# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:32:40 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4
#
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
 FF1  FF1  (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide  ligand  69  40  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FF1
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
 FF1  O2   O  O     0  -0.465   1.7496   0.3561   2.5208
 FF1  C22  C  C     0   0.477   2.2576  -0.0250   1.4768
 FF1  N3   N  NH1   0  -0.736   1.7237  -0.9865   0.6858
 FF1  C23  C  CR6   0   0.369   0.5047  -1.6682   0.8365
 FF1  C29  C  CR16  0  -0.387  -0.2482  -1.6763   1.9944
 FF1  C28  C  CR56  0  -0.066  -1.4618  -2.3769   1.9788
 FF1  C27  C  CR15  0  -0.121  -2.4972  -2.6126   2.9227
 FF1  N5   N  N     0  -0.215  -3.4512  -3.3393   2.3959
 FF1  N4   N  NR15  0  -0.539  -3.0881  -3.6048   1.1429
 FF1  C26  C  CR56  0   0.418  -1.8956  -3.0494   0.8267
 FF1  C25  C  CR16  0  -0.275  -1.1205  -3.0700  -0.3365
 FF1  C24  C  CR16  0  -0.354   0.0614  -2.3747  -0.3110
 FF1  C21  C  C     0  -0.173   3.4805   0.6247   0.9412
 FF1  C19  C  C     0   0.374   4.5947  -0.0133   0.5566
 FF1  C20  C  CH3   0  -0.762   4.8289  -1.4891   0.5501
 FF1  N2   N  NH1   0  -0.707   5.6851   0.7309   0.1376
 FF1  C18  C  C     0   0.631   5.8543   2.0663   0.4221
 FF1  O1   O  O     0  -0.506   6.9290   2.6239   0.2662
 FF1  N1   N  NH1   0  -0.653   4.7531   2.6777   0.9102
 FF1  C17  C  CH1   0  -0.176   3.4203   2.1329   0.8483
 FF1  C13  C  CR6   0   0.158   2.6596   2.5246  -0.4133
 FF1  C12  C  CR16  0  -0.316   1.2910   2.2796  -0.4750
 FF1  C14  C  CR16  0  -0.306   3.2834   3.0622  -1.5307
 FF1  C15  C  CR16  0  -0.393   2.5629   3.3351  -2.6866
 FF1  C16  C  CR6   0   0.534   1.2169   3.0434  -2.7262
 FF1  F    F  F     0  -0.297   0.5347   3.3099  -3.8454
 FF1  C11  C  CR6   0  -0.228   0.5509   2.5141  -1.6283
 FF1  C10  C  C     0   0.533  -0.8783   2.0775  -1.7089
 FF1  O    O  O     0  -0.468  -1.2987   1.4717  -2.6828
 FF1  N    N  NH1   0  -0.630  -1.6249   2.3573  -0.6289
 FF1  C9   C  CH2   0  -0.294  -2.9104   1.7364  -0.3932
 FF1  C8   C  CH2   0  -0.552  -2.7604   0.3170   0.1670
 FF1  C7   C  CR6   0   0.064  -4.0853  -0.3737   0.3348
 FF1  C1   C  CR6   0   0.086  -4.7908  -0.2700   1.5414
 FF1  C    C  CH3   0  -0.771  -4.2450   0.5119   2.7038
 FF1  C5   C  CR6   0   0.069  -4.6297  -1.1030  -0.7321
 FF1  C6   C  CH3   0  -0.764  -3.8986  -1.2407  -2.0387
 FF1  C4   C  CR16  0  -0.317  -5.8615  -1.7319  -0.5732
 FF1  C3   C  CR16  0  -0.235  -6.5551  -1.6417   0.6227
 FF1  C2   C  CR16  0  -0.310  -6.0193  -0.9116   1.6706
 FF1  H1   H  HNH1  0   0.415   2.1765  -1.1195  -0.2055
 FF1  H2   H  HCR6  0   0.276   0.0721  -1.1643   2.8870
 FF1  H3   H  HCR5  0   0.263  -2.5630  -2.2766   3.9464
 FF1  H5   H  HCR6  0   0.275  -1.4289  -3.6059  -1.2242
 FF1  H6   H  HCR6  0   0.269   0.6772  -2.3631  -1.2024
 FF1  H7   H  HCH3  0   0.274   4.9099  -1.8566  -0.4750
