# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:04:21 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc5)c(CC(C)(C)C(O)=O)c(C)c4c3
#
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
 4DV  4DV  '3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid'  ligand  69  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4DV
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
 4DV  O1   O   O      0  -0.542  -6.4883   2.7759  -1.1257
 4DV  C7   C   C1     0  -0.333   0.9082  -0.9498   1.5964
 4DV  O2   O   OC    -1  -0.720  -6.4805   4.4290   0.3564
 4DV  C6   C   C      0   0.059   1.5938  -0.1380   0.6698
 4DV  C1   C   CR5    0   0.335  -2.7200   1.2427  -0.1053
 4DV  N1   N   NR5    0  -0.611  -2.5080   0.2763   0.8694
 4DV  C5   C   C1     0  -0.471   0.8746   0.7429  -0.1275
 4DV  C4   C   CR5    0   0.134  -0.5125   0.8166   0.0005
 4DV  C2   C   CR5    0  -0.007  -1.5153   1.5920  -0.6600
 4DV  C32  C   CR6    0  -0.059  -5.3688  -3.4045  -1.1094
 4DV  C31  C   CR16   0  -0.196  -4.0547  -3.0302  -1.3399
 4DV  C30  C   CR16   0  -0.157  -3.4606  -2.0944  -0.5060
 4DV  C33  C   CR16   0  -0.233  -6.0939  -2.8558  -0.0638
 4DV  C34  C   CR16   0  -0.244  -5.4848  -1.9188   0.7576
 4DV  C29  C   CR6    0   0.067  -4.1651  -1.5301   0.5521
 4DV  C28  C   CH2    0  -0.369  -3.5289  -0.5301   1.4877
 4DV  C9   C   CR5    0   0.446  -1.1697  -0.0005   0.9409
 4DV  C23  C   CH2    0  -0.524  -4.0842   1.7501  -0.4418
 4DV  C24  C   CT     0  -0.147  -4.5683   3.0065   0.3210
 4DV  C27  C   C      0   0.445  -5.9727   3.4348  -0.2015
 4DV  C26  C   CH3    0  -0.683  -4.6815   2.7391   1.8230
 4DV  C25  C   CH3    0  -0.639  -3.6006   4.1723   0.1086
 4DV  C8   C   C1     0  -0.329  -0.4648  -0.8978   1.7402
 4DV  C10  C   C      0   0.216   3.0616  -0.2280   0.5500
 4DV  C15  C   C1     0  -0.367   3.8734  -0.3975   1.6731
 4DV  C14  C   C1     0  -0.278   5.2512  -0.4659   1.5493
 4DV  C13  C   C      0  -0.152   5.8820  -0.3670   0.3098
 4DV  C12  C   C      0   0.617   5.0513  -0.2175  -0.7905
 4DV  F1   F   F      0  -0.346   5.6061  -0.1711  -2.0135
 4DV  C11  C   C1     0  -0.559   3.6778  -0.1432  -0.6992
 4DV  C16  C   CR6    0   0.301   7.3544  -0.4600   0.1872
 4DV  C21  C   CR6    0  -0.060   8.1281   0.6208  -0.2593
 4DV  C22  C   CH3    0  -0.715   7.5147   1.9338  -0.6522
 4DV  C20  C   CR16   0  -0.214   9.5116   0.4638  -0.3196
 4DV  C19  C   CR16   0  -0.316  10.1267  -0.7240   0.0483
 4DV  C18  C   CR16   0  -0.205   9.3570  -1.7860   0.4999
 4DV  C17  C   CR16   0  -0.328   7.9790  -1.6466   0.5686
