# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:37:07 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3
#
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
 DI1  DI1  4-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide  ligand  71  40  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DI1
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
 DI1  C01   C  CH3   0  -0.680  -5.2252   5.8223   1.0435
 DI1  C02   C  CH2   0  -0.266  -6.0076   4.5440   1.2951
 DI1  N03   N  NT    0  -0.416  -5.7274   3.4941   0.3317
 DI1  C04   C  CH2   0  -0.285  -6.6692   2.4001   0.4602
 DI1  C05   C  CH2   0  -0.286  -6.4212   1.3436  -0.5980
 DI1  N06   N  NT    0  -0.399  -5.0672   0.8348  -0.5040
 DI1  C07   C  CH2   0  -0.287  -4.1149   1.9202  -0.6151
 DI1  C08   C  CH2   0  -0.285  -4.3754   2.9831   0.4351
 DI1  C09   C  CH2   0  -0.390  -4.8312  -0.2188  -1.4726
 DI1  C10   C  CR6   0   0.158  -3.5780  -1.0019  -1.1616
 DI1  C11   C  CR16  0  -0.289  -2.4100  -0.6557  -1.8300
 DI1  C12   C  CR16  0  -0.272  -1.1983  -1.2718  -1.5622
 DI1  C13   C  CR6   0  -0.038  -1.1354  -2.2843  -0.6152
 DI1  C14   C  CR16  0  -0.310  -2.3026  -2.6785   0.0309
 DI1  C15   C  CR6   0  -0.240  -3.5075  -2.0402  -0.2194
 DI1  C16   C  CT    0   1.059  -4.7360  -2.5264   0.4995
 DI1  F17   F  F     0  -0.301  -4.4560  -3.4867   1.3878
 DI1  F18   F  F     0  -0.303  -5.3633  -1.5578   1.1704
 DI1  F19   F  F     0  -0.316  -5.6307  -3.0517  -0.3546
 DI1  C20   C  C     0   0.529   0.1256  -3.0192  -0.2961
 DI1  N21   N  NH1   0  -0.761   1.2534  -2.2742  -0.4002
 DI1  C22   C  CR6   0   0.389   2.5758  -2.6877  -0.1904
 DI1  C23   C  CR16  0  -0.316   3.0098  -3.9978  -0.3503
 DI1  C24   C  CR16  0  -0.287   4.3549  -4.2866  -0.1540
 DI1  C25   C  CR6   0   0.013   5.2919  -3.3251   0.1922
 DI1  C26   C  CH3   0  -0.712   6.7383  -3.6639   0.3941
 DI1  C27   C  CR6   0   0.349   4.8281  -2.0139   0.3441
 DI1  C28   C  CR16  0  -0.450   3.4927  -1.6946   0.1606
 DI1  O29   O  O2    0  -0.513   5.7686  -1.0941   0.6907
 DI1  C30   C  CR6   0   0.296   5.4092   0.2267   0.8230
 DI1  C31   C  CR16  0  -0.314   5.0979   0.7186   2.0805
 DI1  C32   C  CR16  0  -0.305   4.7786   2.0631   2.2535
 DI1  C33   C  CR56  0   0.414   4.7768   2.8731   1.1347
 DI1  C34   C  CR56  0   0.003   5.0851   2.3785  -0.1331
 DI1  C35   C  CH2   0  -0.620   4.9931   3.5069  -1.1088
 DI1  C36   C  CR5   0   0.516   4.5993   4.6921  -0.2396
 DI1  N37   N  NR15  0  -0.740   4.4974   4.2300   1.0388
 DI1  O38   O  O     0  -0.456   4.4074   5.8350  -0.5972
 DI1  C39   C  CR16  0  -0.367   5.4056   1.0494  -0.3015
 DI1  O40   O  O     0  -0.456   0.1066  -4.1901   0.0386
 DI1  H011  H  HCH3  0   0.222  -5.3645   6.1684   0.0185
 DI1  H012  H  HCH3  0   0.232  -5.5735   6.6082   1.7142
 DI1  H013  H  HCH3  0   0.226  -4.1563   5.7005   1.2181
 DI1  H021  H  HCH2  0   0.186  -5.8259   4.1993   2.3279
