SWP  plan-1  C10  0.020
 SWP  plan-1  N19  0.020
 SWP  plan-1  H50  0.020
 SWP  plan-1  H48  0.020
 SWP  plan-1  H49  0.020
 SWP  plan-2  N14  0.020
 SWP  plan-2  C15  0.020
 SWP  plan-2  O16  0.020
 SWP  plan-2  O17  0.020
 SWP  plan-3  C2   0.020
 SWP  plan-3  C6   0.020
 SWP  plan-3  C7   0.020
 SWP  plan-3  C8   0.020
 SWP  plan-3  N39  0.020
 SWP  plan-3  C40  0.020
 SWP  plan-3  C41  0.020
 SWP  plan-3  C42  0.020
 SWP  plan-3  H69  0.020
 SWP  plan-3  H70  0.020
 SWP  plan-3  H71  0.020
 SWP  plan-4  C34  0.020
 SWP  plan-4  C33  0.020
 SWP  plan-4  CL1  0.020
 SWP  plan-4  C26  0.020
 SWP  plan-4  C30  0.020
 SWP  plan-4  C31  0.020
 SWP  plan-4  C32  0.020
 SWP  plan-4  C35  0.020
 SWP  plan-4  F36  0.020
 SWP  plan-4  F37  0.020
 SWP  plan-4  H65  0.020
 SWP  plan-4  H64  0.020
 SWP  plan-5  N14  0.020
 SWP  plan-5  C15  0.020
 SWP  plan-5  C11  0.020
 SWP  plan-5  H51  0.020
 SWP  plan-6  C13  0.020
 SWP  plan-6  C20  0.020
 SWP  plan-6  C21  0.020
 SWP  plan-6  N19  0.020
 SWP  plan-6  H55  0.020
 SWP  plan-6  O22  0.020
 SWP  plan-7  C24  0.020
 SWP  plan-7  C2   0.020
 SWP  plan-7  N5   0.020
 SWP  plan-7  C25  0.020
 SWP  plan-7  C28  0.020
 SWP  plan-7  O29  0.020