 FF1  H8   H  HCH3  0   0.272   5.7683  -1.7210   1.0538
 FF1  H9   H  HCH3  0   0.265   4.0375  -2.0409   1.0474
 FF1  H10  H  HNH1  0   0.415   6.5244   0.2374  -0.1263
 FF1  H11  H  HNH1  0   0.411   4.8484   3.6594   1.1202
 FF1  H12  H  HCH1  0   0.302   2.8734   2.5211   1.7108
 FF1  H13  H  HCR6  0   0.268   0.7800   1.8755   0.3909
 FF1  H14  H  HCR6  0   0.266   4.3402   3.2920  -1.5201
 FF1  H15  H  HCR6  0   0.286   3.0488   3.7677  -3.5510
 FF1  H16  H  HNH1  0   0.404  -1.2182   2.8902   0.1225
 FF1  H17  H  HCH2  0   0.257  -3.4580   2.3666   0.3071
 FF1  H18  H  HCH2  0   0.264  -3.4831   1.7270  -1.3204
 FF1  H19  H  HCH2  0   0.267  -2.1141  -0.2612  -0.4958
 FF1  H20  H  HCH2  0   0.262  -2.2327   0.3720   1.1198
 FF1  H21  H  HCH3  0   0.249  -4.0723   1.5601   2.4530
 FF1  H22  H  HCH3  0   0.258  -4.9364   0.4907   3.5454
 FF1  H23  H  HCH3  0   0.254  -3.2928   0.1063   3.0512
 FF1  H24  H  HCH3  0   0.246  -3.0239  -1.8873  -1.9372
 FF1  H25  H  HCH3  0   0.254  -4.5415  -1.6841  -2.7982
 FF1  H26  H  HCH3  0   0.252  -3.5364  -0.2868  -2.4226
 FF1  H27  H  HCR6  0   0.226  -6.2807  -2.2972  -1.3974
 FF1  H28  H  HCR6  0   0.231  -7.5119  -2.1357   0.7368
 FF1  H29  H  HCR6  0   0.229  -6.5610  -0.8394   2.6066
 FF1  H4   H  HNR5  0   0.391  -3.7088  -4.1212   0.5427

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
 FF1  C15  C14  aromatic  1.389  0.020  1.389
 FF1  C15  C16  aromatic  1.378  0.020  1.378
 FF1  C14  C13  aromatic  1.388  0.020  1.388
 FF1  C    C1   single    1.504  0.020  1.504
 FF1  F    C16  single    1.338  0.020  1.338
 FF1  C2   C1   aromatic  1.392  0.020  1.392
 FF1  C2   C3   aromatic  1.385  0.020  1.385
 FF1  C16  C11  aromatic  1.389  0.020  1.389
 FF1  C27  N5   aromatic  1.310  0.020  1.310
 FF1  C27  C28  aromatic  1.421  0.020  1.421
 FF1  O2   C22  double    1.222  0.020  1.222
 FF1  C13  C17  single    1.524  0.020  1.524
 FF1  C13  C12  aromatic  1.392  0.020  1.392
 FF1  N5   N4   aromatic  1.331  0.020  1.331
 FF1  C1   C7   aromatic  1.401  0.020  1.401
 FF1  C17  N1   single    1.441  0.020  1.441
 FF1  C17  C21  single    1.512  0.020  1.512
 FF1  C3   C4   aromatic  1.385  0.020  1.385
 FF1  C29  C28  aromatic  1.401  0.020  1.401
 FF1  C29  C23  aromatic  1.381  0.020  1.381
 FF1  C28  C26  aromatic  1.403  0.020  1.403
 FF1  C11  C12  aromatic  1.390  0.020  1.390
 FF1  C11  C10  single    1.497  0.020  1.497
 FF1  C22  C21  single    1.485  0.020  1.485
 FF1  C22  N3   single    1.355  0.020  1.355
 FF1  N1   C18  single    1.351  0.020  1.351
 FF1  N4   C26  aromatic  1.353  0.020  1.353
 FF1  C21  C19  double    1.340  0.020  1.340
 FF1  C7   C8   single    1.504  0.020  1.504
 FF1  C7   C5   aromatic  1.402  0.020  1.402
 FF1  C23  N3   single    1.405  0.020  1.405
 FF1  C23  C24  aromatic  1.419  0.020  1.419
 FF1  C26  C25  aromatic  1.398  0.020  1.398
 FF1  C10  N    single    1.342  0.020  1.342