 4DV  H1   H   H      0   0.235   1.4671  -1.6557   2.1979
 4DV  H3   H   H      0   0.186   1.3878   1.3872  -0.8327
 4DV  H4   H   HCH3   0   0.237  -0.6036   2.1344  -2.5199
 4DV  H5   H   HCH3   0   0.214  -2.1660   2.8925  -2.2442
 4DV  H6   H   HCH3   0   0.225  -0.7476   3.4687  -1.3874
 4DV  H7   H   HCR6   0   0.246  -3.4952  -3.4603  -2.1594
 4DV  H8   H   HCR6   0   0.244  -2.4341  -1.8084  -0.6979
 4DV  H9   H   HCR6   0   0.248  -7.1220  -3.1446   0.1068
 4DV  H10  H   HCR6   0   0.242  -6.0578  -1.4824   1.5672
 4DV  H11  H   HCH2   0   0.295  -3.0762  -1.0547   2.3307
 4DV  H12  H   HCH2   0   0.266  -4.2961   0.1074   1.9236
 4DV  H13  H   HCH2   0   0.197  -4.0973   1.9778  -1.5092
 4DV  H14  H   HCH2   0   0.272  -4.8197   0.9529  -0.3105
 4DV  H15  H   HCH3   0   0.239  -3.7230   2.4432   2.2565
 4DV  H16  H   HCH3   0   0.251  -5.0098   3.6380   2.3435
 4DV  H17  H   HCH3   0   0.219  -5.4098   1.9543   2.0429
 4DV  H18  H   HCH3   0   0.215  -3.4951   4.4214  -0.9492
 4DV  H19  H   HCH3   0   0.208  -3.9576   5.0627   0.6252
 4DV  H20  H   HCH3   0   0.221  -2.6062   3.9377   0.4937
 4DV  H21  H   H      0   0.230  -0.9585  -1.5479   2.4519
 4DV  H22  H   H      0   0.250   3.4295  -0.4522   2.6590
 4DV  H23  H   H      0   0.242   5.8612  -0.5827   2.4364
 4DV  H24  H   H      0   0.238   3.0897  -0.0516  -1.6036
 4DV  H25  H   HCH3   0   0.243   6.6837   2.2094  -0.0029
 4DV  H26  H   HCH3   0   0.246   8.2523   2.7338  -0.6067
 4DV  H27  H   HCH3   0   0.227   7.1308   1.9073  -1.6731
 4DV  H28  H   HCR6   0   0.242  10.1191   1.2968  -0.6538
 4DV  H29  H   HCR6   0   0.226  11.2038  -0.8147  -0.0100
 4DV  H30  H   HCR6   0   0.242   9.8225  -2.7161   0.7983
 4DV  H31  H   HCR6   0   0.184   7.3734  -2.4745   0.9165
 4DV  C3   C   CH3    0  -0.763  -1.2488   2.5695  -1.7537
 4DV  CL1  CL  CL     0  -0.084  -6.1189  -4.5708  -2.1512

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
 4DV  C20  C19  aromatic  1.387  0.020  1.387
 4DV  C20  C21  aromatic  1.394  0.020  1.394
 4DV  C19  C18  aromatic  1.387  0.020  1.387
 4DV  C22  C21  single    1.502  0.020  1.502
 4DV  C21  C16  aromatic  1.402  0.020  1.402
 4DV  C18  C17  aromatic  1.387  0.020  1.387
 4DV  C16  C17  aromatic  1.394  0.020  1.394
 4DV  C16  C13  single    1.480  0.020  1.480
 4DV  C13  C14  aromatic  1.394  0.020  1.394
 4DV  C13  C12  aromatic  1.387  0.020  1.387
 4DV  F1   C12  single    1.344  0.020  1.344
 4DV  C14  C15  aromatic  1.385  0.020  1.385
 4DV  C12  C11  aromatic  1.379  0.020  1.379
 4DV  C15  C10  aromatic  1.396  0.020  1.396
 4DV  C11  C10  aromatic  1.395  0.020  1.395
