# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 02:10:27 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
#
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
 N6Z  N6Z  ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide  ligand  66  37  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N6Z
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
 N6Z  C2   C  CR16  0   0.036  -2.9587  -3.8612   1.0716
 N6Z  C11  C  CR16  0  -0.449   0.9044  -0.5225  -2.6144
 N6Z  C12  C  CR6   0   0.540  -0.3787  -0.6980  -3.0819
 N6Z  C13  C  CR16  0  -0.439  -1.3891  -1.2015  -2.2932
 N6Z  C20  C  CR6   0  -0.306   4.6297   0.2238  -0.3475
 N6Z  C22  C  CR6   0   0.582   5.2252   1.2588   0.3624
 N6Z  C23  C  CR16  0  -0.520   6.4907   1.1637   0.8980
 N6Z  C24  C  CR6   0   0.248   7.2322  -0.0042   0.7180
 N6Z  C25  C  CR16  0  -0.328   6.6542  -1.0520   0.0015
 N6Z  C26  C  CR16  0  -0.238   5.3749  -0.9412  -0.5145
 N6Z  C28  C  CH1   0  -0.373   8.5968  -0.1631   1.2633
 N6Z  C29  C  CH2   0  -0.474   9.5500   1.0009   1.3403
 N6Z  C30  C  CH2   0  -0.474   8.9803   0.4333   2.5927
 N6Z  N1   N  N     0  -0.425  -1.9785  -3.3577   0.3508
 N6Z  N3   N  N     0  -0.446  -4.1224  -3.2968   1.3547
 N6Z  C4   C  CR6   0   0.442  -4.3377  -2.0768   0.8672
 N6Z  C5   C  CR6   0   0.206  -3.3495  -1.4402   0.0811
 N6Z  C6   C  CR6   0   0.113  -2.1812  -2.1284  -0.1505
 N6Z  C7   C  CR6   0   0.042  -1.0993  -1.5401  -0.9755
 N6Z  N8   N  NH2   0  -0.822  -5.4934  -1.4570   1.1569
 N6Z  C9   C  CR6   0   0.025   0.1774  -1.3436  -0.4395
 N6Z  C10  C  CR6   0   0.346   1.1750  -0.8473  -1.2893
 N6Z  O14  O  O2    0  -0.485  -3.5930  -0.2029  -0.4168
 N6Z  N17  N  NH1   0  -0.755   2.4797  -0.7104  -0.7880
 N6Z  O21  O  O     0  -0.447   2.9313   1.3862  -1.5371
 N6Z  F27  F  F     0  -0.298   4.5344   2.3852   0.5724
 N6Z  C31  C  CH2   0  -0.346  -3.7057   2.1587  -0.1357
 N6Z  N32  N  NT    0  -0.456  -5.1578   2.1504  -0.1452
 N6Z  C33  C  C     0   0.557  -5.8197   2.4038   1.0090
 N6Z  C34  C  CH3   0  -0.531  -5.8454   1.7888  -1.3722
 N6Z  O35  O  O     0  -0.498  -5.2255   2.6738   2.0444
 N6Z  C36  C  CH2   0  -0.582  -7.3329   2.3312   0.9541
 N6Z  C37  C  CH3   0  -0.651  -7.9912   2.5659   2.3013
 N6Z  H1   H  HCR6  0   0.255  -2.7992  -4.8537   1.4805
 N6Z  H2   H  HCR6  0   0.290   1.6802  -0.1634  -3.2758
 N6Z  H3   H  HCR6  0   0.274  -2.3801  -1.3474  -2.7015
 N6Z  H4   H  HCH2  0   0.237  -3.3739   0.7157   1.4351
 N6Z  H5   H  HCH2  0   0.238  -2.0119   0.9299   0.3250
 N6Z  H6   H  HCH3  0   0.259   0.9461  -2.6096   1.1352
