# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:29:36 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 6,7-dimethyl-3-[(methyl{2-[methyl({1-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl}methyl)amino]ethyl}amino)methyl]-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCN(C)Cc1cn(c2cccc(c2)C(F)(F)F)c3ccccc13)CC4=COc5cc(C)c(C)cc5C4=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
 307  307  6,7-dimethyl-3-[(methyl{2-[methyl({1-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl}methyl)amino]ethyl}amino)methyl]-4H-chromen-4-one  ligand  72  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_307
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
 307  F9    F  F     0  -0.313  -6.6035   3.6927   0.3236
 307  C7    C  CT    0   1.055  -7.6192   2.8189   0.2736
 307  F10   F  F     0  -0.301  -8.6617   3.4608  -0.2584
 307  F8    F  F     0  -0.312  -7.9381   2.5336   1.5435
 307  C6    C  CR6   0  -0.181  -7.2473   1.5871  -0.4927
 307  C11   C  CR16  0  -0.324  -6.2471   0.7717   0.0243
 307  C5    C  CR16  0  -0.291  -7.8798   1.2590  -1.6826
 307  C4    C  CR16  0  -0.237  -7.4949   0.1107  -2.3620
 307  C3    C  CR16  0  -0.294  -6.4842  -0.6960  -1.8697
 307  C1    C  CR6   0   0.359  -5.8618  -0.3670  -0.6682
 307  N2    N  NR5   0  -0.646  -4.8289  -1.1709  -0.1573
 307  C12   C  CR15  0  -0.071  -3.6179  -0.6977   0.2991
 307  C16   C  CR56  0   0.344  -4.8528  -2.5392   0.0020
 307  C20   C  CR16  0  -0.297  -5.8597  -3.4657  -0.2615
 307  C19   C  CR16  0  -0.281  -5.5942  -4.7930   0.0189
 307  C18   C  CR16  0  -0.265  -4.3601  -5.1936   0.5539
 307  C15   C  CR56  0   0.039  -3.6158  -2.9178   0.5630
 307  C17   C  CR16  0  -0.378  -3.3733  -4.2687   0.8320
 307  C13   C  CR5   0  -0.017  -2.8442  -1.7239   0.7450
 307  C14   C  CH2   0  -0.369  -1.4501  -1.6115   1.2741
 307  N21   N  NT    0  -0.409  -0.5061  -1.1483   0.2670
 307  C22   C  CH3   0  -0.532  -0.3799  -2.1140  -0.8054
 307  C23   C  CH2   0  -0.281   0.7743  -0.8091   0.8626
 307  C24   C  CH2   0  -0.273   1.6151   0.0693  -0.0567
 307  N25   N  NT    0  -0.429   2.9114   0.3904   0.5151
 307  C28   C  CH3   0  -0.539   2.8096   1.2705   1.6642
 307  C26   C  CH2   0  -0.291   3.8210   0.9392  -0.4710
 307  C27   C  CR6   0  -0.214   5.2664   0.7022  -0.1281
 307  C29   C  CR16  0   0.046   5.6333  -0.2207   0.7776
 307  O30   O  O     0  -0.430   6.8957  -0.5024   1.1135
 307  C31   C  CR66  0   0.367   7.9067   0.1640   0.5149
 307  C32   C  CR66  0  -0.116   7.6638   1.1368  -0.4460
 307  C35   C  CR16  0  -0.347   8.7663   1.7806  -1.0214
 307  C33   C  CR6   0   0.426   6.2887   1.4585  -0.8333
 307  O34   O  OC    0  -0.439   6.0211   2.2946  -1.6884
 307  C40   C  CR16  0  -0.382   9.2034  -0.1653   0.8991
 307  C38   C  CR6   0   0.076  10.2811   0.4787   0.3222
 307  C39   C  CH3   0  -0.738  11.6767   0.1218   0.7325
 307  C36   C  CR6   0   0.084  10.0602   1.4737  -0.6593
 307  C37   C  CH3   0  -0.737  11.2192   2.1797  -1.2961
 307  H11   H  HCR6  0   0.292  -5.7697   1.0064   0.9678
 307  H5    H  HCR6  0   0.277  -8.6631   1.8804  -2.0928
 307  H4    H  HCR6  0   0.278  -7.9771  -0.1467  -3.2949