 FF1  C10  O    double    1.222  0.020  1.222
 FF1  C4   C5   aromatic  1.392  0.020  1.392
 FF1  N    C9   single    1.447  0.020  1.447
 FF1  C8   C9   single    1.533  0.020  1.533
 FF1  C5   C6   single    1.503  0.020  1.503
 FF1  C18  O1   double    1.221  0.020  1.221
 FF1  C18  N2   single    1.376  0.020  1.376
 FF1  C25  C24  aromatic  1.372  0.020  1.372
 FF1  C19  N2   single    1.385  0.020  1.385
 FF1  C19  C20  single    1.494  0.020  1.494
 FF1  N3   H1   single    0.860  0.020  1.020
 FF1  C29  H2   single    0.930  0.020  1.080
 FF1  C27  H3   single    0.930  0.020  1.080
 FF1  C25  H5   single    0.930  0.020  1.080
 FF1  C24  H6   single    0.930  0.020  1.080
 FF1  C20  H7   single    0.970  0.020  1.090
 FF1  C20  H8   single    0.970  0.020  1.090
 FF1  C20  H9   single    0.970  0.020  1.090
 FF1  N2   H10  single    0.890  0.020  1.040
 FF1  N1   H11  single    0.860  0.020  1.020
 FF1  C17  H12  single    0.970  0.020  1.090
 FF1  C12  H13  single    0.930  0.020  1.080
 FF1  C14  H14  single    0.930  0.020  1.080
 FF1  C15  H15  single    0.930  0.020  1.080
 FF1  N    H16  single    0.860  0.020  1.020
 FF1  C9   H17  single    0.970  0.020  1.090
 FF1  C9   H18  single    0.970  0.020  1.090
 FF1  C8   H19  single    0.970  0.020  1.090
 FF1  C8   H20  single    0.970  0.020  1.090
 FF1  C    H21  single    0.970  0.020  1.090
 FF1  C    H22  single    0.970  0.020  1.090
 FF1  C    H23  single    0.970  0.020  1.090
 FF1  C6   H24  single    0.970  0.020  1.090
 FF1  C6   H25  single    0.970  0.020  1.090
 FF1  C6   H26  single    0.970  0.020  1.090
 FF1  C4   H27  single    0.930  0.020  1.080
 FF1  C3   H28  single    0.930  0.020  1.080
 FF1  C2   H29  single    0.930  0.020  1.080
 FF1  N4   H4   single    0.860  0.020  1.020

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
 FF1  C21  C22  N3   115.12  3.000
 FF1  N3   C22  O2   123.80  3.000
 FF1  C21  C22  O2   120.94  3.000
 FF1  H1   N3   C23  114.85  3.000
 FF1  H1   N3   C22  115.64  3.000
 FF1  C23  N3   C22  128.59  3.000
 FF1  C24  C23  C29  120.32  3.000
 FF1  C24  C23  N3   115.22  3.000
 FF1  C29  C23  N3   124.46  3.000
 FF1  H2   C29  C28  120.27  3.000
 FF1  H2   C29  C23  121.98  3.000
 FF1  C28  C29  C23  117.75  3.000
 FF1  C26  C28  C27  103.93  3.000
 FF1  C26  C28  C29  121.11  3.000
 FF1  C27  C28  C29  134.96  3.000
 FF1  H3   C27  N5   120.65  3.000
 FF1  H3   C27  C28  128.53  3.000
 FF1  N5   C27  C28  110.83  3.000
 FF1  N4   N5   C27  106.89  3.000
 FF1  H4   N4   C26  127.95  3.000
 FF1  H4   N4   N5   119.71  3.000
 FF1  C26  N4   N5   112.24  3.000
 FF1  C25  C26  N4   132.62  3.000
 FF1  C25  C26  C28  121.26  3.000
 FF1  N4   C26  C28  106.11  3.000
 FF1  H5   C25  C24  120.80  3.000
 FF1  H5   C25  C26  122.14  3.000
 FF1  C24  C25  C26  117.05  3.000
 FF1  H6   C24  C25  118.68  3.000
 FF1  H6   C24  C23  118.85  3.000
 FF1  C25  C24  C23  122.47  3.000
 FF1  C17  C21  C19  119.36  3.000