 N6Z  H7   H  HCH3  0   0.249   1.1793  -0.8852   1.4061
 N6Z  H8   H  HCH3  0   0.259  -0.4030  -1.6052   1.6223
 N6Z  H9   H  HCR6  0   0.277   6.8840   2.0054   1.4556
 N6Z  H10  H  HCR6  0   0.263   7.2128  -1.9657  -0.1561
 N6Z  H11  H  HCR6  0   0.280   4.9600  -1.7678  -1.0776
 N6Z  H12  H  HCH1  0   0.268   9.0452  -1.1225   1.0330
 N6Z  H13  H  HCH2  0   0.267  10.5881   0.8047   1.1067
 N6Z  H14  H  HCH2  0   0.258   9.1925   1.9664   1.0040
 N6Z  H15  H  HCH2  0   0.258   8.2286   1.0060   3.1216
 N6Z  H16  H  HCH2  0   0.267   9.6210  -0.1590   3.2325
 N6Z  H17  H  HNH2  0   0.403  -6.2310  -1.9902   1.5859
 N6Z  H18  H  HNH2  0   0.399  -5.7704  -0.6494   0.6278
 N6Z  H19  H  HNH1  0   0.423   2.8021  -1.4295  -0.1584
 N6Z  H20  H  HCH2  0   0.267  -3.3370   2.9811   0.4775
 N6Z  H21  H  HCH2  0   0.259  -3.3597   2.3431  -1.1531
 N6Z  H22  H  HCH3  0   0.238  -6.2997   0.7973  -1.3261
 N6Z  H23  H  HCH3  0   0.251  -6.6233   2.5085  -1.6241
 N6Z  H24  H  HCH3  0   0.263  -5.1309   1.7805  -2.1899
 N6Z  H25  H  HCH2  0   0.271  -7.6993   3.0610   0.2259
 N6Z  H26  H  HCH2  0   0.257  -7.6349   1.3578   0.5542
 N6Z  H27  H  HCH3  0   0.227  -7.6858   1.8216   3.0358
 N6Z  H28  H  HCH3  0   0.228  -7.7510   3.5498   2.7019
 N6Z  H29  H  HCH3  0   0.233  -9.0741   2.5047   2.1980
 N6Z  F18  F  F     0  -0.316  -0.6465  -0.3858  -4.3599
 N6Z  C15  C  CH2   0  -0.175  -3.1040   0.8719   0.3868
 N6Z  C16  C  CH3   0  -0.754   0.4897  -1.6264   1.0023
 N6Z  C19  C  C     0   0.533   3.2761   0.3794  -0.9501

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
 N6Z  C29  C30  single    1.488  0.020  1.488
 N6Z  C29  C28  single    1.506  0.020  1.506
 N6Z  C30  C28  single    1.507  0.020  1.507
 N6Z  C28  C24  single    1.478  0.020  1.478
 N6Z  C24  C25  aromatic  1.395  0.020  1.395
 N6Z  C24  C23  aromatic  1.395  0.020  1.395
 N6Z  C25  C26  aromatic  1.384  0.020  1.384
 N6Z  C23  C22  aromatic  1.377  0.020  1.377
 N6Z  C26  C20  aromatic  1.393  0.020  1.393
 N6Z  C37  C36  single    1.518  0.020  1.518
 N6Z  C22  C20  aromatic  1.389  0.020  1.389
 N6Z  C22  F27  single    1.338  0.020  1.338
 N6Z  C20  C19  single    1.490  0.020  1.490
 N6Z  C36  C33  single    1.516  0.020  1.516
 N6Z  N17  C19  single    1.360  0.020  1.360
 N6Z  N17  C10  single    1.404  0.020  1.404
 N6Z  C16  C9   single    1.502  0.020  1.502
 N6Z  C19  O21  double    1.215  0.020  1.215
 N6Z  C33  O35  double    1.224  0.020  1.224
 N6Z  C33  N32  single    1.354  0.020  1.354
 N6Z  C10  C9   aromatic  1.401  0.020  1.401