 307  H3    H  HCR6  0   0.291  -6.1667  -1.5681  -2.4259
 307  H12   H  HCR5  0   0.296  -3.3903   0.3558   0.2408
 307  H20   H  HCR6  0   0.268  -6.8180  -3.1684  -0.6664
 307  H19   H  HCR6  0   0.253  -6.3552  -5.5369  -0.1776
 307  H18   H  HCR6  0   0.250  -4.1849  -6.2425   0.7551
 307  H17   H  HCR6  0   0.244  -2.4282  -4.5857   1.2560
 307  H141  H  HCH2  0   0.207  -1.1451  -2.5816   1.7025
 307  H142  H  HCH2  0   0.250  -1.4331  -0.8984   2.1023
 307  H221  H  HCH3  0   0.244  -1.3574  -2.3204  -1.2416
 307  H222  H  HCH3  0   0.237   0.2527  -1.7311  -1.6052
 307  H223  H  HCH3  0   0.191   0.0461  -3.0726  -0.4683
 307  H231  H  HCH2  0   0.194   1.3579  -1.7029   1.1417
 307  H232  H  HCH2  0   0.232   0.5674  -0.2719   1.7910
 307  H241  H  HCH2  0   0.193   1.0366   0.9730  -0.3110
 307  H242  H  HCH2  0   0.234   1.7968  -0.4589  -0.9949
 307  H281  H  HCH3  0   0.240   3.8020   1.5112   2.0453
 307  H282  H  HCH3  0   0.203   2.3060   2.2189   1.4232
 307  H283  H  HCH3  0   0.241   2.2644   0.7952   2.4782
 307  H261  H  HCH2  0   0.259   3.6217   0.4713  -1.4395
 307  H262  H  HCH2  0   0.222   3.6616   2.0171  -0.6278
 307  H29   H  HCR6  0   0.298   4.9213  -0.8246   1.3238
 307  H35   H  HCR6  0   0.258   8.5883   2.5405  -1.7725
 307  H40   H  HCR6  0   0.274   9.3569  -0.9293   1.6514
 307  H391  H  HCH3  0   0.253  12.2566  -0.2458  -0.1166
 307  H392  H  HCH3  0   0.253  12.2105   0.9903   1.1232
 307  H393  H  HCH3  0   0.259  11.6820  -0.6490   1.5007
 307  H371  H  HCH3  0   0.247  11.8762   1.4809  -1.8175
 307  H372  H  HCH3  0   0.256  10.8794   2.9187  -2.0195
 307  H373  H  HCH3  0   0.247  11.8312   2.6972  -0.5550

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
 307  F9   C7    single    1.341  0.020  1.341
 307  C7   F10   single    1.335  0.020  1.335
 307  C7   F8    single    1.340  0.020  1.340
 307  C7   C6    single    1.498  0.020  1.498
 307  C6   C11   aromatic  1.390  0.020  1.390
 307  C6   C5    aromatic  1.387  0.020  1.387
 307  C11  C1    aromatic  1.387  0.020  1.387
 307  C11  H11   single    0.930  0.020  1.080
 307  C5   C4    aromatic  1.389  0.020  1.389
 307  C5   H5    single    0.930  0.020  1.080
 307  C4   C3    aromatic  1.384  0.020  1.384
 307  C4   H4    single    0.930  0.020  1.080
 307  C3   C1    aromatic  1.393  0.020  1.393
 307  C3   H3    single    0.930  0.020  1.080
 307  C1   N2    single    1.405  0.020  1.405
 307  N2   C12   aromatic  1.378  0.020  1.378
 307  N2   C16   aromatic  1.378  0.020  1.378
 307  C12  C13   aromatic  1.360  0.020  1.360
 307  C12  H12   single    0.930  0.020  1.080
 307  C16  C20   aromatic  1.393  0.020  1.393
 307  C16  C15   aromatic  1.410  0.020  1.410
 307  C20  C19   aromatic  1.382  0.020  1.382
 307  C20  H20   single    0.930  0.020  1.080
 307  C19  C18   aromatic  1.403  0.020  1.403
 307  C19  H19   single    0.930  0.020  1.080
 307  C18  C17   aromatic  1.381  0.020  1.381
 307  C18  H18   single    0.930  0.020  1.080
 307  C15  C17   aromatic  1.399  0.020  1.399
 307  C15  C13   aromatic  1.433  0.020  1.433
 307  C17  H17   single    0.930  0.020  1.080
 307  C13  C14   single    1.495  0.020  1.495