 4DV  C10  C6   single    1.476  0.020  1.476
 4DV  C6   C5   aromatic  1.389  0.020  1.389
 4DV  C6   C7   aromatic  1.410  0.020  1.410
 4DV  C5   C4   aromatic  1.395  0.020  1.395
 4DV  C3   C2   single    1.491  0.020  1.491
 4DV  C7   C8   aromatic  1.381  0.020  1.381
 4DV  C4   C2   aromatic  1.429  0.020  1.429
 4DV  C4   C9   aromatic  1.409  0.020  1.409
 4DV  C2   C1   aromatic  1.372  0.020  1.372
 4DV  C8   C9   aromatic  1.393  0.020  1.393
 4DV  C9   N1   aromatic  1.368  0.020  1.368
 4DV  C25  C24  single    1.530  0.020  1.530
 4DV  C1   N1   aromatic  1.389  0.020  1.389
 4DV  C1   C23  single    1.494  0.020  1.494
 4DV  N1   C28  single    1.440  0.020  1.440
 4DV  C23  C24  single    1.548  0.020  1.548
 4DV  C24  C26  single    1.530  0.020  1.530
 4DV  C24  C27  single    1.558  0.020  1.558
 4DV  C28  C29  single    1.510  0.020  1.510
 4DV  C27  O1   deloc     1.247  0.020  1.247
 4DV  C27  O2   deloc     1.248  0.020  1.248
 4DV  C30  C29  aromatic  1.391  0.020  1.391
 4DV  C30  C31  aromatic  1.387  0.020  1.387
 4DV  C29  C34  aromatic  1.391  0.020  1.391
 4DV  C31  C32  aromatic  1.386  0.020  1.386
 4DV  C34  C33  aromatic  1.387  0.020  1.387
 4DV  C32  C33  aromatic  1.386  0.020  1.386
 4DV  C32  CL1  single    1.734  0.020  1.734
 4DV  C7   H1   single    0.930  0.020  1.080
 4DV  C5   H3   single    0.930  0.020  1.080
 4DV  C3   H4   single    0.970  0.020  1.090
 4DV  C3   H5   single    0.970  0.020  1.090
 4DV  C3   H6   single    0.970  0.020  1.090
 4DV  C31  H7   single    0.930  0.020  1.080
 4DV  C30  H8   single    0.930  0.020  1.080
 4DV  C33  H9   single    0.930  0.020  1.080
 4DV  C34  H10  single    0.930  0.020  1.080
 4DV  C28  H11  single    0.970  0.020  1.090
 4DV  C28  H12  single    0.970  0.020  1.090
 4DV  C23  H13  single    0.970  0.020  1.090
 4DV  C23  H14  single    0.970  0.020  1.090
 4DV  C26  H15  single    0.970  0.020  1.090
 4DV  C26  H16  single    0.970  0.020  1.090
 4DV  C26  H17  single    0.970  0.020  1.090
 4DV  C25  H18  single    0.970  0.020  1.090
 4DV  C25  H19  single    0.970  0.020  1.090
 4DV  C25  H20  single    0.970  0.020  1.090
 4DV  C8   H21  single    0.930  0.020  1.080
 4DV  C15  H22  single    0.930  0.020  1.080
 4DV  C14  H23  single    0.930  0.020  1.080
 4DV  C11  H24  single    0.930  0.020  1.080
 4DV  C22  H25  single    0.970  0.020  1.090
 4DV  C22  H26  single    0.970  0.020  1.090
 4DV  C22  H27  single    0.970  0.020  1.090
 4DV  C20  H28  single    0.930  0.020  1.080
 4DV  C19  H29  single    0.930  0.020  1.080