 FF1  C19  C21  C22  125.44  3.000
 FF1  C17  C21  C22  115.20  3.000
 FF1  N2   C19  C20  113.95  3.000
 FF1  C20  C19  C21  126.99  3.000
 FF1  N2   C19  C21  119.04  3.000
 FF1  H9   C20  H8   107.95  3.000
 FF1  H9   C20  H7   108.25  3.000
 FF1  H8   C20  H7   107.34  3.000
 FF1  H9   C20  C19  112.70  3.000
 FF1  H8   C20  C19  110.06  3.000
 FF1  H7   C20  C19  110.37  3.000
 FF1  H10  N2   C18  115.25  3.000
 FF1  H10  N2   C19  118.11  3.000
 FF1  C18  N2   C19  123.77  3.000
 FF1  N1   C18  O1   123.86  3.000
 FF1  O1   C18  N2   121.68  3.000
 FF1  N1   C18  N2   114.44  3.000
 FF1  H11  N1   C17  117.67  3.000
 FF1  H11  N1   C18  116.02  3.000
 FF1  C17  N1   C18  124.57  3.000
 FF1  H12  C17  C13  108.20  3.000
 FF1  H12  C17  N1   107.14  3.000
 FF1  C13  C17  N1   113.57  3.000
 FF1  H12  C17  C21  109.01  3.000
 FF1  N1   C17  C21  109.72  3.000
 FF1  C13  C17  C21  109.09  3.000
 FF1  C14  C13  C12  118.33  3.000
 FF1  C12  C13  C17  118.83  3.000
 FF1  C14  C13  C17  122.78  3.000
 FF1  H13  C12  C11  118.34  3.000
 FF1  H13  C12  C13  119.60  3.000
 FF1  C11  C12  C13  122.04  3.000
 FF1  H14  C14  C15  118.24  3.000
 FF1  H14  C14  C13  120.90  3.000
 FF1  C15  C14  C13  120.85  3.000
 FF1  H15  C15  C16  120.03  3.000
 FF1  H15  C15  C14  120.69  3.000
 FF1  C16  C15  C14  119.28  3.000
 FF1  C11  C16  F    119.53  3.000
 FF1  C11  C16  C15  121.76  3.000
 FF1  F    C16  C15  118.69  3.000
 FF1  C10  C11  C16  121.77  3.000
 FF1  C10  C11  C12  120.25  3.000
 FF1  C16  C11  C12  117.69  3.000
 FF1  N    C10  O    123.60  3.000
 FF1  O    C10  C11  121.08  3.000
 FF1  N    C10  C11  115.28  3.000
 FF1  H16  N    C9   117.67  3.000
 FF1  H16  N    C10  119.08  3.000
 FF1  C9   N    C10  122.39  3.000
 FF1  H18  C9   H17  106.72  3.000
 FF1  H18  C9   C8   110.74  3.000
 FF1  H17  C9   C8   110.47  3.000
 FF1  H18  C9   N    109.39  3.000
 FF1  H17  C9   N    107.64  3.000
 FF1  C8   C9   N    111.70  3.000
 FF1  H20  C8   H19  105.70  3.000
 FF1  H20  C8   C7   110.62  3.000
 FF1  H19  C8   C7   110.26  3.000
 FF1  H20  C8   C9   108.65  3.000
 FF1  H19  C8   C9   109.06  3.000
 FF1  C7   C8   C9   112.32  3.000
 FF1  C5   C7   C1   119.87  3.000
 FF1  C5   C7   C8   119.74  3.000
 FF1  C1   C7   C8   120.37  3.000
 FF1  C2   C1   C    119.23  3.000
 FF1  C2   C1   C7   119.34  3.000
 FF1  C    C1   C7   121.42  3.000
 FF1  H23  C    H22  107.49  3.000
 FF1  H23  C    H21  106.97  3.000
 FF1  H22  C    H21  107.26  3.000
 FF1  H23  C    C1   111.68  3.000
 FF1  H22  C    C1   110.90  3.000
 FF1  H21  C    C1   112.28  3.000
 FF1  C4   C5   C6   119.21  3.000
 FF1  C6   C5   C7   121.33  3.000
 FF1  C4   C5   C7   119.44  3.000
 FF1  H26  C6   H25  107.85  3.000
 FF1  H26  C6   H24  106.53  3.000
 FF1  H25  C6   H24  107.24  3.000
 FF1  H26  C6   C5   112.80  3.000
 FF1  H25  C6   C5   110.87  3.000
 FF1  H24  C6   C5   111.28  3.000
 FF1  H27  C4   C3   119.78  3.000
 FF1  H27  C4   C5   119.41  3.000
