# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 04:13:08 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)[C@H]2CCCN([C@H]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F
#
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
 EFD  EFD  (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide  ligand  77  42  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EFD
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
 EFD  C10  C  CH2   0  -0.329  -1.1823   3.4049   1.6215
 EFD  C11  C  CH1   0  -0.129  -1.0751   0.9960   1.5186
 EFD  C01  C  CR6   0   0.128  -3.3061   4.0302  -1.0738
 EFD  C02  C  CR16  0  -0.321  -3.6593   5.2127  -1.7177
 EFD  C03  C  CR16  0  -0.229  -2.7113   5.9793  -2.3806
 EFD  C04  C  CR16  0  -0.426  -1.3851   5.5770  -2.4179
 EFD  C05  C  CR6   0   0.570  -1.0489   4.3978  -1.7837
 EFD  C06  C  CR6   0  -0.329  -1.9693   3.6188  -1.1067
 EFD  C07  C  C     0   0.546  -1.5612   2.2822  -0.5423
 EFD  O08  O  O     0  -0.461  -1.4862   1.3300  -1.2962
 EFD  N09  N  NT    0  -0.440  -1.3925   2.2263   0.7941
 EFD  C12  C  CH2   0  -0.424   0.2771   3.4952   2.0493
 EFD  C13  C  CH2   0  -0.444   0.7496   2.2032   2.7083
 EFD  C14  C  CH1   0  -0.417   0.4163   0.9391   1.8861
 EFD  C15  C  CR6   0   0.143  -1.7140  -0.2501   0.9582
 EFD  C16  C  CR16  0  -0.307  -1.0146  -1.3683   0.5237
 EFD  C17  C  CR16  0  -0.345  -1.6695  -2.5055   0.0823
 EFD  C18  C  CR6   0   0.362  -3.0689  -2.5738   0.0491
 EFD  C19  C  CR16  0  -0.337  -3.7775  -1.4530   0.5057
 EFD  C20  C  CR16  0  -0.284  -3.1029  -0.3299   0.9518
 EFD  F22  F  F     0  -0.302   0.2306   3.9946  -1.8056
 EFD  C23  C  C     0   0.570   1.3874   0.8359   0.7258
 EFD  N24  N  NH1   0  -0.698  -3.6872  -3.6968  -0.4464
 EFD  C25  C  CH1   0  -0.084  -5.0829  -3.9850  -0.2342
 EFD  C26  C  CH2   0  -0.442  -5.5097  -4.3549   1.1903
 EFD  C27  C  CH2   0  -0.456  -6.9120  -4.9236   0.9853
 EFD  C28  C  CH2   0  -0.445  -6.8607  -5.6404  -0.3849
 EFD  C29  C  CH2   0  -0.452  -5.5436  -5.1966  -1.0458
 EFD  O30  O  O     0  -0.432   1.3608   1.5833  -0.2311
 EFD  N31  N  NH1   0  -0.760   2.3404  -0.1249   0.8993
 EFD  C32  C  CR6   0   0.395   3.4527  -0.4078   0.1034
 EFD  C33  C  CR16  0  -0.395   4.4008  -1.2801   0.6387
 EFD  C34  C  CR6   0  -0.240   5.5367  -1.6334  -0.0714
 EFD  C35  C  CR6   0   0.103   5.7735  -1.1229  -1.3559
 EFD  C36  C  CR16  0  -0.292   4.8110  -0.2614  -1.8684
 EFD  C37  C  CR16  0  -0.290   3.6668   0.1012  -1.1737
 EFD  C38  C  CH3   0  -0.745   6.9881  -1.4405  -2.1831
 EFD  C39  C  CT    0   1.063   6.5110  -2.5830   0.5620
 EFD  F40  F  F     0  -0.315   7.7419  -2.0589   0.6525
