# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:06:11 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1
#
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
 9CV  9CV  5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide  ligand  70  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9CV
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
 9CV  F    F  F     0  -0.306  -14.3791   1.9338  26.2188
 9CV  C21  C  CR6   0   0.467  -14.0169   2.9939  25.4813
 9CV  C20  C  CR16  0  -0.378  -14.9410   3.6325  24.6877
 9CV  C19  C  CR16  0  -0.285  -14.5457   4.7283  23.9285
 9CV  C22  C  CR6   0   0.237  -12.6952   3.4268  25.5478
 9CV  O1   O  O2    0  -0.503  -11.8704   2.7403  26.3780
 9CV  C24  C  CR6   0   0.302  -10.5150   2.9583  26.2837
 9CV  C29  C  CR16  0  -0.277   -9.8036   2.4629  25.1994
 9CV  C28  C  CR16  0  -0.227   -8.4333   2.6715  25.1382
 9CV  C27  C  CR16  0  -0.240   -7.7815   3.3637  26.1517
 9CV  C26  C  CR16  0  -0.230   -8.5052   3.8395  27.2353
 9CV  C25  C  CR16  0  -0.287   -9.8794   3.6471  27.3036
 9CV  C23  C  CR16  0  -0.348  -12.3165   4.5239  24.7910
 9CV  C18  C  CR6   0   0.098  -13.2338   5.1758  23.9708
 9CV  C17  C  CH2   0  -0.363  -12.7813   6.3355  23.1068
 9CV  N5   N  NH1   0  -0.671  -11.7819   7.1865  23.7067
 9CV  C4   C  CR6   0   0.255  -12.0710   7.8653  24.8772
 9CV  C3   C  CR16  0  -0.210  -13.3483   8.0873  25.3406
 9CV  C5   C  CR6   0   0.466  -10.9969   8.3836  25.6598
 9CV  N1   N  N     0  -0.443  -11.1992   9.0047  26.8061
 9CV  C6   C  CR16  0  -0.102  -12.4432   9.2057  27.2360
 9CV  C2   C  CR6   0  -0.145  -13.5581   8.8001  26.5301
 9CV  C1   C  C     0   0.524  -14.9567   9.0206  26.9868
 9CV  O    O  O     0  -0.501  -15.8806   8.3359  26.5610
 9CV  N    N  NH1   0  -0.638  -15.1528  10.0041  27.8797
 9CV  C    C  CH3   0  -0.493  -16.4656  10.3289  28.3840
 9CV  N2   N  NH1   0  -0.698   -9.7156   8.1769  25.2276
 9CV  C7   C  CH1   0  -0.014   -8.5628   8.5780  26.0123
 9CV  C11  C  CH2   0  -0.442   -8.3742   7.6752  27.2308
 9CV  C10  C  CH2   0  -0.335   -7.0793   8.0307  27.9545
 9CV  N3   N  NT    0  -0.477   -5.9381   7.9062  27.0644
 9CV  C9   C  CH2   0  -0.320   -6.0615   8.8098  25.9326
 9CV  C8   C  CH2   0  -0.469   -7.3218   8.5209  25.1240
 9CV  C12  C  CR6   0   0.519   -5.2957   6.7025  26.9080
 9CV  N4   N  N     0  -0.474   -4.5948   6.5266  25.7875
 9CV  C16  C  CR16  0  -0.057   -3.9086   5.4032  25.6152
 9CV  C15  C  CR16  0  -0.343   -3.8706   4.3696  26.5303
 9CV  C14  C  CR16  0  -0.133   -4.6028   4.5439  27.7023
 9CV  C13  C  CR16  0  -0.365   -5.3196   5.7026  27.9046
 9CV  H1   H  HCR6  0   0.263  -15.9633   3.2783  24.6633
 9CV  H2   H  HCR6  0   0.232  -15.2730   5.2327  23.3049
 9CV  H3   H  HCR6  0   0.259  -10.3147   1.9241  24.4113
 9CV  H4   H  HCR6  0   0.242   -7.8745   2.2888  24.2944
 9CV  H5   H  HCR6  0   0.251   -6.7135   3.5304  26.0999
