# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 16:40:33 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
#
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
 W2P  W2P  N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide  ligand  67  39  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W2P
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
 W2P  C1   C   CR6   0   0.345  -0.0071   1.8392   0.8513
 W2P  C2   C   CR16  0  -0.289  -0.2635   0.6049   1.4426
 W2P  C3   C   CR6   0  -0.097   0.7848  -0.1665   1.9156
 W2P  C4   C   CR6   0   0.347   2.0946   0.2849   1.8303
 W2P  C5   C   CR16  0  -0.316   2.3473   1.5113   1.2354
 W2P  C6   C   CR16  0  -0.270   1.3105   2.2839   0.7453
 W2P  O7   O   O2    0  -0.499   3.1209  -0.4418   2.3616
 W2P  C8   C   CR6   0   0.400   3.6401  -1.4885   1.6621
 W2P  CL9  CL  CL    0  -0.094   0.4631  -1.6955   2.6472
 W2P  C10  C   CR16  0  -0.317   4.5887  -2.2558   2.3260
 W2P  C11  C   CR16  0  -0.235   5.1725  -3.3306   1.6774
 W2P  C12  C   CR16  0  -0.287   4.8178  -3.6513   0.3758
 W2P  C13  C   CR6   0  -0.183   3.8680  -2.8741  -0.2747
 W2P  C14  C   CR16  0  -0.377   3.2742  -1.7887   0.3564
 W2P  C15  C   CT    0   1.053   3.4967  -3.2329  -1.6810
 W2P  F16  F   F     0  -0.313   4.5513  -3.1518  -2.5048
 W2P  F17  F   F     0  -0.313   3.0456  -4.4927  -1.7635
 W2P  F18  F   F     0  -0.301   2.5452  -2.4433  -2.1858
 W2P  N19  N   N     0  -0.445  -1.5006   6.6365   1.1489
 W2P  C20  C   CR16  0   0.013  -0.6103   5.8218   1.6594
 W2P  N21  N   N     0  -0.466  -0.4587   4.5199   1.4144
 W2P  C22  C   CR6   0   0.502  -1.2611   3.9135   0.5511
 W2P  C23  C   CR56  0   0.177  -2.3300   6.0532   0.2646
 W2P  C24  C   CR56  0   0.216  -2.2507   4.6899  -0.0831
 W2P  N25  N   NR5   0  -0.513  -3.2109   4.4505  -1.0376
 W2P  C26  C   CR15  0  -0.008  -3.8832   5.6126  -1.2645
 W2P  C27  C   CR15  0  -0.419  -3.3810   6.6247  -0.4954
 W2P  C28  C   CH2   0  -0.359  -3.5531   3.1965  -1.6697
 W2P  C29  C   CH2   0  -0.311  -4.4795   2.3616  -0.7838
 W2P  N30  N   NH1   0  -0.616  -4.6999   1.0457  -1.3254
 W2P  C31  C   C     0   0.558  -3.7927   0.0665  -1.2044
 W2P  C32  C   CH2   0  -0.556  -4.1984  -1.2847  -1.7355
 W2P  O33  O   O     0  -0.500  -2.7114   0.2465  -0.6481
 W2P  N34  N   NH1   0  -0.804  -1.0788   2.5774   0.3340
 W2P  C35  C   CH2   0  -0.447  -4.6367  -2.2015  -0.5915
 W2P  C36  C   CH2   0  -0.254  -5.0297  -3.5767  -1.1131
 W2P  N37  N   NT    0  -0.408  -5.4073  -4.5057  -0.0645
 W2P  C38  C   CH3   0  -0.527  -6.6652  -4.1564   0.5612
 W2P  C39  C   CH3   0  -0.520  -5.4515  -5.8621  -0.5683
 W2P  H1   H   HCR6  0   0.285  -1.2788   0.2462   1.5391
 W2P  H2   H   HCR6  0   0.284   3.3686   1.8601   1.1525
 W2P  H3   H   HCR6  0   0.277   1.5347   3.2287   0.2733