 N6Z  C10  C11  aromatic  1.391  0.020  1.391
 N6Z  C9   C7   aromatic  1.399  0.020  1.399
 N6Z  C34  N32  single    1.452  0.020  1.452
 N6Z  N32  C31  single    1.452  0.020  1.452
 N6Z  C15  C31  single    1.514  0.020  1.514
 N6Z  C15  O14  single    1.428  0.020  1.428
 N6Z  C11  C12  aromatic  1.377  0.020  1.377
 N6Z  C7   C6   single    1.482  0.020  1.482
 N6Z  C7   C13  aromatic  1.391  0.020  1.391
 N6Z  N1   C6   aromatic  1.343  0.020  1.343
 N6Z  N1   C2   aromatic  1.317  0.020  1.317
 N6Z  C6   C5   aromatic  1.376  0.020  1.376
 N6Z  C2   N3   aromatic  1.324  0.020  1.324
 N6Z  C5   O14  single    1.356  0.020  1.356
 N6Z  C5   C4   aromatic  1.414  0.020  1.414
 N6Z  N3   C4   aromatic  1.331  0.020  1.331
 N6Z  C12  C13  aromatic  1.377  0.020  1.377
 N6Z  C12  F18  single    1.343  0.020  1.343
 N6Z  C4   N8   single    1.343  0.020  1.343
 N6Z  C2   H1   single    0.930  0.020  1.080
 N6Z  C11  H2   single    0.930  0.020  1.080
 N6Z  C13  H3   single    0.930  0.020  1.080
 N6Z  C15  H4   single    0.970  0.020  1.090
 N6Z  C15  H5   single    0.970  0.020  1.090
 N6Z  C16  H6   single    0.970  0.020  1.090
 N6Z  C16  H7   single    0.970  0.020  1.090
 N6Z  C16  H8   single    0.970  0.020  1.090
 N6Z  C23  H9   single    0.930  0.020  1.080
 N6Z  C25  H10  single    0.930  0.020  1.080
 N6Z  C26  H11  single    0.930  0.020  1.080
 N6Z  C28  H12  single    0.970  0.020  1.090
 N6Z  C29  H13  single    0.970  0.020  1.090
 N6Z  C29  H14  single    0.970  0.020  1.090
 N6Z  C30  H15  single    0.970  0.020  1.090
 N6Z  C30  H16  single    0.970  0.020  1.090
 N6Z  N8   H17  single    0.890  0.020  1.040
 N6Z  N8   H18  single    0.890  0.020  1.040
 N6Z  N17  H19  single    0.860  0.020  1.020
 N6Z  C31  H20  single    0.970  0.020  1.090
 N6Z  C31  H21  single    0.970  0.020  1.090
 N6Z  C34  H22  single    0.970  0.020  1.090
 N6Z  C34  H23  single    0.970  0.020  1.090
 N6Z  C34  H24  single    0.970  0.020  1.090
 N6Z  C36  H25  single    0.970  0.020  1.090
 N6Z  C36  H26  single    0.970  0.020  1.090
 N6Z  C37  H27  single    0.970  0.020  1.090
 N6Z  C37  H28  single    0.970  0.020  1.090
 N6Z  C37  H29  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
 N6Z  H1   C2   N3   116.01  3.000
 N6Z  H1   C2   N1   116.53  3.000
 N6Z  N3   C2   N1   127.47  3.000
 N6Z  H2   C11  C10  121.39  3.000
 N6Z  H2   C11  C12  120.23  3.000
 N6Z  C10  C11  C12  118.37  3.000
 N6Z  F18  C12  C13  118.94  3.000
 N6Z  F18  C12  C11  118.65  3.000
 N6Z  C13  C12  C11  122.40  3.000