 9CV  H6   H  HCR6  0   0.233   -8.0014   4.3708  28.0320
 9CV  H7   H  HCR6  0   0.252  -10.4500   4.0268  28.1414
 9CV  H8   H  HCR6  0   0.250  -11.2936   4.8755  24.8430
 9CV  H9   H  HCH2  0   0.240  -13.6464   6.9305  22.8048
 9CV  H10  H  HCH2  0   0.276  -12.3506   5.9477  22.1818
 9CV  H11  H  HNH1  0   0.357  -10.8618   6.7712  23.6974
 9CV  H12  H  HCR6  0   0.258  -14.2067   7.7036  24.8060
 9CV  H13  H  HCR6  0   0.215  -12.5252   9.6996  28.1983
 9CV  H14  H  HNH1  0   0.385  -14.4005  10.6333  28.1010
 9CV  H15  H  HCH3  0   0.241  -16.3580  11.0820  29.1590
 9CV  H16  H  HCH3  0   0.226  -17.1176  10.7273  27.6043
 9CV  H17  H  HCH3  0   0.235  -16.9501   9.4560  28.8192
 9CV  H18  H  HNH1  0   0.367   -9.5856   8.2476  24.2286
 9CV  H19  H  HCH1  0   0.218   -8.6867   9.6103  26.3683
 9CV  H20  H  HCH2  0   0.255   -9.2183   7.7751  27.9135
 9CV  H21  H  HCH2  0   0.242   -8.3417   6.6326  26.9014
 9CV  H22  H  HCH2  0   0.248   -6.9548   7.4243  28.8478
 9CV  H23  H  HCH2  0   0.239   -7.1184   9.0671  28.3033
 9CV  H24  H  HCH2  0   0.265   -5.1789   8.7407  25.3043
 9CV  H25  H  HCH2  0   0.231   -6.1029   9.8285  26.3295
 9CV  H26  H  HCH2  0   0.237   -7.4057   9.2485  24.3116
 9CV  H27  H  HCH2  0   0.232   -7.2408   7.5294  24.6665
 9CV  H28  H  HCR6  0   0.236   -3.3571   5.3272  24.6835
 9CV  H29  H  HCR6  0   0.237   -3.2983   3.4732  26.3383
 9CV  H30  H  HCR6  0   0.246   -4.6162   3.7734  28.4627
 9CV  H31  H  HCR6  0   0.238   -5.8719   5.8241  28.8240

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
 9CV  C17  N5   single    1.443  0.020  1.443
 9CV  C17  C18  single    1.515  0.020  1.515
 9CV  N5   C4   single    1.384  0.020  1.384
 9CV  C28  C29  aromatic  1.387  0.020  1.387
 9CV  C28  C27  aromatic  1.390  0.020  1.390
 9CV  C18  C19  aromatic  1.387  0.020  1.387
 9CV  C18  C23  aromatic  1.393  0.020  1.393
 9CV  C29  C24  aromatic  1.388  0.020  1.388
 9CV  C8   C9   single    1.525  0.020  1.525
 9CV  C8   C7   single    1.527  0.020  1.527
 9CV  C19  C20  aromatic  1.390  0.020  1.390
 9CV  C4   C3   aromatic  1.377  0.020  1.377
 9CV  C4   C5   aromatic  1.426  0.020  1.426
 9CV  N2   C5   single    1.368  0.020  1.368
 9CV  N2   C7   single    1.451  0.020  1.451
 9CV  C27  C26  aromatic  1.387  0.020  1.387
 9CV  C23  C22  aromatic  1.386  0.020  1.386
 9CV  C3   C2   aromatic  1.402  0.020  1.402
 9CV  C5   N1   aromatic  1.319  0.020  1.319
 9CV  C9   N3   single    1.453  0.020  1.453
 9CV  C7   C11  single    1.528  0.020  1.528
 9CV  C20  C21  aromatic  1.375  0.020  1.375
 9CV  C22  C21  aromatic  1.392  0.020  1.392
 9CV  C22  O1   single    1.357  0.020  1.357
 9CV  C24  O1   single    1.376  0.020  1.376
 9CV  C24  C25  aromatic  1.385  0.020  1.385
 9CV  N4   C16  aromatic  1.328  0.020  1.328
 9CV  N4   C12  aromatic  1.333  0.020  1.333
 9CV  C2   C6   aromatic  1.381  0.020  1.381
 9CV  C2   C1   single    1.488  0.020  1.488