 EFD  F41  F  F     0  -0.300   6.1575  -2.9370   1.8017
 EFD  F42  F  F     0  -0.316   6.6293  -3.7223  -0.1374
 EFD  H1   H  HCH2  0   0.274  -1.4797   4.3035   1.0869
 EFD  H2   H  HCH2  0   0.245  -1.8335   3.3305   2.4983
 EFD  H3   H  HCH1  0   0.273  -1.5590   1.1419   2.4933
 EFD  H4   H  HCR6  0   0.255  -4.6927   5.5351  -1.7016
 EFD  H5   H  HCR6  0   0.268  -3.0052   6.8969  -2.8723
 EFD  H6   H  HCR6  0   0.278  -0.6301   6.1602  -2.9282
 EFD  H7   H  HCH2  0   0.240   0.8890   3.7325   1.1775
 EFD  H8   H  HCH2  0   0.244   0.3900   4.3221   2.7536
 EFD  H9   H  HCH2  0   0.254   1.8213   2.2486   2.9139
 EFD  H10  H  HCH2  0   0.248   0.2574   2.0916   3.6788
 EFD  H11  H  HCH1  0   0.280   0.5441   0.0766   2.5462
 EFD  H12  H  HCR6  0   0.229   0.0672  -1.3824   0.5241
 EFD  H13  H  HCR6  0   0.249  -1.0881  -3.3589  -0.2486
 EFD  H14  H  HCR6  0   0.257  -4.8590  -1.4524   0.5288
 EFD  H15  H  HCR6  0   0.241  -3.6856   0.5101   1.3142
 EFD  H16  H  HCH3  0   0.256  -4.2118   3.3085   0.7396
 EFD  H17  H  HCH3  0   0.258  -5.3426   3.5640  -0.5837
 EFD  H18  H  HCH3  0   0.249  -4.2754   2.1634  -0.5901
 EFD  H19  H  HNH1  0   0.369  -3.0956  -4.5124  -0.4979
 EFD  H20  H  HCH1  0   0.232  -5.6663  -3.1153  -0.5571
 EFD  H21  H  HCH2  0   0.217  -4.8319  -5.1241   1.5744
 EFD  H22  H  HCH2  0   0.236  -5.4829  -3.5153   1.8861
 EFD  H23  H  HCH2  0   0.233  -7.2165  -5.5879   1.7943
 EFD  H24  H  HCH2  0   0.226  -7.6383  -4.1087   0.9550
 EFD  H25  H  HCH2  0   0.231  -6.8897  -6.7241  -0.2691
 EFD  H26  H  HCH2  0   0.230  -7.7216  -5.3707  -0.9972
 EFD  H27  H  HCH2  0   0.242  -5.6499  -4.9708  -2.1073
 EFD  H28  H  HCH2  0   0.225  -4.7915  -5.9868  -0.9581
 EFD  H29  H  HNH1  0   0.419   2.2826  -0.6639   1.7500
 EFD  H30  H  HCR6  0   0.283   4.2303  -1.6773   1.6309
 EFD  H31  H  HCR6  0   0.263   4.9578   0.1471  -2.8605
 EFD  H32  H  HCR6  0   0.287   2.9596   0.7685  -1.6367
 EFD  H33  H  HCH3  0   0.250   7.1391  -2.5110  -2.3155
 EFD  H34  H  HCH3  0   0.256   6.8856  -1.0037  -3.1747
 EFD  H35  H  HCH3  0   0.254   7.8983  -1.0329  -1.7435
 EFD  C21  C  CH3   0  -0.745  -4.3377   3.2229  -0.3416

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
 EFD  C02  C03  aromatic  1.388  0.020  1.388
 EFD  C02  C01  aromatic  1.392  0.020  1.392
 EFD  C03  C04  aromatic  1.386  0.020  1.386
 EFD  C21  C01  single    1.501  0.020  1.501
 EFD  C01  C06  aromatic  1.399  0.020  1.399
 EFD  C04  C05  aromatic  1.380  0.020  1.380
 EFD  C06  C05  aromatic  1.383  0.020  1.383
 EFD  C06  C07  single    1.507  0.020  1.507
 EFD  C05  F22  single    1.342  0.020  1.342
 EFD  C17  C16  aromatic  1.384  0.020  1.384