 DI1  H022  H  HCH2  0   0.226  -7.0755   4.7688   1.2316
 DI1  H041  H  HCH2  0   0.189  -6.6155   1.9277   1.4567
 DI1  H042  H  HCH2  0   0.235  -7.6843   2.7874   0.3425
 DI1  H081  H  HCH2  0   0.239  -3.6581   3.7913   0.2825
 DI1  H082  H  HCH2  0   0.188  -4.1783   2.5612   1.4370
 DI1  H051  H  HCH2  0   0.236  -7.1244   0.5214  -0.4465
 DI1  H052  H  HCH2  0   0.191  -6.6314   1.7713  -1.5938
 DI1  H071  H  HCH2  0   0.242  -3.1024   1.5390  -0.4692
 DI1  H072  H  HCH2  0   0.189  -4.1445   2.3845  -1.6171
 DI1  H091  H  HCH2  0   0.256  -5.7046  -0.8703  -1.4890
 DI1  H092  H  HCH2  0   0.233  -4.7404   0.1808  -2.4958
 DI1  H11   H  HCR6  0   0.275  -2.4502   0.1229  -2.5812
 DI1  H12   H  HCR6  0   0.276  -0.3213  -0.9658  -2.1189
 DI1  H14   H  HCR6  0   0.276  -2.2458  -3.4895   0.7426
 DI1  H21   H  HNH1  0   0.423   1.1301  -1.2790  -0.5091
 DI1  H23   H  HCR6  0   0.270   2.3334  -4.7883  -0.6323
 DI1  H28   H  HCR6  0   0.288   3.1441  -0.6772   0.2909
 DI1  H24   H  HCR6  0   0.254   4.6859  -5.3098  -0.2854
 DI1  H261  H  HCH3  0   0.244   7.3862  -3.1029  -0.2815
 DI1  H262  H  HCH3  0   0.244   7.0701  -3.4439   1.4104
 DI1  H263  H  HCH3  0   0.244   6.9104  -4.7235   0.2118
 DI1  H31   H  HCR6  0   0.276   5.1084   0.0525   2.9338
 DI1  H39   H  HCR6  0   0.275   5.6549   0.6514  -1.2776
 DI1  H32   H  HCR6  0   0.275   4.5406   2.4495   3.2352
 DI1  H37   H  HNR5  0   0.413   4.2509   4.8181   1.8210
 DI1  H351  H  HCH2  0   0.307   5.9366   3.7146  -1.6189
 DI1  H352  H  HCH2  0   0.307   4.2391   3.3475  -1.8833

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
 DI1  C01  C02   single    1.520  0.020  1.520
 DI1  C02  N03   single    1.452  0.020  1.452
 DI1  N03  C04   single    1.449  0.020  1.449
 DI1  N03  C08   single    1.449  0.020  1.449
 DI1  C04  C05   single    1.516  0.020  1.516
 DI1  C05  N06   single    1.449  0.020  1.449
 DI1  N06  C07   single    1.448  0.020  1.448
 DI1  N06  C09   single    1.450  0.020  1.450
 DI1  C07  C08   single    1.517  0.020  1.517
 DI1  C09  C10   single    1.510  0.020  1.510
 DI1  C10  C11   aromatic  1.390  0.020  1.390
 DI1  C10  C15   aromatic  1.404  0.020  1.404
 DI1  C11  C12   aromatic  1.385  0.020  1.385
 DI1  C12  C13   aromatic  1.388  0.020  1.388
 DI1  C13  C14   aromatic  1.391  0.020  1.391
 DI1  C13  C20   single    1.494  0.020  1.494
 DI1  C14  C15   aromatic  1.386  0.020  1.386
 DI1  C15  C16   single    1.504  0.020  1.504
 DI1  C16  F17   single    1.338  0.020  1.338
 DI1  C16  F18   single    1.335  0.020  1.335
 DI1  C16  F19   single    1.344  0.020  1.344
 DI1  C20  N21   single    1.356  0.020  1.356
 DI1  C20  O40   double    1.218  0.020  1.218
 DI1  N21  C22   single    1.401  0.020  1.401
 DI1  C22  C23   aromatic  1.389  0.020  1.389
 DI1  C22  C28   aromatic  1.396  0.020  1.396
 DI1  C23  C24   aromatic  1.390  0.020  1.390
 DI1  C24  C25   aromatic  1.387  0.020  1.387