 9CV  C26  C25  aromatic  1.389  0.020  1.389
 9CV  N1   C6   aromatic  1.331  0.020  1.331
 9CV  C21  F    single    1.341  0.020  1.341
 9CV  C16  C15  aromatic  1.381  0.020  1.381
 9CV  O    C1   double    1.226  0.020  1.226
 9CV  C1   N    single    1.343  0.020  1.343
 9CV  N3   C12  single    1.373  0.020  1.373
 9CV  N3   C10  single    1.453  0.020  1.453
 9CV  C12  C13  aromatic  1.412  0.020  1.412
 9CV  C11  C10  single    1.525  0.020  1.525
 9CV  C15  C14  aromatic  1.393  0.020  1.393
 9CV  N    C    single    1.443  0.020  1.443
 9CV  C13  C14  aromatic  1.377  0.020  1.377
 9CV  C20  H1   single    0.930  0.020  1.080
 9CV  C19  H2   single    0.930  0.020  1.080
 9CV  C29  H3   single    0.930  0.020  1.080
 9CV  C28  H4   single    0.930  0.020  1.080
 9CV  C27  H5   single    0.930  0.020  1.080
 9CV  C26  H6   single    0.930  0.020  1.080
 9CV  C25  H7   single    0.930  0.020  1.080
 9CV  C23  H8   single    0.930  0.020  1.080
 9CV  C17  H9   single    0.970  0.020  1.090
 9CV  C17  H10  single    0.970  0.020  1.090
 9CV  N5   H11  single    0.890  0.020  1.040
 9CV  C3   H12  single    0.930  0.020  1.080
 9CV  C6   H13  single    0.930  0.020  1.080
 9CV  N    H14  single    0.860  0.020  1.020
 9CV  C    H15  single    0.970  0.020  1.090
 9CV  C    H16  single    0.970  0.020  1.090
 9CV  C    H17  single    0.970  0.020  1.090
 9CV  N2   H18  single    0.890  0.020  1.040
 9CV  C7   H19  single    0.970  0.020  1.090
 9CV  C11  H20  single    0.970  0.020  1.090
 9CV  C11  H21  single    0.970  0.020  1.090
 9CV  C10  H22  single    0.970  0.020  1.090
 9CV  C10  H23  single    0.970  0.020  1.090
 9CV  C9   H24  single    0.970  0.020  1.090
 9CV  C9   H25  single    0.970  0.020  1.090
 9CV  C8   H26  single    0.970  0.020  1.090
 9CV  C8   H27  single    0.970  0.020  1.090
 9CV  C16  H28  single    0.930  0.020  1.080
 9CV  C15  H29  single    0.930  0.020  1.080
 9CV  C14  H30  single    0.930  0.020  1.080
 9CV  C13  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
 9CV  C22  C21  C20  121.40  3.000
 9CV  C22  C21  F    118.41  3.000
 9CV  C20  C21  F    120.19  3.000
 9CV  H1   C20  C19  120.94  3.000
 9CV  H1   C20  C21  119.73  3.000
 9CV  C19  C20  C21  119.33  3.000
 9CV  H2   C19  C18  120.18  3.000
 9CV  H2   C19  C20  119.38  3.000
 9CV  C18  C19  C20  120.44  3.000
 9CV  C23  C22  O1   124.66  3.000
 9CV  O1   C22  C21  116.68  3.000
 9CV  C23  C22  C21  118.65  3.000
 9CV  C24  O1   C22  118.47  3.000
 9CV  C25  C24  C29  121.16  3.000
 9CV  C25  C24  O1   118.71  3.000
 9CV  C29  C24  O1   120.11  3.000
 9CV  H3   C29  C28  120.59  3.000
 9CV  H3   C29  C24  120.27  3.000
 9CV  C28  C29  C24  119.14  3.000
 9CV  H4   C28  C27  120.18  3.000
 9CV  H4   C28  C29  119.42  3.000
 9CV  C27  C28  C29  120.40  3.000
 9CV  H5   C27  C26  119.96  3.000
 9CV  H5   C27  C28  120.32  3.000
 9CV  C26  C27  C28  119.72  3.000
 9CV  H6   C26  C25  119.50  3.000