 EFD  C17  C18  aromatic  1.401  0.020  1.401
 EFD  C07  O08  double    1.217  0.020  1.217
 EFD  C07  N09  single    1.348  0.020  1.348
 EFD  C10  N09  single    1.455  0.020  1.455
 EFD  C10  C12  single    1.523  0.020  1.523
 EFD  C16  C15  aromatic  1.389  0.020  1.389
 EFD  N24  C18  single    1.374  0.020  1.374
 EFD  N24  C25  single    1.441  0.020  1.441
 EFD  N09  C11  single    1.463  0.020  1.463
 EFD  C18  C19  aromatic  1.402  0.020  1.402
 EFD  C26  C25  single    1.532  0.020  1.532
 EFD  C26  C27  single    1.527  0.020  1.527
 EFD  C12  C13  single    1.525  0.020  1.525
 EFD  C25  C29  single    1.529  0.020  1.529
 EFD  C15  C11  single    1.508  0.020  1.508
 EFD  C15  C20  aromatic  1.391  0.020  1.391
 EFD  C27  C28  single    1.547  0.020  1.547
 EFD  C11  C14  single    1.537  0.020  1.537
 EFD  C19  C20  aromatic  1.384  0.020  1.384
 EFD  C13  C14  single    1.544  0.020  1.544
 EFD  C29  C28  single    1.539  0.020  1.539
 EFD  C14  C23  single    1.517  0.020  1.517
 EFD  C23  N31  single    1.364  0.020  1.364
 EFD  C23  O30  double    1.214  0.020  1.214
 EFD  N31  C32  single    1.397  0.020  1.397
 EFD  C32  C37  aromatic  1.391  0.020  1.391
 EFD  C32  C33  aromatic  1.395  0.020  1.395
 EFD  C37  C36  aromatic  1.387  0.020  1.387
 EFD  C33  C34  aromatic  1.385  0.020  1.385
 EFD  C36  C35  aromatic  1.390  0.020  1.390
 EFD  C34  C35  aromatic  1.402  0.020  1.402
 EFD  C34  C39  single    1.501  0.020  1.501
 EFD  F42  C39  single    1.342  0.020  1.342
 EFD  C35  C38  single    1.503  0.020  1.503
 EFD  C39  F41  single    1.337  0.020  1.337
 EFD  C39  F40  single    1.341  0.020  1.341
 EFD  C10  H1   single    0.970  0.020  1.090
 EFD  C10  H2   single    0.970  0.020  1.090
 EFD  C11  H3   single    0.970  0.020  1.090
 EFD  C02  H4   single    0.930  0.020  1.080
 EFD  C03  H5   single    0.930  0.020  1.080
 EFD  C04  H6   single    0.930  0.020  1.080
 EFD  C12  H7   single    0.970  0.020  1.090
 EFD  C12  H8   single    0.970  0.020  1.090
 EFD  C13  H9   single    0.970  0.020  1.090
 EFD  C13  H10  single    0.970  0.020  1.090
 EFD  C14  H11  single    0.970  0.020  1.090
 EFD  C16  H12  single    0.930  0.020  1.080
 EFD  C17  H13  single    0.930  0.020  1.080
 EFD  C19  H14  single    0.930  0.020  1.080
 EFD  C20  H15  single    0.930  0.020  1.080
 EFD  C21  H16  single    0.970  0.020  1.090
 EFD  C21  H17  single    0.970  0.020  1.090
 EFD  C21  H18  single    0.970  0.020  1.090
 EFD  N24  H19  single    0.890  0.020  1.040
 EFD  C25  H20  single    0.970  0.020  1.090
 EFD  C26  H21  single    0.970  0.020  1.090
 EFD  C26  H22  single    0.970  0.020  1.090