 4DV  C18  H30  single    0.930  0.020  1.080
 4DV  C17  H31  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
 4DV  H1   C7   C8   118.67  3.000
 4DV  H1   C7   C6   119.30  3.000
 4DV  C8   C7   C6   122.01  3.000
 4DV  C10  C6   C5   120.48  3.000
 4DV  C5   C6   C7   119.39  3.000
 4DV  C10  C6   C7   120.13  3.000
 4DV  C23  C1   C2   128.65  3.000
 4DV  C23  C1   N1   122.26  3.000
 4DV  C2   C1   N1   109.08  3.000
 4DV  C9   N1   C28  123.88  3.000
 4DV  C28  N1   C1   125.63  3.000
 4DV  C9   N1   C1   109.07  3.000
 4DV  H3   C5   C4   119.93  3.000
 4DV  H3   C5   C6   120.34  3.000
 4DV  C4   C5   C6   119.72  3.000
 4DV  C9   C4   C2   107.21  3.000
 4DV  C9   C4   C5   119.64  3.000
 4DV  C2   C4   C5   133.15  3.000
 4DV  C3   C2   C4   124.70  3.000
 4DV  C4   C2   C1   106.93  3.000
 4DV  C3   C2   C1   128.36  3.000
 4DV  C33  C32  C31  120.98  3.000
 4DV  C33  C32  CL1  119.56  3.000
 4DV  C31  C32  CL1  119.46  3.000
 4DV  H7   C31  C30  120.15  3.000
 4DV  H7   C31  C32  120.61  3.000
 4DV  C30  C31  C32  119.24  3.000
 4DV  H8   C30  C29  120.52  3.000
 4DV  H8   C30  C31  118.53  3.000
 4DV  C29  C30  C31  120.94  3.000
 4DV  H9   C33  C34  120.30  3.000
 4DV  H9   C33  C32  120.71  3.000
 4DV  C34  C33  C32  118.99  3.000
 4DV  H10  C34  C29  119.97  3.000
 4DV  H10  C34  C33  118.84  3.000
 4DV  C29  C34  C33  121.20  3.000
 4DV  C28  C29  C34  119.56  3.000
 4DV  C34  C29  C30  118.66  3.000
 4DV  C28  C29  C30  121.78  3.000
 4DV  H12  C28  H11  105.34  3.000
 4DV  H12  C28  C29  109.81  3.000
 4DV  H11  C28  C29  109.58  3.000
 4DV  H12  C28  N1   110.09  3.000
 4DV  H11  C28  N1   107.86  3.000
 4DV  C29  C28  N1   113.79  3.000
 4DV  C8   C9   C4   121.37  3.000
 4DV  C8   C9   N1   130.93  3.000
 4DV  C4   C9   N1   107.70  3.000
 4DV  H14  C23  H13  105.17  3.000
 4DV  H14  C23  C24  108.82  3.000
 4DV  H13  C23  C24  107.99  3.000
 4DV  H14  C23  C1   109.87  3.000
 4DV  H13  C23  C1   107.58  3.000
 4DV  C24  C23  C1   116.77  3.000
 4DV  C25  C24  C26  108.44  3.000
 4DV  C26  C24  C27  108.09  3.000
 4DV  C25  C24  C27  108.30  3.000
 4DV  C27  C24  C23  109.86  3.000
 4DV  C26  C24  C23  111.42  3.000
 4DV  C25  C24  C23  110.63  3.000
 4DV  C24  C27  O2   115.83  3.000
 4DV  O2   C27  O1   125.74  3.000
 4DV  C24  C27  O1   118.43  3.000
 4DV  H17  C26  H16  107.19  3.000
 4DV  H17  C26  H15  108.08  3.000
 4DV  H16  C26  H15  107.35  3.000
 4DV  H17  C26  C24  111.86  3.000
 4DV  H16  C26  C24  110.31  3.000
 4DV  H15  C26  C24  111.83  3.000
 4DV  H20  C25  H19  107.87  3.000
 4DV  H20  C25  H18  107.62  3.000
 4DV  H19  C25  H18  107.73  3.000