 307  C14  N21   single    1.456  0.020  1.456
 307  C14  H141  single    0.970  0.020  1.090
 307  C14  H142  single    0.970  0.020  1.090
 307  N21  C22   single    1.449  0.020  1.449
 307  N21  C23   single    1.452  0.020  1.452
 307  C22  H221  single    0.970  0.020  1.090
 307  C22  H222  single    0.970  0.020  1.090
 307  C22  H223  single    0.970  0.020  1.090
 307  C23  C24   single    1.524  0.020  1.524
 307  C23  H231  single    0.970  0.020  1.090
 307  C23  H232  single    0.970  0.020  1.090
 307  C24  N25   single    1.453  0.020  1.453
 307  C24  H241  single    0.970  0.020  1.090
 307  C24  H242  single    0.970  0.020  1.090
 307  N25  C28   single    1.451  0.020  1.451
 307  N25  C26   single    1.450  0.020  1.450
 307  C28  H281  single    0.970  0.020  1.090
 307  C28  H282  single    0.970  0.020  1.090
 307  C28  H283  single    0.970  0.020  1.090
 307  C26  C27   single    1.504  0.020  1.504
 307  C26  H261  single    0.970  0.020  1.090
 307  C26  H262  single    0.970  0.020  1.090
 307  C27  C29   aromatic  1.344  0.020  1.344
 307  C27  C33   aromatic  1.454  0.020  1.454
 307  C29  O30   aromatic  1.336  0.020  1.336
 307  C29  H29   single    0.930  0.020  1.080
 307  O30  C31   aromatic  1.351  0.020  1.351
 307  C31  C32   aromatic  1.389  0.020  1.389
 307  C31  C40   aromatic  1.392  0.020  1.392
 307  C32  C35   aromatic  1.400  0.020  1.400
 307  C32  C33   aromatic  1.464  0.020  1.464
 307  C35  C36   aromatic  1.378  0.020  1.378
 307  C35  H35   single    0.930  0.020  1.080
 307  C33  O34   double    1.226  0.020  1.226
 307  C40  C38   aromatic  1.382  0.020  1.382
 307  C40  H40   single    0.930  0.020  1.080
 307  C38  C39   single    1.498  0.020  1.498
 307  C38  C36   aromatic  1.415  0.020  1.415
 307  C39  H391  single    0.970  0.020  1.090
 307  C39  H392  single    0.970  0.020  1.090
 307  C39  H393  single    0.970  0.020  1.090
 307  C36  C37   single    1.499  0.020  1.499
 307  C37  H371  single    0.970  0.020  1.090
 307  C37  H372  single    0.970  0.020  1.090
 307  C37  H373  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
 307  C6    C7   F8    111.65  3.000
 307  C6    C7   F10   112.68  3.000
 307  F8    C7   F10   107.11  3.000
 307  C6    C7   F9    111.53  3.000
 307  F8    C7   F9    106.48  3.000
 307  F10   C7   F9    107.04  3.000
 307  C5    C6   C11   120.56  3.000
 307  C5    C6   C7    121.35  3.000
 307  C11   C6   C7    118.09  3.000
 307  H11   C11  C1    119.36  3.000
 307  H11   C11  C6    120.93  3.000
 307  C1    C11  C6    119.71  3.000
 307  H5    C5   C4    119.38  3.000
 307  H5    C5   C6    121.34  3.000
 307  C4    C5   C6    119.27  3.000
 307  H4    C4   C3    119.60  3.000
 307  H4    C4   C5    119.70  3.000
 307  C3    C4   C5    120.70  3.000
 307  H3    C3   C1    120.19  3.000
 307  H3    C3   C4    120.09  3.000
 307  C1    C3   C4    119.71  3.000
 307  N2    C1   C3    120.47  3.000
 307  N2    C1   C11   119.49  3.000
 307  C3    C1   C11   120.03  3.000
 307  C16   N2   C12   108.55  3.000
 307  C16   N2   C1    126.69  3.000
 307  C12   N2   C1    124.75  3.000
 307  H12   C12  C13   129.35  3.000
 307  H12   C12  N2    120.18  3.000