 EFD  C27  H23  single    0.970  0.020  1.090
 EFD  C27  H24  single    0.970  0.020  1.090
 EFD  C28  H25  single    0.970  0.020  1.090
 EFD  C28  H26  single    0.970  0.020  1.090
 EFD  C29  H27  single    0.970  0.020  1.090
 EFD  C29  H28  single    0.970  0.020  1.090
 EFD  N31  H29  single    0.860  0.020  1.020
 EFD  C33  H30  single    0.930  0.020  1.080
 EFD  C36  H31  single    0.930  0.020  1.080
 EFD  C37  H32  single    0.930  0.020  1.080
 EFD  C38  H33  single    0.970  0.020  1.090
 EFD  C38  H34  single    0.970  0.020  1.090
 EFD  C38  H35  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
 EFD  H2   C10  H1   106.70  3.000
 EFD  H2   C10  C12  110.42  3.000
 EFD  H1   C10  C12  110.55  3.000
 EFD  H2   C10  N09  108.33  3.000
 EFD  H1   C10  N09  110.51  3.000
 EFD  C12  C10  N09  110.24  3.000
 EFD  H3   C11  C15  104.65  3.000
 EFD  H3   C11  C14  102.73  3.000
 EFD  C15  C11  C14  117.99  3.000
 EFD  H3   C11  N09  103.43  3.000
 EFD  C14  C11  N09  111.11  3.000
 EFD  C15  C11  N09  114.77  3.000
 EFD  C21  C01  C06  120.67  3.000
 EFD  C06  C01  C02  118.78  3.000
 EFD  C21  C01  C02  120.54  3.000
 EFD  H4   C02  C03  119.65  3.000
 EFD  H4   C02  C01  119.23  3.000
 EFD  C03  C02  C01  121.12  3.000
 EFD  H5   C03  C04  119.60  3.000
 EFD  H5   C03  C02  120.00  3.000
 EFD  C04  C03  C02  120.40  3.000
 EFD  H6   C04  C05  120.48  3.000
 EFD  H6   C04  C03  121.59  3.000
 EFD  C05  C04  C03  117.94  3.000
 EFD  F22  C05  C06  118.26  3.000
 EFD  F22  C05  C04  118.78  3.000
 EFD  C06  C05  C04  122.96  3.000
 EFD  C07  C06  C05  120.17  3.000
 EFD  C07  C06  C01  120.71  3.000
 EFD  C05  C06  C01  118.81  3.000
 EFD  N09  C07  O08  125.03  3.000
 EFD  N09  C07  C06  116.22  3.000
 EFD  O08  C07  C06  118.60  3.000
 EFD  C07  N09  C11  123.58  3.000
 EFD  C11  N09  C10  111.61  3.000
 EFD  C07  N09  C10  123.24  3.000
 EFD  H8   C12  H7   107.01  3.000
 EFD  H8   C12  C13  109.31  3.000
 EFD  H7   C12  C13  110.83  3.000
 EFD  H8   C12  C10  108.97  3.000
 EFD  H7   C12  C10  109.01  3.000
 EFD  C13  C12  C10  111.58  3.000
 EFD  H10  C13  H9   106.19  3.000
 EFD  H10  C13  C14  106.96  3.000
 EFD  H9   C13  C14  110.24  3.000
 EFD  H10  C13  C12  109.29  3.000
 EFD  H9   C13  C12  110.49  3.000
 EFD  C14  C13  C12  113.35  3.000
 EFD  H11  C14  C23  109.47  3.000
 EFD  H11  C14  C13  107.39  3.000
 EFD  C23  C14  C13  108.96  3.000
 EFD  H11  C14  C11  106.67  3.000
 EFD  C23  C14  C11  116.16  3.000
 EFD  C13  C14  C11  107.84  3.000
 EFD  C20  C15  C16  117.07  3.000
 EFD  C20  C15  C11  118.17  3.000
 EFD  C16  C15  C11  124.62  3.000
 EFD  H12  C16  C17  117.54  3.000
 EFD  H12  C16  C15  120.93  3.000