 N6Z  H3   C13  C7   121.04  3.000
 N6Z  H3   C13  C12  120.35  3.000
 N6Z  C7   C13  C12  118.60  3.000
 N6Z  C26  C20  C22  117.07  3.000
 N6Z  C22  C20  C19  121.22  3.000
 N6Z  C26  C20  C19  121.66  3.000
 N6Z  F27  C22  C23  118.13  3.000
 N6Z  F27  C22  C20  119.09  3.000
 N6Z  C23  C22  C20  122.76  3.000
 N6Z  H9   C23  C24  121.59  3.000
 N6Z  H9   C23  C22  118.68  3.000
 N6Z  C24  C23  C22  119.73  3.000
 N6Z  C28  C24  C25  119.43  3.000
 N6Z  C25  C24  C23  118.36  3.000
 N6Z  C28  C24  C23  122.21  3.000
 N6Z  H10  C25  C26  119.36  3.000
 N6Z  H10  C25  C24  119.67  3.000
 N6Z  C26  C25  C24  120.97  3.000
 N6Z  H11  C26  C25  119.15  3.000
 N6Z  H11  C26  C20  119.72  3.000
 N6Z  C25  C26  C20  121.11  3.000
 N6Z  H12  C28  C30  115.63  3.000
 N6Z  H12  C28  C29  115.66  3.000
 N6Z  C30  C28  C29   59.20  3.000
 N6Z  H12  C28  C24  113.50  3.000
 N6Z  C30  C28  C24  121.20  3.000
 N6Z  C29  C28  C24  121.33  3.000
 N6Z  H14  C29  H13  114.28  3.000
 N6Z  H14  C29  C30  118.35  3.000
 N6Z  H13  C29  C30  118.67  3.000
 N6Z  H14  C29  C28  117.65  3.000
 N6Z  H13  C29  C28  117.13  3.000
 N6Z  C30  C29  C28   60.41  3.000
 N6Z  H16  C30  H15  114.32  3.000
 N6Z  H16  C30  C29  118.67  3.000
 N6Z  H15  C30  C29  118.36  3.000
 N6Z  H16  C30  C28  117.11  3.000
 N6Z  H15  C30  C28  117.62  3.000
 N6Z  C29  C30  C28   60.39  3.000
 N6Z  C6   N1   C2   116.23  3.000
 N6Z  C4   N3   C2   117.03  3.000
 N6Z  N8   C4   C5   120.90  3.000
 N6Z  N8   C4   N3   118.88  3.000
 N6Z  C5   C4   N3   120.20  3.000
 N6Z  O14  C5   C6   123.18  3.000
 N6Z  O14  C5   C4   119.31  3.000
 N6Z  C6   C5   C4   117.51  3.000
 N6Z  C7   C6   C5   121.00  3.000
 N6Z  C5   C6   N1   121.55  3.000
 N6Z  C7   C6   N1   117.45  3.000
 N6Z  C9   C7   C6   120.58  3.000
 N6Z  C6   C7   C13  118.15  3.000
 N6Z  C9   C7   C13  121.27  3.000
 N6Z  H18  N8   H17  116.65  3.000
 N6Z  H18  N8   C4   119.65  3.000
 N6Z  H17  N8   C4   118.58  3.000
 N6Z  C10  C9   C7   117.85  3.000
 N6Z  C7   C9   C16  122.09  3.000
 N6Z  C10  C9   C16  120.05  3.000
 N6Z  N17  C10  C9   118.65  3.000
 N6Z  C9   C10  C11  121.46  3.000
 N6Z  N17  C10  C11  119.87  3.000
 N6Z  C5   O14  C15  114.75  3.000
 N6Z  H19  N17  C10  116.76  3.000
 N6Z  H19  N17  C19  117.31  3.000
 N6Z  C10  N17  C19  125.44  3.000
 N6Z  H21  C31  H20  106.86  3.000
 N6Z  H21  C31  N32  108.19  3.000
 N6Z  H20  C31  N32  110.25  3.000
 N6Z  H21  C31  C15  109.86  3.000
 N6Z  H20  C31  C15  108.22  3.000
 N6Z  N32  C31  C15  113.26  3.000
 N6Z  C34  N32  C33  122.35  3.000
 N6Z  C34  N32  C31  118.71  3.000