 307  C13   C12  N2    110.45  3.000
 307  C15   C16  C20   122.05  3.000
 307  C15   C16  N2    107.30  3.000
 307  C20   C16  N2    130.62  3.000
 307  H20   C20  C19   120.66  3.000
 307  H20   C20  C16   121.87  3.000
 307  C19   C20  C16   117.47  3.000
 307  H19   C19  C18   119.43  3.000
 307  H19   C19  C20   119.22  3.000
 307  C18   C19  C20   121.35  3.000
 307  H18   C18  C17   119.74  3.000
 307  H18   C18  C19   119.33  3.000
 307  C17   C18  C19   120.93  3.000
 307  C13   C15  C17   133.38  3.000
 307  C13   C15  C16   107.41  3.000
 307  C17   C15  C16   119.21  3.000
 307  H17   C17  C15   120.61  3.000
 307  H17   C17  C18   120.42  3.000
 307  C15   C17  C18   118.97  3.000
 307  C14   C13  C15   127.55  3.000
 307  C14   C13  C12   126.12  3.000
 307  C15   C13  C12   106.30  3.000
 307  H142  C14  H141  105.97  3.000
 307  H142  C14  N21   107.85  3.000
 307  H141  C14  N21   111.65  3.000
 307  H142  C14  C13   109.37  3.000
 307  H141  C14  C13   109.20  3.000
 307  N21   C14  C13   112.56  3.000
 307  C23   N21  C22   112.49  3.000
 307  C23   N21  C14   111.24  3.000
 307  C22   N21  C14   110.88  3.000
 307  H223  C22  H222  107.81  3.000
 307  H223  C22  H221  107.72  3.000
 307  H222  C22  H221  107.06  3.000
 307  H223  C22  N21   112.78  3.000
 307  H222  C22  N21   111.09  3.000
 307  H221  C22  N21   110.14  3.000
 307  H232  C23  H231  106.47  3.000
 307  H232  C23  C24   109.49  3.000
 307  H231  C23  C24   109.13  3.000
 307  H232  C23  N21   107.24  3.000
 307  H231  C23  N21   112.39  3.000
 307  C24   C23  N21   111.93  3.000
 307  H242  C24  H241  106.60  3.000
 307  H242  C24  N25   107.26  3.000
 307  H241  C24  N25   112.20  3.000
 307  H242  C24  C23   109.34  3.000
 307  H241  C24  C23   108.78  3.000
 307  N25   C24  C23   112.47  3.000
 307  C26   N25  C28   110.68  3.000
 307  C26   N25  C24   112.08  3.000
 307  C28   N25  C24   112.53  3.000
 307  H283  C28  H282  108.11  3.000
 307  H283  C28  H281  106.91  3.000
 307  H282  C28  H281  107.63  3.000
 307  H283  C28  N25   111.25  3.000
 307  H282  C28  N25   112.42  3.000
 307  H281  C28  N25   110.30  3.000
 307  H262  C26  H261  105.45  3.000
 307  H262  C26  C27   109.02  3.000
 307  H261  C26  C27   108.03  3.000
 307  H262  C26  N25   112.13  3.000
 307  H261  C26  N25   109.03  3.000
 307  C27   C26  N25   112.85  3.000
 307  C33   C27  C29   119.47  3.000
 307  C33   C27  C26   118.89  3.000
 307  C29   C27  C26   121.60  3.000
 307  H29   C29  O30   112.16  3.000
 307  H29   C29  C27   122.95  3.000
 307  O30   C29  C27   124.89  3.000
 307  C31   O30  C29   119.45  3.000
 307  C40   C31  C32   121.31  3.000
 307  C40   C31  O30   117.27  3.000
 307  C32   C31  O30   121.42  3.000
 307  C33   C32  C35   121.98  3.000
 307  C33   C32  C31   120.08  3.000
 307  C35   C32  C31   117.94  3.000
 307  H35   C35  C36   119.52  3.000
 307  H35   C35  C32   118.56  3.000
 307  C36   C35  C32   121.92  3.000
 307  O34   C33  C32   122.65  3.000
 307  O34   C33  C27   122.66  3.000
 307  C32   C33  C27   114.69  3.000
 307  H40   C40  C38   120.55  3.000
 307  H40   C40  C31   119.38  3.000
 307  C38   C40  C31   120.08  3.000