 EFD  C17  C16  C15  121.52  3.000
 EFD  H13  C17  C18  119.32  3.000
 EFD  H13  C17  C16  119.35  3.000
 EFD  C18  C17  C16  121.33  3.000
 EFD  N24  C18  C19  122.89  3.000
 EFD  C19  C18  C17  117.25  3.000
 EFD  N24  C18  C17  119.84  3.000
 EFD  H14  C19  C20  118.68  3.000
 EFD  H14  C19  C18  120.84  3.000
 EFD  C20  C19  C18  120.47  3.000
 EFD  H15  C20  C19  118.32  3.000
 EFD  H15  C20  C15  119.36  3.000
 EFD  C19  C20  C15  122.32  3.000
 EFD  N31  C23  O30  123.29  3.000
 EFD  O30  C23  C14  123.16  3.000
 EFD  N31  C23  C14  113.45  3.000
 EFD  H19  N24  C25  114.45  3.000
 EFD  H19  N24  C18  114.53  3.000
 EFD  C25  N24  C18  123.10  3.000
 EFD  H20  C25  C29  108.18  3.000
 EFD  H20  C25  C26  108.50  3.000
 EFD  C29  C25  C26  102.60  3.000
 EFD  H20  C25  N24  108.27  3.000
 EFD  C29  C25  N24  111.84  3.000
 EFD  C26  C25  N24  117.07  3.000
 EFD  H22  C26  H21  107.56  3.000
 EFD  H22  C26  C27  113.26  3.000
 EFD  H21  C26  C27  110.73  3.000
 EFD  H22  C26  C25  113.60  3.000
 EFD  H21  C26  C25  108.87  3.000
 EFD  C27  C26  C25  102.76  3.000
 EFD  H24  C27  H23  106.83  3.000
 EFD  H24  C27  C28  110.07  3.000
 EFD  H23  C27  C28  112.59  3.000
 EFD  H24  C27  C26  109.67  3.000
 EFD  H23  C27  C26  112.57  3.000
 EFD  C28  C27  C26  105.13  3.000
 EFD  H26  C28  H25  106.53  3.000
 EFD  H26  C28  C29  111.30  3.000
 EFD  H25  C28  C29  110.79  3.000
 EFD  H26  C28  C27  110.89  3.000
 EFD  H25  C28  C27  111.44  3.000
 EFD  C29  C28  C27  105.97  3.000
 EFD  H28  C29  H27  107.13  3.000
 EFD  H28  C29  C28  110.21  3.000
 EFD  H27  C29  C28  113.22  3.000
 EFD  H28  C29  C25  108.81  3.000
 EFD  H27  C29  C25  112.45  3.000
 EFD  C28  C29  C25  104.97  3.000
 EFD  H29  N31  C32  114.71  3.000
 EFD  H29  N31  C23  116.33  3.000
 EFD  C32  N31  C23  128.79  3.000
 EFD  C37  C32  C33  118.45  3.000
 EFD  C33  C32  N31  116.69  3.000
 EFD  C37  C32  N31  124.86  3.000
 EFD  H30  C33  C34  120.37  3.000
 EFD  H30  C33  C32  118.30  3.000
 EFD  C34  C33  C32  121.33  3.000
 EFD  C39  C34  C35  120.48  3.000
 EFD  C39  C34  C33  118.51  3.000
 EFD  C35  C34  C33  121.00  3.000
 EFD  C38  C35  C36  119.18  3.000
 EFD  C38  C35  C34  124.30  3.000
 EFD  C36  C35  C34  116.52  3.000
 EFD  H31  C36  C37  118.17  3.000
 EFD  H31  C36  C35  118.54  3.000
 EFD  C37  C36  C35  123.28  3.000
 EFD  H32  C37  C36  119.24  3.000
 EFD  H32  C37  C32  121.35  3.000
 EFD  C36  C37  C32  119.41  3.000
 EFD  H35  C38  H34  107.22  3.000
 EFD  H35  C38  H33  107.50  3.000
 EFD  H34  C38  H33  107.26  3.000
 EFD  H35  C38  C35  111.95  3.000
 EFD  H34  C38  C35  109.91  3.000
 EFD  H33  C38  C35  112.74  3.000