 W2P  H4   H   HCR6  0   0.282   4.8642  -2.0096   3.3433
 W2P  H5   H   HCR6  0   0.275   5.9103  -3.9272   2.1964
 W2P  H6   H   HCR6  0   0.275   5.2815  -4.4971  -0.1143
 W2P  H7   H   HCR6  0   0.293   2.5437  -1.1825  -0.1617
 W2P  H9   H   HCR5  0   0.297  -4.6881   5.6332  -1.9827
 W2P  H10  H   HCR5  0   0.257  -3.7135   7.6495  -0.4831
 W2P  H11  H   HCH2  0   0.290  -4.0493   3.4227  -2.6126
 W2P  H12  H   HCH2  0   0.276  -2.6422   2.6566  -1.9255
 W2P  H13  H   HCH2  0   0.252  -4.0739   2.2803   0.2271
 W2P  H14  H   HCH2  0   0.283  -5.4439   2.8595  -0.6942
 W2P  H15  H   HNH1  0   0.413  -5.5619   0.8639  -1.8122
 W2P  H16  H   HCH2  0   0.255  -5.0066  -1.1879  -2.4644
 W2P  H17  H   HCH2  0   0.263  -3.3422  -1.7184  -2.2563
 W2P  H18  H   HNH1  0   0.432  -1.8351   2.0140  -0.0408
 W2P  H19  H   HCH2  0   0.236  -3.8265  -2.3101   0.1333
 W2P  H20  H   HCH2  0   0.238  -5.4727  -1.7328  -0.0672
 W2P  H21  H   HCH2  0   0.188  -5.8296  -3.4686  -1.8681
 W2P  H22  H   HCH2  0   0.229  -4.1692  -4.0004  -1.6389
 W2P  H24  H   HCH3  0   0.190  -7.5100  -4.1447  -0.1463
 W2P  H25  H   HCH3  0   0.234  -6.8994  -4.8777   1.3453
 W2P  H26  H   HCH3  0   0.235  -6.6127  -3.1746   1.0313
 W2P  H27  H   HCH3  0   0.190  -6.2046  -6.0102  -1.3591
 W2P  H28  H   HCH3  0   0.232  -4.4798  -6.1441  -0.9766
 W2P  H29  H   HCH3  0   0.231  -5.6862  -6.5531   0.2429
 W2P  H8   H   HCR6  0   0.243   0.0874   6.2440   2.3757

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
 W2P  F17  C15  single    1.341  0.020  1.341
 W2P  F16  C15  single    1.341  0.020  1.341
 W2P  F18  C15  single    1.335  0.020  1.335
 W2P  C15  C13  single    1.498  0.020  1.498
 W2P  C39  N37  single    1.448  0.020  1.448
 W2P  C13  C14  aromatic  1.389  0.020  1.389
 W2P  C13  C12  aromatic  1.389  0.020  1.389
 W2P  C29  C28  single    1.530  0.020  1.530
 W2P  C29  N30  single    1.440  0.020  1.440
 W2P  N37  C38  single    1.448  0.020  1.448
 W2P  N37  C36  single    1.451  0.020  1.451
 W2P  C14  C8   aromatic  1.389  0.020  1.389
 W2P  C28  N25  single    1.445  0.020  1.445
 W2P  C36  C35  single    1.522  0.020  1.522
 W2P  N30  C31  single    1.340  0.020  1.340
 W2P  C12  C11  aromatic  1.387  0.020  1.387
 W2P  C8   O7   single    1.362  0.020  1.362
 W2P  C8   C10  aromatic  1.389  0.020  1.389
 W2P  C31  O33  double    1.229  0.020  1.229
 W2P  C31  C32  single    1.507  0.020  1.507
 W2P  C6   C5   aromatic  1.383  0.020  1.383
 W2P  C6   C1   aromatic  1.395  0.020  1.395
 W2P  C5   C4   aromatic  1.386  0.020  1.386
 W2P  C35  C32  single    1.530  0.020  1.530
 W2P  N25  C26  aromatic  1.362  0.020  1.362
 W2P  N25  C24  aromatic  1.375  0.020  1.375
 W2P  N34  C1   single    1.400  0.020  1.400
 W2P  N34  C22  single    1.366  0.020  1.366