 9CV  H6   C26  C27  120.05  3.000
 9CV  C25  C26  C27  120.46  3.000
 9CV  H7   C25  C26  120.72  3.000
 9CV  H7   C25  C24  120.16  3.000
 9CV  C26  C25  C24  119.12  3.000
 9CV  H8   C23  C18  119.90  3.000
 9CV  H8   C23  C22  119.28  3.000
 9CV  C18  C23  C22  120.82  3.000
 9CV  C17  C18  C23  119.83  3.000
 9CV  C23  C18  C19  119.34  3.000
 9CV  C17  C18  C19  120.80  3.000
 9CV  H10  C17  H9   105.77  3.000
 9CV  H10  C17  N5   106.77  3.000
 9CV  H9   C17  N5   110.00  3.000
 9CV  H10  C17  C18  109.22  3.000
 9CV  H9   C17  C18  109.75  3.000
 9CV  N5   C17  C18  114.90  3.000
 9CV  H11  N5   C4   113.58  3.000
 9CV  H11  N5   C17  112.62  3.000
 9CV  C4   N5   C17  119.75  3.000
 9CV  C5   C4   C3   117.09  3.000
 9CV  C5   C4   N5   119.01  3.000
 9CV  C3   C4   N5   123.89  3.000
 9CV  H12  C3   C2   118.74  3.000
 9CV  H12  C3   C4   120.85  3.000
 9CV  C2   C3   C4   120.41  3.000
 9CV  N2   C5   N1   119.29  3.000
 9CV  N1   C5   C4   122.16  3.000
 9CV  N2   C5   C4   118.50  3.000
 9CV  C6   N1   C5   119.66  3.000
 9CV  H13  C6   C2   121.76  3.000
 9CV  H13  C6   N1   115.20  3.000
 9CV  C2   C6   N1   123.03  3.000
 9CV  C1   C2   C6   123.96  3.000
 9CV  C1   C2   C3   118.44  3.000
 9CV  C6   C2   C3   117.53  3.000
 9CV  N    C1   O    121.99  3.000
 9CV  N    C1   C2   116.74  3.000
 9CV  O    C1   C2   121.26  3.000
 9CV  H14  N    C    117.57  3.000
 9CV  H14  N    C1   119.70  3.000
 9CV  C    N    C1   122.01  3.000
 9CV  H17  C    H16  108.20  3.000
 9CV  H17  C    H15  108.34  3.000
 9CV  H16  C    H15  108.41  3.000
 9CV  H17  C    N    111.34  3.000
 9CV  H16  C    N    112.07  3.000
 9CV  H15  C    N    108.38  3.000
 9CV  H18  N2   C7   114.41  3.000
 9CV  H18  N2   C5   115.00  3.000
 9CV  C7   N2   C5   122.11  3.000
 9CV  H19  C7   C8   108.36  3.000
 9CV  H19  C7   C11  108.09  3.000
 9CV  C8   C7   C11  109.96  3.000
 9CV  H19  C7   N2   110.20  3.000
 9CV  C11  C7   N2   111.47  3.000
 9CV  C8   C7   N2   108.70  3.000
 9CV  H21  C11  H20  107.39  3.000
 9CV  H21  C11  C10  109.86  3.000
 9CV  H20  C11  C10  109.81  3.000
 9CV  H21  C11  C7   109.06  3.000
 9CV  H20  C11  C7   110.47  3.000
 9CV  C10  C11  C7   110.20  3.000
 9CV  H23  C10  H22  105.70  3.000
 9CV  H23  C10  N3   107.73  3.000
 9CV  H22  C10  N3   111.46  3.000
 9CV  H23  C10  C11  109.98  3.000
 9CV  H22  C10  C11  110.92  3.000
 9CV  N3   C10  C11  110.87  3.000
 9CV  C12  N3   C9   119.73  3.000
 9CV  C12  N3   C10  120.82  3.000
 9CV  C9   N3   C10  110.93  3.000
 9CV  H25  C9   H24  107.46  3.000
 9CV  H25  C9   C8   109.72  3.000
 9CV  H24  C9   C8   110.67  3.000
 9CV  H25  C9   N3   107.43  3.000
 9CV  H24  C9   N3   110.00  3.000
 9CV  C8   C9   N3   111.43  3.000
 9CV  H27  C8   H26  107.32  3.000
 9CV  H27  C8   C9   109.39  3.000
 9CV  H26  C8   C9   109.34  3.000
 9CV  H27  C8   C7   109.69  3.000
 9CV  H26  C8   C7   110.17  3.000
 9CV  C9   C8   C7   110.86  3.000