 DI1  C25  C26   single    1.499  0.020  1.499
 DI1  C25  C27   aromatic  1.399  0.020  1.399
 DI1  C27  C28   aromatic  1.385  0.020  1.385
 DI1  C27  O29   single    1.360  0.020  1.360
 DI1  O29  C30   single    1.375  0.020  1.375
 DI1  C30  C31   aromatic  1.386  0.020  1.386
 DI1  C30  C39   aromatic  1.393  0.020  1.393
 DI1  C31  C32   aromatic  1.393  0.020  1.393
 DI1  C32  C33   aromatic  1.381  0.020  1.381
 DI1  C33  C34   aromatic  1.395  0.020  1.395
 DI1  C33  N37   single    1.389  0.020  1.389
 DI1  C34  C35   single    1.495  0.020  1.495
 DI1  C34  C39   aromatic  1.378  0.020  1.378
 DI1  C35  C36   single    1.522  0.020  1.522
 DI1  C36  N37   single    1.363  0.020  1.363
 DI1  C36  O38   double    1.213  0.020  1.213
 DI1  C01  H011  single    0.970  0.020  1.090
 DI1  C01  H012  single    0.970  0.020  1.090
 DI1  C01  H013  single    0.970  0.020  1.090
 DI1  C02  H021  single    0.970  0.020  1.090
 DI1  C02  H022  single    0.970  0.020  1.090
 DI1  C04  H041  single    0.970  0.020  1.090
 DI1  C04  H042  single    0.970  0.020  1.090
 DI1  C08  H081  single    0.970  0.020  1.090
 DI1  C08  H082  single    0.970  0.020  1.090
 DI1  C05  H051  single    0.970  0.020  1.090
 DI1  C05  H052  single    0.970  0.020  1.090
 DI1  C07  H071  single    0.970  0.020  1.090
 DI1  C07  H072  single    0.970  0.020  1.090
 DI1  C09  H091  single    0.970  0.020  1.090
 DI1  C09  H092  single    0.970  0.020  1.090
 DI1  C11  H11   single    0.930  0.020  1.080
 DI1  C12  H12   single    0.930  0.020  1.080
 DI1  C14  H14   single    0.930  0.020  1.080
 DI1  N21  H21   single    0.860  0.020  1.020
 DI1  C23  H23   single    0.930  0.020  1.080
 DI1  C28  H28   single    0.930  0.020  1.080
 DI1  C24  H24   single    0.930  0.020  1.080
 DI1  C26  H261  single    0.970  0.020  1.090
 DI1  C26  H262  single    0.970  0.020  1.090
 DI1  C26  H263  single    0.970  0.020  1.090
 DI1  C31  H31   single    0.930  0.020  1.080
 DI1  C39  H39   single    0.930  0.020  1.080
 DI1  C32  H32   single    0.930  0.020  1.080
 DI1  N37  H37   single    0.860  0.020  1.020
 DI1  C35  H351  single    0.970  0.020  1.090
 DI1  C35  H352  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
 DI1  H013  C01  H012  107.17  3.000
 DI1  H013  C01  H011  108.13  3.000
 DI1  H012  C01  H011  107.98  3.000
 DI1  H013  C01  C02   112.61  3.000
 DI1  H012  C01  C02   109.88  3.000
 DI1  H011  C01  C02   110.89  3.000
 DI1  H022  C02  H021  106.22  3.000
 DI1  H022  C02  N03   107.38  3.000
 DI1  H021  C02  N03   111.30  3.000
 DI1  H022  C02  C01   108.69  3.000
 DI1  H021  C02  C01   109.43  3.000
 DI1  N03   C02  C01   113.51  3.000
 DI1  C08   N03  C04   109.50  3.000
 DI1  C08   N03  C02   112.81  3.000
 DI1  C04   N03  C02   111.19  3.000
 DI1  H042  C04  H041  107.09  3.000
 DI1  H042  C04  C05   108.89  3.000
 DI1  H041  C04  C05   108.90  3.000