 W2P  C1   C2   aromatic  1.392  0.020  1.392
 W2P  C4   O7   single    1.365  0.020  1.365
 W2P  C4   C3   aromatic  1.388  0.020  1.388
 W2P  C2   C3   aromatic  1.385  0.020  1.385
 W2P  C3   CL9  single    1.725  0.020  1.725
 W2P  C11  C10  aromatic  1.385  0.020  1.385
 W2P  C26  C27  aromatic  1.367  0.020  1.367
 W2P  C24  C22  aromatic  1.409  0.020  1.409
 W2P  C24  C23  aromatic  1.409  0.020  1.409
 W2P  C22  N21  aromatic  1.325  0.020  1.325
 W2P  C27  C23  aromatic  1.417  0.020  1.417
 W2P  C23  N19  aromatic  1.345  0.020  1.345
 W2P  N21  C20  aromatic  1.333  0.020  1.333
 W2P  N19  C20  aromatic  1.310  0.020  1.310
 W2P  C2   H1   single    0.930  0.020  1.080
 W2P  C5   H2   single    0.930  0.020  1.080
 W2P  C6   H3   single    0.930  0.020  1.080
 W2P  C10  H4   single    0.930  0.020  1.080
 W2P  C11  H5   single    0.930  0.020  1.080
 W2P  C12  H6   single    0.930  0.020  1.080
 W2P  C14  H7   single    0.930  0.020  1.080
 W2P  C20  H8   single    0.930  0.020  1.080
 W2P  C26  H9   single    0.930  0.020  1.080
 W2P  C27  H10  single    0.930  0.020  1.080
 W2P  C28  H11  single    0.970  0.020  1.090
 W2P  C28  H12  single    0.970  0.020  1.090
 W2P  C29  H13  single    0.970  0.020  1.090
 W2P  C29  H14  single    0.970  0.020  1.090
 W2P  N30  H15  single    0.860  0.020  1.020
 W2P  C32  H16  single    0.970  0.020  1.090
 W2P  C32  H17  single    0.970  0.020  1.090
 W2P  N34  H18  single    0.860  0.020  1.020
 W2P  C35  H19  single    0.970  0.020  1.090
 W2P  C35  H20  single    0.970  0.020  1.090
 W2P  C36  H21  single    0.970  0.020  1.090
 W2P  C36  H22  single    0.970  0.020  1.090
 W2P  C38  H24  single    0.970  0.020  1.090
 W2P  C38  H25  single    0.970  0.020  1.090
 W2P  C38  H26  single    0.970  0.020  1.090
 W2P  C39  H27  single    0.970  0.020  1.090
 W2P  C39  H28  single    0.970  0.020  1.090
 W2P  C39  H29  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
 W2P  N34  C1   C6   121.79  3.000
 W2P  N34  C1   C2   118.89  3.000
 W2P  C6   C1   C2   119.27  3.000
 W2P  H1   C2   C3   119.71  3.000
 W2P  H1   C2   C1   120.33  3.000
 W2P  C3   C2   C1   119.96  3.000
 W2P  CL9  C3   C4   119.36  3.000
 W2P  CL9  C3   C2   119.82  3.000
 W2P  C4   C3   C2   120.81  3.000
 W2P  O7   C4   C5   120.06  3.000
 W2P  O7   C4   C3   120.82  3.000
 W2P  C5   C4   C3   119.08  3.000
 W2P  H2   C5   C6   120.02  3.000
 W2P  H2   C5   C4   119.33  3.000
 W2P  C6   C5   C4   120.65  3.000
 W2P  H3   C6   C5   119.22  3.000
 W2P  H3   C6   C1   120.56  3.000
 W2P  C5   C6   C1   120.22  3.000
 W2P  C8   O7   C4   119.73  3.000
 W2P  C14  C8   C10  120.65  3.000
 W2P  C10  C8   O7   116.07  3.000
 W2P  C14  C8   O7   123.27  3.000
 W2P  H4   C10  C11  120.63  3.000
 W2P  H4   C10  C8   119.83  3.000