 4DV  H20  C25  C24  111.31  3.000
 4DV  H19  C25  C24  110.46  3.000
 4DV  H18  C25  C24  111.68  3.000
 4DV  H21  C8   C9   122.21  3.000
 4DV  H21  C8   C7   119.92  3.000
 4DV  C9   C8   C7   117.87  3.000
 4DV  C11  C10  C15  118.09  3.000
 4DV  C11  C10  C6   120.55  3.000
 4DV  C15  C10  C6   121.37  3.000
 4DV  H22  C15  C14  119.13  3.000
 4DV  H22  C15  C10  120.03  3.000
 4DV  C14  C15  C10  120.83  3.000
 4DV  H23  C14  C13  118.76  3.000
 4DV  H23  C14  C15  119.50  3.000
 4DV  C13  C14  C15  121.74  3.000
 4DV  C16  C13  C12  122.46  3.000
 4DV  C12  C13  C14  116.24  3.000
 4DV  C16  C13  C14  121.27  3.000
 4DV  C11  C12  F1   118.02  3.000
 4DV  C11  C12  C13  123.37  3.000
 4DV  F1   C12  C13  118.60  3.000
 4DV  H24  C11  C12  119.36  3.000
 4DV  H24  C11  C10  120.87  3.000
 4DV  C12  C11  C10  119.74  3.000
 4DV  C17  C16  C21  119.73  3.000
 4DV  C17  C16  C13  118.45  3.000
 4DV  C21  C16  C13  121.79  3.000
 4DV  C20  C21  C22  119.52  3.000
 4DV  C22  C21  C16  122.14  3.000
 4DV  C20  C21  C16  118.34  3.000
 4DV  H27  C22  H26  107.17  3.000
 4DV  H27  C22  H25  107.17  3.000
 4DV  H26  C22  H25  107.80  3.000
 4DV  H27  C22  C21  111.55  3.000
 4DV  H26  C22  C21  110.78  3.000
 4DV  H25  C22  C21  112.13  3.000
 4DV  H28  C20  C19  119.43  3.000
 4DV  H28  C20  C21  118.89  3.000
 4DV  C19  C20  C21  121.67  3.000
 4DV  H29  C19  C18  120.37  3.000
 4DV  H29  C19  C20  119.91  3.000
 4DV  C18  C19  C20  119.72  3.000
 4DV  H30  C18  C17  120.02  3.000
 4DV  H30  C18  C19  120.60  3.000
 4DV  C17  C18  C19  119.38  3.000
 4DV  H31  C17  C18  119.65  3.000
 4DV  H31  C17  C16  119.20  3.000
 4DV  C18  C17  C16  121.15  3.000
 4DV  H6   C3   H5   107.05  3.000
 4DV  H6   C3   H4   106.98  3.000
 4DV  H5   C3   H4   107.44  3.000
 4DV  H6   C3   C2   112.06  3.000
 4DV  H5   C3   C2   111.98  3.000
 4DV  H4   C3   C2   111.04  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
 4DV  CONST_03  C4   C5   C6   C7      0.00   0.0  0
 4DV  CONST_04  C4   C9   C8   C7      0.00   0.0  0
 4DV  CONST_05  N1   C9   C8   C7    180.00   0.0  0
 4DV  CONST_06  C14  C15  C10  C6    180.00   0.0  0
 4DV  CONST_07  C12  C11  C10  C6    180.00   0.0  0
 4DV  CONST_08  C2   C4   C5   C6    180.00   0.0  0
 4DV  CONST_09  C9   C4   C5   C6      0.00   0.0  0
 4DV  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 4DV  CONST_11  C5   C4   C2   C1    180.00   0.0  0
 4DV  CONST_12  C9   C4   C2   C1      0.00   0.0  0
 4DV  CONST_13  C4   C9   N1   C1      0.00   0.0  0
 4DV  CONST_14  C8   C9   N1   C1    180.00   0.0  0