 DI1  H042  C04  N03   109.06  3.000
 DI1  H041  C04  N03   111.80  3.000
 DI1  C05   C04  N03   110.98  3.000
 DI1  H052  C05  H051  107.11  3.000
 DI1  H052  C05  N06   111.86  3.000
 DI1  H051  C05  N06   109.15  3.000
 DI1  H052  C05  C04   109.18  3.000
 DI1  H051  C05  C04   108.81  3.000
 DI1  N06   C05  C04   110.62  3.000
 DI1  C09   N06  C07   112.72  3.000
 DI1  C09   N06  C05   111.33  3.000
 DI1  C07   N06  C05   110.25  3.000
 DI1  H072  C07  H071  107.02  3.000
 DI1  H072  C07  C08   109.20  3.000
 DI1  H071  C07  C08   108.15  3.000
 DI1  H072  C07  N06   111.53  3.000
 DI1  H071  C07  N06   109.75  3.000
 DI1  C08   C07  N06   111.05  3.000
 DI1  H082  C08  H081  107.00  3.000
 DI1  H082  C08  C07   109.25  3.000
 DI1  H081  C08  C07   108.02  3.000
 DI1  H082  C08  N03   111.46  3.000
 DI1  H081  C08  N03   110.00  3.000
 DI1  C07   C08  N03   110.97  3.000
 DI1  H092  C09  H091  105.59  3.000
 DI1  H092  C09  C10   108.11  3.000
 DI1  H091  C09  C10   110.99  3.000
 DI1  H092  C09  N06   111.71  3.000
 DI1  H091  C09  N06   108.30  3.000
 DI1  C10   C09  N06   111.98  3.000
 DI1  C15   C10  C11   117.70  3.000
 DI1  C15   C10  C09   124.29  3.000
 DI1  C11   C10  C09   117.99  3.000
 DI1  H11   C11  C12   119.11  3.000
 DI1  H11   C11  C10   118.79  3.000
 DI1  C12   C11  C10   122.10  3.000
 DI1  H12   C12  C13   121.35  3.000
 DI1  H12   C12  C11   118.90  3.000
 DI1  C13   C12  C11   119.73  3.000
 DI1  C20   C13  C14   118.01  3.000
 DI1  C20   C13  C12   122.88  3.000
 DI1  C14   C13  C12   119.06  3.000
 DI1  H14   C14  C15   120.67  3.000
 DI1  H14   C14  C13   118.33  3.000
 DI1  C15   C14  C13   120.99  3.000
 DI1  C16   C15  C14   118.35  3.000
 DI1  C16   C15  C10   121.25  3.000
 DI1  C14   C15  C10   120.35  3.000
 DI1  F19   C16  F18   106.87  3.000
 DI1  F19   C16  F17   106.31  3.000
 DI1  F18   C16  F17   106.59  3.000
 DI1  F19   C16  C15   111.50  3.000
 DI1  F18   C16  C15   112.92  3.000
 DI1  F17   C16  C15   112.24  3.000
 DI1  O40   C20  N21   124.22  3.000
 DI1  O40   C20  C13   121.23  3.000
 DI1  N21   C20  C13   114.55  3.000
 DI1  H21   N21  C22   115.00  3.000
 DI1  H21   N21  C20   116.67  3.000
 DI1  C22   N21  C20   127.69  3.000
 DI1  C28   C22  C23   119.64  3.000
 DI1  C28   C22  N21   116.57  3.000
 DI1  C23   C22  N21   123.76  3.000
 DI1  H23   C23  C24   119.46  3.000
 DI1  H23   C23  C22   121.71  3.000
 DI1  C24   C23  C22   118.82  3.000
 DI1  H24   C24  C25   118.60  3.000
 DI1  H24   C24  C23   118.36  3.000
 DI1  C25   C24  C23   123.04  3.000
 DI1  C27   C25  C26   121.13  3.000
 DI1  C27   C25  C24   116.94  3.000
 DI1  C26   C25  C24   121.93  3.000
 DI1  H263  C26  H262  107.69  3.000
 DI1  H263  C26  H261  107.63  3.000
 DI1  H262  C26  H261  107.00  3.000
 DI1  H263  C26  C25   110.48  3.000
 DI1  H262  C26  C25   111.91  3.000
 DI1  H261  C26  C25   111.92  3.000
 DI1  O29   C27  C28   122.98  3.000