 W2P  C11  C10  C8   119.54  3.000
 W2P  H5   C11  C12  119.83  3.000
 W2P  H5   C11  C10  119.41  3.000
 W2P  C12  C11  C10  120.76  3.000
 W2P  H6   C12  C13  121.22  3.000
 W2P  H6   C12  C11  119.76  3.000
 W2P  C13  C12  C11  119.02  3.000
 W2P  C15  C13  C14  120.51  3.000
 W2P  C14  C13  C12  121.12  3.000
 W2P  C15  C13  C12  118.37  3.000
 W2P  H7   C14  C13  120.61  3.000
 W2P  H7   C14  C8   120.48  3.000
 W2P  C13  C14  C8   118.91  3.000
 W2P  F18  C15  F17  107.01  3.000
 W2P  F18  C15  F16  107.00  3.000
 W2P  F17  C15  F16  106.48  3.000
 W2P  F18  C15  C13  112.95  3.000
 W2P  F16  C15  C13  111.55  3.000
 W2P  F17  C15  C13  111.48  3.000
 W2P  C23  N19  C20  113.91  3.000
 W2P  H8   C20  N21  115.34  3.000
 W2P  H8   C20  N19  116.88  3.000
 W2P  N21  C20  N19  127.79  3.000
 W2P  C22  N21  C20  119.84  3.000
 W2P  N34  C22  C24  124.15  3.000
 W2P  C24  C22  N21  117.80  3.000
 W2P  N34  C22  N21  118.05  3.000
 W2P  C27  C23  C24  107.43  3.000
 W2P  C27  C23  N19  129.40  3.000
 W2P  C24  C23  N19  123.16  3.000
 W2P  N25  C24  C23  107.49  3.000
 W2P  C23  C24  C22  117.49  3.000
 W2P  N25  C24  C22  135.01  3.000
 W2P  C28  N25  C26  123.42  3.000
 W2P  C26  N25  C24  108.17  3.000
 W2P  C28  N25  C24  128.32  3.000
 W2P  H9   C26  C27  129.39  3.000
 W2P  H9   C26  N25  119.70  3.000
 W2P  C27  C26  N25  110.91  3.000
 W2P  H10  C27  C26  126.68  3.000
 W2P  H10  C27  C23  127.32  3.000
 W2P  C26  C27  C23  106.00  3.000
 W2P  H12  C28  H11  106.29  3.000
 W2P  H12  C28  C29  111.83  3.000
 W2P  H11  C28  C29  109.80  3.000
 W2P  H12  C28  N25  109.55  3.000
 W2P  H11  C28  N25  107.83  3.000
 W2P  C29  C28  N25  111.32  3.000
 W2P  H14  C29  H13  106.66  3.000
 W2P  H14  C29  N30  108.26  3.000
 W2P  H13  C29  N30  109.69  3.000
 W2P  H14  C29  C28  109.54  3.000
 W2P  H13  C29  C28  110.59  3.000
 W2P  N30  C29  C28  111.94  3.000
 W2P  H15  N30  C31  119.43  3.000
 W2P  H15  N30  C29  118.55  3.000
 W2P  C31  N30  C29  122.01  3.000
 W2P  O33  C31  C32  121.83  3.000
 W2P  C32  C31  N30  116.16  3.000
 W2P  O33  C31  N30  121.95  3.000
 W2P  H17  C32  H16  107.28  3.000
 W2P  H17  C32  C35  110.07  3.000
 W2P  H16  C32  C35  109.87  3.000
 W2P  H17  C32  C31  108.25  3.000
 W2P  H16  C32  C31  110.78  3.000
 W2P  C35  C32  C31  110.53  3.000
 W2P  H18  N34  C22  120.15  3.000
 W2P  H18  N34  C1   114.47  3.000
 W2P  C22  N34  C1   123.99  3.000
 W2P  H20  C35  H19  106.97  3.000
 W2P  H20  C35  C36  110.76  3.000
 W2P  H19  C35  C36  109.20  3.000
 W2P  H20  C35  C32  108.72  3.000
 W2P  H19  C35  C32  110.07  3.000
 W2P  C36  C35  C32  111.04  3.000
 W2P  H22  C36  H21  106.19  3.000
 W2P  H22  C36  N37  107.70  3.000
 W2P  H21  C36  N37  111.59  3.000
 W2P  H22  C36  C35  108.15  3.000
 W2P  H21  C36  C35  109.42  3.000