 9CV  C13  C12  N4   120.58  3.000
 9CV  C13  C12  N3   122.17  3.000
 9CV  N4   C12  N3   117.21  3.000
 9CV  C16  N4   C12  119.50  3.000
 9CV  H28  C16  C15  120.17  3.000
 9CV  H28  C16  N4   115.67  3.000
 9CV  C15  C16  N4   124.16  3.000
 9CV  H29  C15  C14  122.12  3.000
 9CV  H29  C15  C16  121.17  3.000
 9CV  C14  C15  C16  116.71  3.000
 9CV  H30  C14  C13  119.28  3.000
 9CV  H30  C14  C15  120.56  3.000
 9CV  C13  C14  C15  120.16  3.000
 9CV  H31  C13  C14  119.08  3.000
 9CV  H31  C13  C12  122.02  3.000
 9CV  C14  C13  C12  118.90  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
 9CV  CONST_01  C18  C19  C20  C21    0.00   0.0  0
 9CV  CONST_02  C18  C23  C22  C21    0.00   0.0  0
 9CV  CONST_03  C23  C18  C19  C20    0.00   0.0  0
 9CV  CONST_04  C23  C22  C21  C20    0.00   0.0  0
 9CV  CONST_05  C22  C23  C18  C19    0.00   0.0  0
 9CV  CONST_06  C22  C21  C20  C19    0.00   0.0  0
 9CV  CONST_07  C27  C28  C29  C24    0.00   0.0  0
 9CV  CONST_08  C27  C26  C25  C24    0.00   0.0  0
 9CV  CONST_09  C26  C27  C28  C29    0.00   0.0  0
 9CV  CONST_10  C26  C25  C24  C29    0.00   0.0  0
 9CV  CONST_11  C25  C24  C29  C28    0.00   0.0  0
 9CV  CONST_12  C25  C26  C27  C28    0.00   0.0  0
 9CV  CONST_13  C6   C2   C3   C4     0.00   0.0  0
 9CV  CONST_14  C6   N1   C5   C4     0.00   0.0  0
 9CV  CONST_15  N1   C5   C4   C3     0.00   0.0  0
 9CV  CONST_16  N1   C6   C2   C3     0.00   0.0  0
 9CV  CONST_17  C2   C3   C4   C5     0.00   0.0  0
 9CV  CONST_18  C2   C6   N1   C5     0.00   0.0  0
 9CV  CONST_19  C15  C16  N4   C12    0.00   0.0  0
 9CV  CONST_20  C15  C14  C13  C12    0.00   0.0  0
 9CV  CONST_21  C14  C15  C16  N4     0.00   0.0  0
 9CV  CONST_22  C14  C13  C12  N4     0.00   0.0  0
 9CV  CONST_23  C13  C12  N4   C16    0.00   0.0  0
 9CV  CONST_24  C13  C14  C15  C16    0.00   0.0  0
 9CV  CONST_25  C16  N4   C12  N3   180.00   0.0  0
 9CV  CONST_26  C14  C13  C12  N3   180.00   0.0  0
 9CV  CONST_27  C19  C20  C21  F    180.00   0.0  0
 9CV  CONST_28  C23  C22  C21  F    180.00   0.0  0
 9CV  CONST_29  C17  C18  C19  C20  180.00   0.0  0
 9CV  CONST_30  O1   C22  C21  C20  180.00   0.0  0
 9CV  CONST_31  C17  C18  C23  C22  180.00   0.0  0
 9CV  CONST_32  C18  C23  C22  O1   180.00   0.0  0
 9CV  CONST_33  C28  C29  C24  O1   180.00   0.0  0
 9CV  CONST_34  C26  C25  C24  O1   180.00   0.0  0
 9CV  CONST_35  C2   C3   C4   N5   180.00   0.0  0
 9CV  CONST_36  N1   C5   C4   N5   180.00   0.0  0
 9CV  CONST_37  C1   C2   C3   C4   180.00   0.0  0
 9CV  CONST_38  N2   C5   C4   C3   180.00   0.0  0
 9CV  CONST_39  C1   C2   C6   N1   180.00   0.0  0
 9CV  CONST_40  N2   C5   N1   C6   180.00   0.0  0
 9CV  CONST_41  C7   N2   C5   C4   180.00   0.0  0
 9CV  CONST_42  C7   N2   C5   N1     0.00   0.0  0
 9CV  CONST_43  H2   C19  C20  C21  180.00   0.0  0
 9CV  CONST_44  H8   C23  C22  C21  180.00   0.0  0
 9CV  CONST_45  H1   C20  C21  C22  180.00   0.0  0