 4DV  CONST_15  C5   C4   C9   N1    180.00   0.0  0
 4DV  CONST_16  C2   C4   C9   N1      0.00   0.0  0
 4DV  CONST_17  C4   C2   C1   N1      0.00   0.0  0
 4DV  CONST_20  C8   C7   C6   C5      0.00   0.0  0
 4DV  CONST_21  C8   C9   C4   C5      0.00   0.0  0
 4DV  CONST_22  C10  C6   C5   C4    180.00   0.0  0
 4DV  CONST_23  C8   C9   C4   C2    180.00   0.0  0
 4DV  CONST_24  C9   N1   C1   C2      0.00   0.0  0
 4DV  CONST_25  C29  C30  C31  C32     0.00   0.0  0
 4DV  CONST_26  C29  C34  C33  C32     0.00   0.0  0
 4DV  CONST_27  C34  C29  C30  C31     0.00   0.0  0
 4DV  CONST_28  C34  C33  C32  C31     0.00   0.0  0
 4DV  CONST_29  C33  C34  C29  C30     0.00   0.0  0
 4DV  CONST_30  C33  C32  C31  C30     0.00   0.0  0
 4DV  CONST_31  C10  C6   C7   C8    180.00   0.0  0
 4DV  CONST_32  C13  C14  C15  C10     0.00   0.0  0
 4DV  CONST_33  C13  C12  C11  C10     0.00   0.0  0
 4DV  CONST_34  C16  C13  C14  C15   180.00   0.0  0
 4DV  CONST_35  C12  C13  C14  C15     0.00   0.0  0
 4DV  CONST_36  C12  C11  C10  C15     0.00   0.0  0
 4DV  CONST_39  C11  C12  C13  C14     0.00   0.0  0
 4DV  CONST_40  C11  C10  C15  C14     0.00   0.0  0
 4DV  CONST_41  C20  C21  C16  C13   180.00   0.0  0
 4DV  CONST_42  C18  C17  C16  C13   180.00   0.0  0
 4DV  CONST_45  C16  C13  C12  C11   180.00   0.0  0
 4DV  CONST_46  C19  C20  C21  C16     0.00   0.0  0
 4DV  CONST_47  C19  C18  C17  C16     0.00   0.0  0
 4DV  CONST_48  C18  C19  C20  C21     0.00   0.0  0
 4DV  CONST_49  C18  C17  C16  C21     0.00   0.0  0
 4DV  CONST_50  C17  C18  C19  C20     0.00   0.0  0
 4DV  CONST_51  C17  C16  C21  C20     0.00   0.0  0
 4DV  CONST_52  C3   C2   C1   N1    180.00   0.0  0
 4DV  CONST_53  C3   C2   C4   C5      0.00   0.0  0
 4DV  CONST_54  C23  C1   C2   C4    180.00   0.0  0
 4DV  CONST_55  C28  N1   C9   C4    180.00   0.0  0
 4DV  CONST_56  C9   C4   C2   C3    180.00   0.0  0
 4DV  CONST_57  C28  N1   C1   C2    180.00   0.0  0
 4DV  CONST_58  C30  C31  C32  CL1   180.00   0.0  0
 4DV  CONST_59  C34  C33  C32  CL1   180.00   0.0  0
 4DV  CONST_60  C28  C29  C30  C31   180.00   0.0  0
 4DV  CONST_61  C28  C29  C34  C33   180.00   0.0  0
 4DV  CONST_62  C8   C9   N1   C28     0.00   0.0  0
 4DV  CONST_63  C23  C1   N1   C9    180.00   0.0  0
 4DV  CONST_64  F1   C12  C11  C10   180.00   0.0  0
 4DV  CONST_65  F1   C12  C13  C14   180.00   0.0  0
 4DV  CONST_66  C22  C21  C16  C13     0.00   0.0  0
 4DV  CONST_67  C16  C13  C12  F1      0.00   0.0  0
 4DV  CONST_68  C19  C20  C21  C22   180.00   0.0  0
 4DV  CONST_69  C17  C16  C21  C22   180.00   0.0  0