 EFD  F42  C39  F41  106.36  3.000
 EFD  F41  C39  F40  106.47  3.000
 EFD  F42  C39  F40  106.62  3.000
 EFD  F40  C39  C34  112.16  3.000
 EFD  F41  C39  C34  112.79  3.000
 EFD  F42  C39  C34  111.99  3.000
 EFD  H18  C21  H17  107.86  3.000
 EFD  H18  C21  H16  107.18  3.000
 EFD  H17  C21  H16  107.59  3.000
 EFD  H18  C21  C01  111.86  3.000
 EFD  H17  C21  C01  110.95  3.000
 EFD  H16  C21  C01  111.21  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
 EFD  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 EFD  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 EFD  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 EFD  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 EFD  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 EFD  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 EFD  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 EFD  CONST_08  C18  C19  C20  C15     0.00   0.0  0
 EFD  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 EFD  CONST_10  C19  C20  C15  C16     0.00   0.0  0
 EFD  CONST_11  C20  C15  C16  C17     0.00   0.0  0
 EFD  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 EFD  CONST_13  C35  C36  C37  C32     0.00   0.0  0
 EFD  CONST_14  C35  C34  C33  C32     0.00   0.0  0
 EFD  CONST_15  C36  C37  C32  C33     0.00   0.0  0
 EFD  CONST_16  C36  C35  C34  C33     0.00   0.0  0
 EFD  CONST_17  C37  C32  C33  C34     0.00   0.0  0
 EFD  CONST_18  C37  C36  C35  C34     0.00   0.0  0
 EFD  CONST_19  C17  C16  C15  C11   180.00   0.0  0
 EFD  CONST_20  C19  C20  C15  C11   180.00   0.0  0
 EFD  CONST_21  F22  C05  C06  C01   180.00   0.0  0
 EFD  CONST_22  C07  C06  C01  C02   180.00   0.0  0
 EFD  CONST_23  C21  C01  C02  C03   180.00   0.0  0
 EFD  CONST_24  F22  C05  C04  C03   180.00   0.0  0
 EFD  CONST_25  C07  C06  C05  C04   180.00   0.0  0
 EFD  CONST_26  C21  C01  C06  C05   180.00   0.0  0
 EFD  CONST_27  N24  C18  C17  C16   180.00   0.0  0
 EFD  CONST_28  N24  C18  C19  C20   180.00   0.0  0
 EFD  CONST_29  C36  C37  C32  N31   180.00   0.0  0
 EFD  CONST_30  C34  C33  C32  N31   180.00   0.0  0
 EFD  CONST_31  C39  C34  C33  C32   180.00   0.0  0
 EFD  CONST_32  C38  C35  C34  C33   180.00   0.0  0
 EFD  CONST_33  C39  C34  C35  C36   180.00   0.0  0
 EFD  CONST_34  C38  C35  C36  C37   180.00   0.0  0
 EFD  CONST_36  C06  C07  N09  C11   180.00   0.0  0
 EFD  CONST_39  H12  C16  C15  C11     0.00   0.0  0
 EFD  CONST_40  H15  C20  C15  C11     0.00   0.0  0
 EFD  CONST_41  H5   C03  C02  C01   180.00   0.0  0
 EFD  CONST_42  H6   C04  C03  C02   180.00   0.0  0
 EFD  CONST_43  H4   C02  C03  C04   180.00   0.0  0
 EFD  CONST_44  H13  C17  C16  C15   180.00   0.0  0