 DI1  O29   C27  C25   115.61  3.000
 DI1  C28   C27  C25   121.41  3.000
 DI1  H28   C28  C27   120.71  3.000
 DI1  H28   C28  C22   119.14  3.000
 DI1  C27   C28  C22   120.15  3.000
 DI1  C30   O29  C27   119.55  3.000
 DI1  C39   C30  C31   121.48  3.000
 DI1  C39   C30  O29   119.35  3.000
 DI1  C31   C30  O29   119.14  3.000
 DI1  H31   C31  C32   119.89  3.000
 DI1  H31   C31  C30   119.65  3.000
 DI1  C32   C31  C30   120.46  3.000
 DI1  H32   C32  C33   121.70  3.000
 DI1  H32   C32  C31   120.53  3.000
 DI1  C33   C32  C31   117.77  3.000
 DI1  N37   C33  C34   109.15  3.000
 DI1  N37   C33  C32   128.99  3.000
 DI1  C34   C33  C32   121.86  3.000
 DI1  C39   C34  C35   131.52  3.000
 DI1  C39   C34  C33   120.30  3.000
 DI1  C35   C34  C33   108.18  3.000
 DI1  H352  C35  H351  107.02  3.000
 DI1  H352  C35  C36   109.88  3.000
 DI1  H351  C35  C36   110.01  3.000
 DI1  H352  C35  C34   113.27  3.000
 DI1  H351  C35  C34   113.27  3.000
 DI1  C36   C35  C34   103.36  3.000
 DI1  O38   C36  N37   125.74  3.000
 DI1  O38   C36  C35   127.34  3.000
 DI1  N37   C36  C35   106.92  3.000
 DI1  H37   N37  C36   123.20  3.000
 DI1  H37   N37  C33   124.40  3.000
 DI1  C36   N37  C33   112.39  3.000
 DI1  H39   C39  C34   121.22  3.000
 DI1  H39   C39  C30   120.64  3.000
 DI1  C34   C39  C30   118.14  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
 DI1  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 DI1  CONST_02  C13   C14  C15  C10     0.00   0.0  0
 DI1  CONST_03  C14   C15  C10  C11     0.00   0.0  0
 DI1  CONST_04  C14   C13  C12  C11     0.00   0.0  0
 DI1  CONST_05  C15   C10  C11  C12     0.00   0.0  0
 DI1  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 DI1  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 DI1  CONST_08  C25   C27  C28  C22     0.00   0.0  0
 DI1  CONST_09  C27   C28  C22  C23     0.00   0.0  0
 DI1  CONST_10  C27   C25  C24  C23     0.00   0.0  0
 DI1  CONST_11  C28   C22  C23  C24     0.00   0.0  0
 DI1  CONST_12  C28   C27  C25  C24     0.00   0.0  0
 DI1  CONST_13  C33   C32  C31  C30     0.00   0.0  0
 DI1  CONST_14  C33   C34  C39  C30     0.00   0.0  0
 DI1  CONST_15  C34   C39  C30  C31     0.00   0.0  0
 DI1  CONST_16  C34   C33  C32  C31     0.00   0.0  0
 DI1  CONST_17  C39   C30  C31  C32     0.00   0.0  0
 DI1  CONST_18  C39   C34  C33  C32     0.00   0.0  0
 DI1  CONST_19  C35   C36  N37  C33     0.00   0.0  0
 DI1  CONST_20  C12   C11  C10  C09   180.00   0.0  0
 DI1  CONST_21  C14   C15  C10  C09   180.00   0.0  0
 DI1  CONST_22  C16   C15  C10  C11   180.00   0.0  0
 DI1  CONST_23  C20   C13  C12  C11   180.00   0.0  0
 DI1  CONST_24  C16   C15  C14  C13   180.00   0.0  0
 DI1  CONST_25  C20   C13  C14  C15   180.00   0.0  0
 DI1  CONST_26  C24   C23  C22  N21   180.00   0.0  0
 DI1  CONST_27  C27   C28  C22  N21   180.00   0.0  0
 DI1  CONST_28  O29   C27  C28  C22   180.00   0.0  0
 DI1  CONST_29  C26   C25  C24  C23   180.00   0.0  0