 W2P  N37  C36  C35  113.45  3.000
 W2P  C39  N37  C38  110.48  3.000
 W2P  C38  N37  C36  112.58  3.000
 W2P  C39  N37  C36  110.88  3.000
 W2P  H26  C38  H25  107.22  3.000
 W2P  H26  C38  H24  107.72  3.000
 W2P  H25  C38  H24  107.70  3.000
 W2P  H26  C38  N37  111.22  3.000
 W2P  H25  C38  N37  109.73  3.000
 W2P  H24  C38  N37  113.03  3.000
 W2P  H29  C39  H28  107.82  3.000
 W2P  H29  C39  H27  107.54  3.000
 W2P  H28  C39  H27  107.78  3.000
 W2P  H29  C39  N37  109.95  3.000
 W2P  H28  C39  N37  110.19  3.000
 W2P  H27  C39  N37  113.36  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
 W2P  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 W2P  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 W2P  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 W2P  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 W2P  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 W2P  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 W2P  CONST_07  C12  C13  C14  C8      0.00   0.0  0
 W2P  CONST_08  C12  C11  C10  C8      0.00   0.0  0
 W2P  CONST_09  C13  C14  C8   C10     0.00   0.0  0
 W2P  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 W2P  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 W2P  CONST_12  C14  C8   C10  C11     0.00   0.0  0
 W2P  CONST_13  N25  C24  C23  N19   180.00   0.0  0
 W2P  CONST_14  C22  C24  C23  N19     0.00   0.0  0
 W2P  CONST_15  C26  C27  C23  N19   180.00   0.0  0
 W2P  CONST_16  C22  N21  C20  N19     0.00   0.0  0
 W2P  CONST_17  C24  C22  N21  C20     0.00   0.0  0
 W2P  CONST_18  C24  C23  N19  C20     0.00   0.0  0
 W2P  CONST_19  C27  C23  N19  C20   180.00   0.0  0
 W2P  CONST_20  N25  C24  C22  N21   180.00   0.0  0
 W2P  CONST_21  C23  C24  C22  N21     0.00   0.0  0
 W2P  CONST_22  C23  N19  C20  N21     0.00   0.0  0
 W2P  CONST_23  C26  N25  C24  C22   180.00   0.0  0
 W2P  CONST_24  C27  C23  C24  C22   180.00   0.0  0
 W2P  CONST_25  C26  N25  C24  C23     0.00   0.0  0
 W2P  CONST_26  N25  C26  C27  C23     0.00   0.0  0
 W2P  CONST_27  C27  C26  N25  C24     0.00   0.0  0
 W2P  CONST_28  C26  C27  C23  C24     0.00   0.0  0
 W2P  CONST_29  C27  C23  C24  N25     0.00   0.0  0
 W2P  CONST_30  CL9  C3   C2   C1    180.00   0.0  0
 W2P  CONST_31  O7   C4   C3   C2    180.00   0.0  0
 W2P  CONST_32  N34  C1   C2   C3    180.00   0.0  0
 W2P  CONST_33  N34  C1   C6   C5    180.00   0.0  0
 W2P  CONST_34  CL9  C3   C4   C5    180.00   0.0  0
 W2P  CONST_35  O7   C4   C5   C6    180.00   0.0  0
 W2P  CONST_36  C13  C14  C8   O7    180.00   0.0  0
 W2P  CONST_37  C11  C10  C8   O7    180.00   0.0  0
 W2P  CONST_38  C15  C13  C14  C8    180.00   0.0  0
 W2P  CONST_39  C15  C13  C12  C11   180.00   0.0  0
 W2P  CONST_40  N34  C22  N21  C20   180.00   0.0  0