 307  C36   C38  C39   120.20  3.000
 307  C36   C38  C40   119.71  3.000
 307  C39   C38  C40   120.09  3.000
 307  H393  C39  H392  107.96  3.000
 307  H393  C39  H391  107.93  3.000
 307  H392  C39  H391  106.64  3.000
 307  H393  C39  C38   111.52  3.000
 307  H392  C39  C38   111.35  3.000
 307  H391  C39  C38   111.23  3.000
 307  C37   C36  C38   120.34  3.000
 307  C37   C36  C35   120.62  3.000
 307  C38   C36  C35   119.04  3.000
 307  H373  C37  H372  107.72  3.000
 307  H373  C37  H371  106.88  3.000
 307  H372  C37  H371  107.76  3.000
 307  H373  C37  C36   111.61  3.000
 307  H372  C37  C36   111.14  3.000
 307  H371  C37  C36   111.51  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
 307  CONST_01  C3    C1   C11  C6      0.00   0.0  0
 307  CONST_02  N2    C1   C11  C6    180.00   0.0  0
 307  CONST_03  C3    C4   C5   C6      0.00   0.0  0
 307  CONST_04  C4    C5   C6   C11     0.00   0.0  0
 307  CONST_05  C4    C3   C1   C11     0.00   0.0  0
 307  CONST_08  C1    C11  C6   C5      0.00   0.0  0
 307  CONST_09  C1    C3   C4   C5      0.00   0.0  0
 307  CONST_10  N2    C1   C3   C4    180.00   0.0  0
 307  CONST_13  C13   C12  N2   C1    180.00   0.0  0
 307  CONST_14  C20   C16  N2   C1      0.00   0.0  0
 307  CONST_15  C15   C16  N2   C1    180.00   0.0  0
 307  CONST_16  C15   C13  C12  N2      0.00   0.0  0
 307  CONST_17  C19   C20  C16  N2    180.00   0.0  0
 307  CONST_18  C17   C15  C16  N2    180.00   0.0  0
 307  CONST_19  C13   C15  C16  N2      0.00   0.0  0
 307  CONST_20  C20   C16  N2   C12   180.00   0.0  0
 307  CONST_21  C15   C16  N2   C12     0.00   0.0  0
 307  CONST_22  C16   C15  C13  C12     0.00   0.0  0
 307  CONST_23  C17   C15  C13  C12   180.00   0.0  0
 307  CONST_24  C13   C12  N2   C16     0.00   0.0  0
 307  CONST_25  C18   C19  C20  C16     0.00   0.0  0
 307  CONST_26  C18   C17  C15  C16     0.00   0.0  0
 307  CONST_27  C17   C15  C16  C20     0.00   0.0  0
 307  CONST_28  C13   C15  C16  C20   180.00   0.0  0
 307  CONST_29  C17   C18  C19  C20     0.00   0.0  0
 307  CONST_30  C15   C16  C20  C19     0.00   0.0  0
 307  CONST_31  C15   C17  C18  C19     0.00   0.0  0
 307  CONST_32  C13   C15  C17  C18   180.00   0.0  0
 307  CONST_33  C31   O30  C29  C27     0.00   0.0  0
 307  CONST_34  C31   C32  C33  C27     0.00   0.0  0
 307  CONST_35  C35   C32  C33  C27   180.00   0.0  0
 307  CONST_36  C32   C33  C27  C29     0.00   0.0  0
 307  CONST_37  C32   C31  O30  C29     0.00   0.0  0
 307  CONST_38  C40   C31  O30  C29   180.00   0.0  0
 307  CONST_39  C33   C27  C29  O30     0.00   0.0  0
 307  CONST_40  C35   C32  C31  O30   180.00   0.0  0
 307  CONST_41  C33   C32  C31  O30     0.00   0.0  0
 307  CONST_42  C38   C40  C31  O30   180.00   0.0  0
 307  CONST_43  C36   C35  C32  C31     0.00   0.0  0
 307  CONST_44  C36   C38  C40  C31     0.00   0.0  0
 307  CONST_45  C38   C40  C31  C32     0.00   0.0  0
 307  CONST_46  C38   C36  C35  C32     0.00   0.0  0
 307  CONST_47  C40   C31  C32  C35     0.00   0.0  0
 307  CONST_48  C40   C38  C36  C35     0.00   0.0  0
 307  CONST_49  C40   C31  C32  C33   180.00   0.0  0
 307  CONST_50  C36   C35  C32  C33   180.00   0.0  0