 DI1  CONST_30  O29   C27  C25  C24   180.00   0.0  0
 DI1  CONST_31  C28   C27  C25  C26   180.00   0.0  0
 DI1  CONST_32  C32   C31  C30  O29   180.00   0.0  0
 DI1  CONST_33  C34   C39  C30  O29   180.00   0.0  0
 DI1  CONST_34  O38   C36  N37  C33   180.00   0.0  0
 DI1  CONST_35  H12   C12  C11  C10   180.00   0.0  0
 DI1  CONST_36  H14   C14  C15  C10   180.00   0.0  0
 DI1  CONST_37  H11   C11  C12  C13   180.00   0.0  0
 DI1  CONST_38  H24   C24  C23  C22   180.00   0.0  0
 DI1  CONST_39  H28   C28  C22  C23   180.00   0.0  0
 DI1  CONST_40  H23   C23  C24  C25   180.00   0.0  0
 DI1  CONST_41  H32   C32  C31  C30   180.00   0.0  0
 DI1  CONST_42  H39   C39  C30  C31   180.00   0.0  0
 DI1  CONST_43  H31   C31  C32  C33   180.00   0.0  0
 DI1  CONST_44  H37   N37  C36  C35   180.00   0.0  0
 DI1  CONST_45  C22   N21  C20  C13   180.00   0.0  0
 DI1  CONST_49  O40   C20  N21  C22     0.00   0.0  0
 DI1  Var_01    N06   C05  C04  N03    58.05  30.0  1
 DI1  Var_02    N06   C07  C08  N03   -57.18  30.0  1
 DI1  Var_03    C07   C08  N03  C04    57.30  30.0  1
 DI1  Var_04    C07   N06  C05  C04   -56.61  30.0  1
 DI1  Var_05    C08   N03  C04  C05   -57.87  30.0  1
 DI1  Var_06    C08   C07  N06  C05    56.30  30.0  1
 DI1  Var_07    C10   C09  N06  C05  -165.02  30.0  3
 DI1  Var_08    C11   C10  C09  N06   -97.11  30.0  2
 DI1  Var_09    C31   C30  O29  C27    95.72  30.0  2
 DI1  Var_10    H351  C35  C34  C33   119.10  30.0  1
 DI1  Var_11    C04   N03  C02  C01  -169.26  30.0  3
 DI1  Var_12    F17   C16  C15  C10  -177.85  30.0  2
 DI1  Var_13    N21   C20  C13  C12    32.94  30.0  2
 DI1  Var_14    H261  C26  C25  C24   121.02  30.0  2
 DI1  Var_15    H011  C01  C02  N03    53.32  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
 DI1  plan-1  C09  0.020
 DI1  plan-1  C10  0.020
 DI1  plan-1  C11  0.020
 DI1  plan-1  C12  0.020
 DI1  plan-1  C13  0.020
 DI1  plan-1  C14  0.020
 DI1  plan-1  C15  0.020
 DI1  plan-1  C16  0.020
 DI1  plan-1  C20  0.020
 DI1  plan-1  H11  0.020
 DI1  plan-1  H12  0.020
 DI1  plan-1  H14  0.020
 DI1  plan-2  N21  0.020
 DI1  plan-2  C22  0.020
 DI1  plan-2  C23  0.020
 DI1  plan-2  C24  0.020
 DI1  plan-2  C25  0.020
 DI1  plan-2  C26  0.020
 DI1  plan-2  C27  0.020
 DI1  plan-2  C28  0.020
 DI1  plan-2  O29  0.020
 DI1  plan-2  H23  0.020
 DI1  plan-2  H28  0.020
 DI1  plan-2  H24  0.020
 DI1  plan-3  C13  0.020
 DI1  plan-3  C20  0.020
 DI1  plan-3  N21  0.020
 DI1  plan-3  C22  0.020
 DI1  plan-3  O40  0.020
 DI1  plan-3  H21  0.020
 DI1  plan-4  O29  0.020
 DI1  plan-4  C30  0.020
 DI1  plan-4  C31  0.020
 DI1  plan-4  C32  0.020
 DI1  plan-4  C33  0.020
 DI1  plan-4  C34  0.020
 DI1  plan-4  C35  0.020
 DI1  plan-4  C36  0.020
 DI1  plan-4  N37  0.020
 DI1  plan-4  O38  0.020
 DI1  plan-4  C39  0.020
 DI1  plan-4  H31  0.020
 DI1  plan-4  H39  0.020
 DI1  plan-4  H32  0.020
 DI1  plan-4  H37  0.020