 EFD  CONST_45  H14  C19  C20  C15   180.00   0.0  0
 EFD  CONST_46  H31  C36  C37  C32   180.00   0.0  0
 EFD  CONST_47  H32  C37  C32  C33   180.00   0.0  0
 EFD  CONST_48  H30  C33  C34  C35   180.00   0.0  0
 EFD  CONST_49  O08  C07  N09  C10   180.00   0.0  0
 EFD  CONST_50  O08  C07  N09  C11     0.00   0.0  0
 EFD  CONST_51  C32  N31  C23  C14   180.00   0.0  0
 EFD  CONST_52  C37  C32  N31  C23     0.00   0.0  0
 EFD  CONST_53  C33  C32  N31  C23   180.00   0.0  0
 EFD  CONST_55  H29  N31  C32  C33     0.00   0.0  0
 EFD  CONST_56  C32  N31  C23  O30     0.00   0.0  0
 EFD  Var_01    C14  C13  C12  C10    49.84  30.0  1
 EFD  Var_02    C12  C10  N09  C11    60.88  30.0  1
 EFD  Var_03    C13  C12  C10  N09   -53.18  30.0  1
 EFD  Var_04    C28  C27  C26  C25    34.24  30.0  1
 EFD  Var_05    C27  C28  C29  C25   -14.77  30.0  1
 EFD  Var_06    C29  C28  C27  C26   -12.11  30.0  1
 EFD  Var_07    N09  C07  C06  C01   -81.26  30.0  2
 EFD  Var_08    F42  C39  C34  C33   117.57  30.0  2
 EFD  Var_09    H16  C21  C01  C02  -107.16  30.0  2
 EFD  Var_10    H33  C38  C35  C34    54.65  30.0  2

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
 EFD  chir_01  C11  N09  C15  C14  negativ
 EFD  chir_02  C14  C11  C13  C23  positiv
 EFD  chir_03  C25  N24  C26  C29  positiv

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
 EFD  plan-1  C01  0.020
 EFD  plan-1  C02  0.020
 EFD  plan-1  C03  0.020
 EFD  plan-1  C04  0.020
 EFD  plan-1  C05  0.020
 EFD  plan-1  C06  0.020
 EFD  plan-1  C07  0.020
 EFD  plan-1  F22  0.020
 EFD  plan-1  H4   0.020
 EFD  plan-1  H5   0.020
 EFD  plan-1  H6   0.020
 EFD  plan-1  C21  0.020
 EFD  plan-2  C11  0.020
 EFD  plan-2  C15  0.020
 EFD  plan-2  C16  0.020
 EFD  plan-2  C17  0.020
 EFD  plan-2  C18  0.020
 EFD  plan-2  C19  0.020
 EFD  plan-2  C20  0.020
 EFD  plan-2  N24  0.020
 EFD  plan-2  H12  0.020
 EFD  plan-2  H13  0.020
 EFD  plan-2  H14  0.020
 EFD  plan-2  H15  0.020
 EFD  plan-3  N31  0.020
 EFD  plan-3  C32  0.020
 EFD  plan-3  C33  0.020
 EFD  plan-3  C34  0.020
 EFD  plan-3  C35  0.020
 EFD  plan-3  C36  0.020
 EFD  plan-3  C37  0.020
 EFD  plan-3  C38  0.020
 EFD  plan-3  C39  0.020
 EFD  plan-3  H30  0.020
 EFD  plan-3  H31  0.020
 EFD  plan-3  H32  0.020
 EFD  plan-4  C18  0.020
 EFD  plan-4  N24  0.020
 EFD  plan-4  C25  0.020
 EFD  plan-4  H19  0.020
 EFD  plan-5  C10  0.020
 EFD  plan-5  C11  0.020
 EFD  plan-5  C06  0.020
 EFD  plan-5  C07  0.020
 EFD  plan-5  O08  0.020
 EFD  plan-5  N09  0.020
 EFD  plan-6  C14  0.020
 EFD  plan-6  C23  0.020
 EFD  plan-6  O30  0.020
 EFD  plan-6  N31  0.020
 EFD  plan-6  C32  0.020
 EFD  plan-6  H29  0.020