 W2P  CONST_41  C28  N25  C24  C22     0.00   0.0  0
 W2P  CONST_42  C28  N25  C24  C23   180.00   0.0  0
 W2P  CONST_43  N34  C22  C24  C23   180.00   0.0  0
 W2P  CONST_44  N34  C22  C24  N25     0.00   0.0  0
 W2P  CONST_45  C28  N25  C26  C27   180.00   0.0  0
 W2P  CONST_46  H2   C5   C6   C1    180.00   0.0  0
 W2P  CONST_47  H3   C6   C1   C2    180.00   0.0  0
 W2P  CONST_48  H1   C2   C3   C4    180.00   0.0  0
 W2P  CONST_49  H5   C11  C10  C8    180.00   0.0  0
 W2P  CONST_50  H7   C14  C8   C10   180.00   0.0  0
 W2P  CONST_51  H6   C12  C11  C10   180.00   0.0  0
 W2P  CONST_52  H4   C10  C11  C12   180.00   0.0  0
 W2P  CONST_53  H10  C27  C23  N19     0.00   0.0  0
 W2P  CONST_54  H8   C20  N21  C22   180.00   0.0  0
 W2P  CONST_55  H9   C26  C27  C23   180.00   0.0  0
 W2P  CONST_56  O33  C31  N30  C29     0.00   0.0  0
 W2P  CONST_57  C32  C31  N30  C29   180.00   0.0  0
 W2P  CONST_58  H15  N30  C31  C32     0.00   0.0  0
 W2P  Var_01    C24  C22  N34  C1    172.73  30.0  2
 W2P  Var_02    C22  N34  C1   C2    134.07  30.0  3
 W2P  Var_03    C14  C8   O7   C4      6.80  30.0  2
 W2P  Var_04    F17  C15  C13  C12    57.42  30.0  2
 W2P  Var_05    C29  C28  N25  C24    81.38  30.0  3
 W2P  Var_06    N30  C29  C28  N25  -173.03  30.0  1
 W2P  Var_07    C31  N30  C29  C28    78.49  30.0  3
 W2P  Var_08    C35  C32  C31  N30  -100.75  30.0  3
 W2P  Var_09    C36  C35  C32  C31  -179.17  30.0  1
 W2P  Var_10    N37  C36  C35  C32   177.83  30.0  1
 W2P  Var_11    C39  N37  C36  C35  -166.00  30.0  2
 W2P  Var_12    H27  C39  N37  C36   -62.50  30.0  3
 W2P  Var_13    H24  C38  N37  C36    60.26  30.0  3

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
 W2P  plan-1  C1   0.020
 W2P  plan-1  C2   0.020
 W2P  plan-1  C3   0.020
 W2P  plan-1  C4   0.020
 W2P  plan-1  C5   0.020
 W2P  plan-1  C6   0.020
 W2P  plan-1  O7   0.020
 W2P  plan-1  CL9  0.020
 W2P  plan-1  N34  0.020
 W2P  plan-1  H1   0.020
 W2P  plan-1  H2   0.020
 W2P  plan-1  H3   0.020
 W2P  plan-2  O7   0.020
 W2P  plan-2  C8   0.020
 W2P  plan-2  C10  0.020
 W2P  plan-2  C11  0.020
 W2P  plan-2  C12  0.020
 W2P  plan-2  C13  0.020
 W2P  plan-2  C14  0.020
 W2P  plan-2  C15  0.020
 W2P  plan-2  H4   0.020
 W2P  plan-2  H5   0.020
 W2P  plan-2  H6   0.020
 W2P  plan-2  H7   0.020
 W2P  plan-3  N19  0.020
 W2P  plan-3  C20  0.020
 W2P  plan-3  N21  0.020
 W2P  plan-3  C22  0.020
 W2P  plan-3  C23  0.020
 W2P  plan-3  C24  0.020
 W2P  plan-3  N25  0.020
 W2P  plan-3  C26  0.020
 W2P  plan-3  C27  0.020
 W2P  plan-3  C28  0.020
 W2P  plan-3  N34  0.020
 W2P  plan-3  H9   0.020
 W2P  plan-3  H10  0.020
 W2P  plan-3  H8   0.020
 W2P  plan-4  C29  0.020
 W2P  plan-4  N30  0.020
 W2P  plan-4  C31  0.020
 W2P  plan-4  C32  0.020
 W2P  plan-4  O33  0.020
 W2P  plan-4  H15  0.020