 FF1  C3   C4   C5   120.80  3.000
 FF1  H28  C3   C2   120.18  3.000
 FF1  H28  C3   C4   120.24  3.000
 FF1  C2   C3   C4   119.58  3.000
 FF1  H29  C2   C3   119.68  3.000
 FF1  H29  C2   C1   119.37  3.000
 FF1  C3   C2   C1   120.94  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
 FF1  CONST_01  C27  C28  C29  C23   180.00   0.0  0
 FF1  CONST_02  C26  C28  C29  C23     0.00   0.0  0
 FF1  CONST_03  C26  C25  C24  C23     0.00   0.0  0
 FF1  CONST_04  N5   C27  C28  C29   180.00   0.0  0
 FF1  CONST_05  N4   C26  C28  C29   180.00   0.0  0
 FF1  CONST_06  C25  C26  C28  C29     0.00   0.0  0
 FF1  CONST_07  C25  C24  C23  C29     0.00   0.0  0
 FF1  CONST_08  N4   N5   C27  C28     0.00   0.0  0
 FF1  CONST_09  C24  C23  C29  C28     0.00   0.0  0
 FF1  CONST_10  N5   N4   C26  C28     0.00   0.0  0
 FF1  CONST_11  C24  C25  C26  C28     0.00   0.0  0
 FF1  CONST_12  C26  N4   N5   C27     0.00   0.0  0
 FF1  CONST_13  N4   C26  C28  C27     0.00   0.0  0
 FF1  CONST_14  C25  C26  C28  C27   180.00   0.0  0
 FF1  CONST_15  C26  C28  C27  N5      0.00   0.0  0
 FF1  CONST_16  C25  C26  N4   N5    180.00   0.0  0
 FF1  CONST_17  C24  C25  C26  N4    180.00   0.0  0
 FF1  CONST_18  C16  C15  C14  C13     0.00   0.0  0
 FF1  CONST_19  C16  C11  C12  C13     0.00   0.0  0
 FF1  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 FF1  CONST_21  C15  C16  C11  C12     0.00   0.0  0
 FF1  CONST_22  C11  C16  C15  C14     0.00   0.0  0
 FF1  CONST_23  C11  C12  C13  C14     0.00   0.0  0
 FF1  CONST_24  C3   C2   C1   C7      0.00   0.0  0
 FF1  CONST_25  C3   C4   C5   C7      0.00   0.0  0
 FF1  CONST_26  C4   C3   C2   C1      0.00   0.0  0
 FF1  CONST_27  C4   C5   C7   C1      0.00   0.0  0
 FF1  CONST_28  C2   C1   C7   C5      0.00   0.0  0
 FF1  CONST_29  C2   C3   C4   C5      0.00   0.0  0
 FF1  CONST_30  C15  C14  C13  C17   180.00   0.0  0
 FF1  CONST_31  C11  C12  C13  C17   180.00   0.0  0
 FF1  CONST_32  N1   C18  N2   C19     0.00   0.0  0
 FF1  CONST_33  C17  N1   C18  N2      0.00   0.0  0
 FF1  CONST_34  C28  C29  C23  N3    180.00   0.0  0
 FF1  CONST_35  C25  C24  C23  N3    180.00   0.0  0
 FF1  CONST_36  C10  C11  C12  C13   180.00   0.0  0
 FF1  CONST_37  F    C16  C11  C12   180.00   0.0  0
 FF1  CONST_38  F    C16  C15  C14   180.00   0.0  0
 FF1  CONST_39  C10  C11  C16  C15   180.00   0.0  0
 FF1  CONST_40  C2   C1   C7   C8    180.00   0.0  0
 FF1  CONST_41  C4   C5   C7   C8    180.00   0.0  0
 FF1  CONST_42  C6   C5   C7   C1    180.00   0.0  0
 FF1  CONST_43  C3   C2   C1   C     180.00   0.0  0
 FF1  CONST_44  C5   C7   C1   C     180.00   0.0  0
 FF1  CONST_45  C3   C4   C5   C6    180.00   0.0  0
 FF1  CONST_46  O1   C18  N2   C19   180.00   0.0  0
 FF1  CONST_47  C17  N1   C18  O1    180.00   0.0  0
 FF1  CONST_48  H5   C25  C24  C23   180.00   0.0  0
 FF1  CONST_49  H3   C27  C28  C29     0.00   0.0  0
 FF1  CONST_50  H6   C24  C23  C29   180.00   0.0  0
 FF1  CONST_51  H4   N4   C26  C28   180.00   0.0  0