 307  CONST_51  C1    C11  C6   C7    180.00   0.0  0
 307  CONST_52  C4    C5   C6   C7    180.00   0.0  0
 307  CONST_53  C14   C13  C12  N2    180.00   0.0  0
 307  CONST_54  C14   C13  C15  C16   180.00   0.0  0
 307  CONST_55  C14   C13  C15  C17     0.00   0.0  0
 307  CONST_56  O30   C29  C27  C26   180.00   0.0  0
 307  CONST_57  C32   C33  C27  C26   180.00   0.0  0
 307  CONST_58  O34   C33  C27  C29   180.00   0.0  0
 307  CONST_59  O34   C33  C32  C31   180.00   0.0  0
 307  CONST_60  C39   C38  C40  C31   180.00   0.0  0
 307  CONST_61  C37   C36  C35  C32   180.00   0.0  0
 307  CONST_62  O34   C33  C32  C35     0.00   0.0  0
 307  CONST_63  C39   C38  C36  C35   180.00   0.0  0
 307  CONST_64  C37   C36  C38  C40   180.00   0.0  0
 307  CONST_65  H4    C4   C5   C6    180.00   0.0  0
 307  CONST_66  H5    C5   C6   C11   180.00   0.0  0
 307  CONST_67  H3    C3   C1   C11   180.00   0.0  0
 307  CONST_68  H11   C11  C6   C5    180.00   0.0  0
 307  CONST_69  H12   C12  N2   C1      0.00   0.0  0
 307  CONST_70  H20   C20  C16  N2      0.00   0.0  0
 307  CONST_71  H19   C19  C20  C16   180.00   0.0  0
 307  CONST_72  H17   C17  C15  C16   180.00   0.0  0
 307  CONST_73  H18   C18  C19  C20   180.00   0.0  0
 307  CONST_74  H40   C40  C31  O30     0.00   0.0  0
 307  CONST_75  H29   C29  O30  C31   180.00   0.0  0
 307  CONST_76  H35   C35  C32  C31   180.00   0.0  0
 307  Var_01    C11   C6   C7   F9     64.80  30.0  2
 307  Var_02    N21   C14  C13  C12   -64.25  30.0  2
 307  Var_03    C29   C27  C26  N25    17.01  30.0  2
 307  Var_04    H371  C37  C36  C35  -119.58  30.0  2
 307  Var_05    H391  C39  C38  C40   119.77  30.0  2
 307  Var_06    C22   N21  C14  C13   -64.79  30.0  3
 307  Var_07    C27   C26  N25  C24  -153.82  30.0  3
 307  Var_08    C24   C23  N21  C14  -162.10  30.0  3
 307  Var_09    N25   C24  C23  N21  -178.68  30.0  3
 307  Var_10    C28   N25  C24  C23   -68.47  30.0  3
 307  Var_11    H221  C22  N21  C14    56.24  30.0  3
 307  Var_12    H281  C28  N25  C24  -178.31  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
 307  plan-1  C7   0.020
 307  plan-1  C6   0.020
 307  plan-1  C11  0.020
 307  plan-1  C5   0.020
 307  plan-1  C4   0.020
 307  plan-1  C3   0.020
 307  plan-1  C1   0.020
 307  plan-1  N2   0.020
 307  plan-1  H11  0.020
 307  plan-1  H5   0.020
 307  plan-1  H4   0.020
 307  plan-1  H3   0.020
 307  plan-2  C1   0.020
 307  plan-2  N2   0.020
 307  plan-2  C12  0.020
 307  plan-2  C16  0.020
 307  plan-2  C20  0.020
 307  plan-2  C19  0.020
 307  plan-2  C18  0.020
 307  plan-2  C15  0.020
 307  plan-2  C17  0.020
 307  plan-2  C13  0.020
 307  plan-2  C14  0.020
 307  plan-2  H12  0.020
 307  plan-2  H20  0.020
 307  plan-2  H19  0.020
 307  plan-2  H18  0.020
 307  plan-2  H17  0.020
 307  plan-3  O30  0.020
 307  plan-3  C31  0.020
 307  plan-3  C32  0.020
 307  plan-3  C35  0.020
 307  plan-3  C33  0.020
 307  plan-3  C40  0.020
 307  plan-3  C38  0.020
 307  plan-3  C39  0.020
 307  plan-3  C36  0.020
 307  plan-3  C37  0.020
 307  plan-3  H35  0.020
 307  plan-3  H40  0.020
 307  plan-4  C27  0.020
 307  plan-4  C32  0.020
 307  plan-4  C33  0.020
 307  plan-4  O34  0.020