 4DV  CONST_70  H3   C5   C6   C7    180.00   0.0  0
 4DV  CONST_71  H22  C15  C10  C6      0.00   0.0  0
 4DV  CONST_72  H24  C11  C10  C6      0.00   0.0  0
 4DV  CONST_73  H21  C8   C7   C6    180.00   0.0  0
 4DV  CONST_74  H1   C7   C6   C5    180.00   0.0  0
 4DV  CONST_75  H8   C30  C31  C32   180.00   0.0  0
 4DV  CONST_76  H10  C34  C33  C32   180.00   0.0  0
 4DV  CONST_77  H9   C33  C32  C31   180.00   0.0  0
 4DV  CONST_78  H7   C31  C32  C33   180.00   0.0  0
 4DV  CONST_79  H23  C14  C15  C10   180.00   0.0  0
 4DV  CONST_80  H31  C17  C16  C13     0.00   0.0  0
 4DV  CONST_81  H28  C20  C21  C16   180.00   0.0  0
 4DV  CONST_82  H30  C18  C17  C16   180.00   0.0  0
 4DV  CONST_83  H29  C19  C20  C21   180.00   0.0  0
 4DV  Var_01    C29  C28  N1   C1     68.43  30.0  2
 4DV  Var_02    C30  C29  C28  N1     30.40  30.0  2
 4DV  Var_03    C24  C23  C1   N1     92.00  30.0  2
 4DV  Var_04    H4   C3   C2   C1   -130.82  30.0  2
 4DV  Var_05    H25  C22  C21  C16    38.27  30.0  2
 4DV  Var_06    C25  C24  C23  C1     57.72  30.0  3
 4DV  Var_07    H18  C25  C24  C23    58.63  30.0  3
 4DV  Var_08    H15  C26  C24  C23    59.82  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
 4DV  plan-1  C32  0.020
 4DV  plan-1  C31  0.020
 4DV  plan-1  C30  0.020
 4DV  plan-1  C33  0.020
 4DV  plan-1  C34  0.020
 4DV  plan-1  C29  0.020
 4DV  plan-1  C28  0.020
 4DV  plan-1  H7   0.020
 4DV  plan-1  H8   0.020
 4DV  plan-1  H9   0.020
 4DV  plan-1  H10  0.020
 4DV  plan-1  CL1  0.020
 4DV  plan-2  C6   0.020
 4DV  plan-2  C10  0.020
 4DV  plan-2  C15  0.020
 4DV  plan-2  C14  0.020
 4DV  plan-2  C13  0.020
 4DV  plan-2  C12  0.020
 4DV  plan-2  F1   0.020
 4DV  plan-2  C11  0.020
 4DV  plan-2  C16  0.020
 4DV  plan-2  H22  0.020
 4DV  plan-2  H23  0.020
 4DV  plan-2  H24  0.020
 4DV  plan-3  C13  0.020
 4DV  plan-3  C16  0.020
 4DV  plan-3  C21  0.020
 4DV  plan-3  C22  0.020
 4DV  plan-3  C20  0.020
 4DV  plan-3  C19  0.020
 4DV  plan-3  C18  0.020
 4DV  plan-3  C17  0.020
 4DV  plan-3  H28  0.020
 4DV  plan-3  H29  0.020
 4DV  plan-3  H30  0.020
 4DV  plan-3  H31  0.020
 4DV  plan-4  C7   0.020
 4DV  plan-4  C6   0.020
 4DV  plan-4  C1   0.020
 4DV  plan-4  N1   0.020
 4DV  plan-4  C5   0.020
 4DV  plan-4  C4   0.020
 4DV  plan-4  C2   0.020
 4DV  plan-4  C28  0.020
 4DV  plan-4  C9   0.020
 4DV  plan-4  C23  0.020
 4DV  plan-4  C8   0.020
 4DV  plan-4  C10  0.020
 4DV  plan-4  H1   0.020
 4DV  plan-4  H3   0.020
 4DV  plan-4  H21  0.020
 4DV  plan-4  C3   0.020
 4DV  plan-5  O1   0.020
 4DV  plan-5  O2   0.020
 4DV  plan-5  C24  0.020
 4DV  plan-5  C27  0.020