 FF1  CONST_52  H2   C29  C28  C27     0.00   0.0  0
 FF1  CONST_53  H14  C14  C13  C17     0.00   0.0  0
 FF1  CONST_54  H13  C12  C13  C17     0.00   0.0  0
 FF1  CONST_55  H15  C15  C14  C13   180.00   0.0  0
 FF1  CONST_56  H29  C2   C1   C7    180.00   0.0  0
 FF1  CONST_57  H27  C4   C5   C7    180.00   0.0  0
 FF1  CONST_58  H28  C3   C2   C1    180.00   0.0  0
 FF1  CONST_59  H11  N1   C18  N2    180.00   0.0  0
 FF1  CONST_60  H10  N2   C18  N1    180.00   0.0  0
 FF1  CONST_61  C21  C22  N3   C23   180.00   0.0  0
 FF1  CONST_62  C29  C23  N3   C22     0.00   0.0  0
 FF1  CONST_63  C24  C23  N3   C22   180.00   0.0  0
 FF1  CONST_64  H1   N3   C23  C29   180.00   0.0  0
 FF1  CONST_65  C23  N3   C22  O2      0.00   0.0  0
 FF1  CONST_67  H16  N    C10  C11     0.00   0.0  0
 FF1  CONST_68  C9   N    C10  O       0.00   0.0  0
 FF1  Var_01    C18  N2   C19  C21    18.56  30.0  1
 FF1  Var_02    C17  C21  C19  N2      2.77  30.0  1
 FF1  Var_03    N    C10  C11  C12    45.11  30.0  2
 FF1  Var_04    C1   C7   C8   C9    -90.34  30.0  2
 FF1  Var_05    H7   C20  C19  C21   112.11  30.0  3
 FF1  Var_06    H21  C    C1   C7     59.22  30.0  2
 FF1  Var_07    H24  C6   C5   C7     70.76  30.0  2
 FF1  Var_08    C7   C8   C9   N    -176.35  30.0  1
 FF1  Var_09    C8   C9   N    C10    78.86  30.0  3

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
 FF1  chir_01  C17  C13  N1  C21  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
 FF1  plan-1  C17  0.020
 FF1  plan-1  C13  0.020
 FF1  plan-1  C12  0.020
 FF1  plan-1  C14  0.020
 FF1  plan-1  C15  0.020
 FF1  plan-1  C16  0.020
 FF1  plan-1  F    0.020
 FF1  plan-1  C11  0.020
 FF1  plan-1  C10  0.020
 FF1  plan-1  H13  0.020
 FF1  plan-1  H14  0.020
 FF1  plan-1  H15  0.020
 FF1  plan-2  C8   0.020
 FF1  plan-2  C7   0.020
 FF1  plan-2  C1   0.020
 FF1  plan-2  C    0.020
 FF1  plan-2  C5   0.020
 FF1  plan-2  C6   0.020
 FF1  plan-2  C4   0.020
 FF1  plan-2  C3   0.020
 FF1  plan-2  C2   0.020
 FF1  plan-2  H27  0.020
 FF1  plan-2  H28  0.020
 FF1  plan-2  H29  0.020
 FF1  plan-3  N3   0.020
 FF1  plan-3  C23  0.020
 FF1  plan-3  C29  0.020
 FF1  plan-3  C28  0.020
 FF1  plan-3  C27  0.020
 FF1  plan-3  N5   0.020
 FF1  plan-3  N4   0.020
 FF1  plan-3  C26  0.020
 FF1  plan-3  C25  0.020
 FF1  plan-3  C24  0.020
 FF1  plan-3  H2   0.020
 FF1  plan-3  H3   0.020
 FF1  plan-3  H5   0.020
 FF1  plan-3  H6   0.020
 FF1  plan-3  H4   0.020
 FF1  plan-4  C11  0.020
 FF1  plan-4  C10  0.020
 FF1  plan-4  O    0.020
 FF1  plan-4  N    0.020
 FF1  plan-4  C9   0.020
 FF1  plan-4  H16  0.020
 FF1  plan-5  O2   0.020
 FF1  plan-5  C22  0.020
 FF1  plan-5  N3   0.020
 FF1  plan-5  C23  0.020
 FF1  plan-5  C21  0.020
 FF1  plan-5  H1   0.020
 FF1  plan-6  C19  0.020
 FF1  plan-6  N2   0.020
 FF1  plan-6  C18  0.020
 FF1  plan-6  O1   0.020
 FF1  plan-6  N1   0.020
 FF1  plan-6  C17  0.020
 FF1  plan-6  H10  0.020
 FF1  plan-6  H11  0.020