 9CV  CONST_46  H4   C28  C29  C24  180.00   0.0  0
 9CV  CONST_47  H6   C26  C25  C24  180.00   0.0  0
 9CV  CONST_48  H5   C27  C28  C29  180.00   0.0  0
 9CV  CONST_49  H7   C25  C24  C29  180.00   0.0  0
 9CV  CONST_50  H3   C29  C28  C27  180.00   0.0  0
 9CV  CONST_51  H13  C6   C2   C3   180.00   0.0  0
 9CV  CONST_52  H12  C3   C4   C5   180.00   0.0  0
 9CV  CONST_53  H31  C13  C12  N3     0.00   0.0  0
 9CV  CONST_54  H28  C16  N4   C12  180.00   0.0  0
 9CV  CONST_55  H30  C14  C13  C12  180.00   0.0  0
 9CV  CONST_56  H29  C15  C16  N4   180.00   0.0  0
 9CV  CONST_61  C    N    C1   C2   180.00   0.0  0
 9CV  CONST_62  H14  N    C1   C2     0.00   0.0  0
 9CV  CONST_63  C    N    C1   O      0.00   0.0  0
 9CV  Var_01    N3   C9   C8   C7    55.66  30.0  1
 9CV  Var_02    N3   C10  C11  C7   -58.05  30.0  1
 9CV  Var_03    C9   N3   C10  C11   60.95  30.0  1
 9CV  Var_04    C8   C9   N3   C10  -59.71  30.0  1
 9CV  Var_05    N4   C12  N3   C10  157.37  30.0  2
 9CV  Var_06    C29  C24  O1   C22  -72.79  30.0  2
 9CV  Var_07    C23  C22  O1   C24  -13.46  30.0  3
 9CV  Var_08    N5   C17  C18  C19  145.54  30.0  2
 9CV  Var_09    C4   N5   C17  C18  -61.29  30.0  3
 9CV  Var_10    O    C1   C2   C3    18.49  30.0  2
 9CV  Var_11    H15  C    N    C1   174.40  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
 9CV  chir_01  C7  C8  N2  C11  negativ

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
 9CV  plan-1  O1   0.020
 9CV  plan-1  C24  0.020
 9CV  plan-1  C29  0.020
 9CV  plan-1  C28  0.020
 9CV  plan-1  C27  0.020
 9CV  plan-1  C26  0.020
 9CV  plan-1  C25  0.020
 9CV  plan-1  H3   0.020
 9CV  plan-1  H4   0.020
 9CV  plan-1  H5   0.020
 9CV  plan-1  H6   0.020
 9CV  plan-1  H7   0.020
 9CV  plan-2  F    0.020
 9CV  plan-2  C21  0.020
 9CV  plan-2  C20  0.020
 9CV  plan-2  C19  0.020
 9CV  plan-2  C22  0.020
 9CV  plan-2  O1   0.020
 9CV  plan-2  C23  0.020
 9CV  plan-2  C18  0.020
 9CV  plan-2  C17  0.020
 9CV  plan-2  H1   0.020
 9CV  plan-2  H2   0.020
 9CV  plan-2  H8   0.020
 9CV  plan-3  N5   0.020
 9CV  plan-3  C4   0.020
 9CV  plan-3  C3   0.020
 9CV  plan-3  C5   0.020
 9CV  plan-3  N1   0.020
 9CV  plan-3  C6   0.020
 9CV  plan-3  C2   0.020
 9CV  plan-3  C1   0.020
 9CV  plan-3  N2   0.020
 9CV  plan-3  H12  0.020
 9CV  plan-3  H13  0.020
 9CV  plan-4  N3   0.020
 9CV  plan-4  C12  0.020
 9CV  plan-4  N4   0.020
 9CV  plan-4  C16  0.020
 9CV  plan-4  C15  0.020
 9CV  plan-4  C14  0.020
 9CV  plan-4  C13  0.020
 9CV  plan-4  H28  0.020
 9CV  plan-4  H29  0.020
 9CV  plan-4  H30  0.020
 9CV  plan-4  H31  0.020
 9CV  plan-5  C17  0.020
 9CV  plan-5  N5   0.020
 9CV  plan-5  C4   0.020
 9CV  plan-5  H11  0.020
 9CV  plan-6  C5   0.020
 9CV  plan-6  N2   0.020
 9CV  plan-6  C7   0.020
 9CV  plan-6  H18  0.020
 9CV  plan-7  C2   0.020
 9CV  plan-7  C1   0.020
 9CV  plan-7  O    0.020
 9CV  plan-7  N    0.020
 9CV  plan-7  C    0.020
 9CV  plan-7  H14  0.020