 N6Z  C33  N32  C31  118.82  3.000
 N6Z  C36  C33  O35  121.73  3.000
 N6Z  O35  C33  N32  121.66  3.000
 N6Z  C36  C33  N32  116.61  3.000
 N6Z  H24  C34  H23  107.50  3.000
 N6Z  H24  C34  H22  107.38  3.000
 N6Z  H23  C34  H22  108.22  3.000
 N6Z  H24  C34  N32  109.06  3.000
 N6Z  H23  C34  N32  111.65  3.000
 N6Z  H22  C34  N32  112.80  3.000
 N6Z  H26  C36  H25  104.93  3.000
 N6Z  H26  C36  C37  110.00  3.000
 N6Z  H25  C36  C37  110.02  3.000
 N6Z  H26  C36  C33  109.35  3.000
 N6Z  H25  C36  C33  109.05  3.000
 N6Z  C37  C36  C33  113.17  3.000
 N6Z  H29  C37  H28  107.75  3.000
 N6Z  H29  C37  H27  107.71  3.000
 N6Z  H28  C37  H27  107.90  3.000
 N6Z  H29  C37  C36  109.77  3.000
 N6Z  H28  C37  C36  111.75  3.000
 N6Z  H27  C37  C36  111.79  3.000
 N6Z  H5   C15  H4   107.92  3.000
 N6Z  H5   C15  C31  109.37  3.000
 N6Z  H4   C15  C31  110.74  3.000
 N6Z  H5   C15  O14  110.45  3.000
 N6Z  H4   C15  O14  110.33  3.000
 N6Z  C31  C15  O14  108.03  3.000
 N6Z  H8   C16  H7   107.17  3.000
 N6Z  H8   C16  H6   106.94  3.000
 N6Z  H7   C16  H6   107.63  3.000
 N6Z  H8   C16  C9   111.90  3.000
 N6Z  H7   C16  C9   111.04  3.000
 N6Z  H6   C16  C9   111.91  3.000
 N6Z  O21  C19  N17  123.75  3.000
 N6Z  O21  C19  C20  122.66  3.000
 N6Z  N17  C19  C20  113.59  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
 N6Z  CONST_01  C7   C6   N1   C2    180.00   0.0  0
 N6Z  CONST_02  C5   C6   N1   C2      0.00   0.0  0
 N6Z  CONST_03  C5   C4   N3   C2      0.00   0.0  0
 N6Z  CONST_04  C7   C9   C10  C11     0.00   0.0  0
 N6Z  CONST_05  C7   C13  C12  C11     0.00   0.0  0
 N6Z  CONST_06  C9   C10  C11  C12     0.00   0.0  0
 N6Z  CONST_07  C9   C7   C13  C12     0.00   0.0  0
 N6Z  CONST_08  C6   C7   C13  C12   180.00   0.0  0
 N6Z  CONST_09  C10  C9   C7   C13     0.00   0.0  0
 N6Z  CONST_12  C10  C11  C12  C13     0.00   0.0  0
 N6Z  CONST_13  C24  C25  C26  C20     0.00   0.0  0
 N6Z  CONST_14  C24  C23  C22  C20     0.00   0.0  0
 N6Z  CONST_15  C25  C24  C23  C22     0.00   0.0  0
 N6Z  CONST_16  C25  C26  C20  C22     0.00   0.0  0
 N6Z  CONST_17  C26  C25  C24  C23     0.00   0.0  0
 N6Z  CONST_18  C26  C20  C22  C23     0.00   0.0  0
 N6Z  CONST_20  C4   C5   C6   N1      0.00   0.0  0
 N6Z  CONST_21  C4   N3   C2   N1      0.00   0.0  0
 N6Z  CONST_22  C6   N1   C2   N3      0.00   0.0  0
 N6Z  CONST_23  C6   C5   C4   N3      0.00   0.0  0
 N6Z  CONST_24  C7   C6   C5   C4    180.00   0.0  0
 N6Z  CONST_26  C10  C9   C7   C6    180.00   0.0  0
 N6Z  CONST_27  C28  C24  C23  C22   180.00   0.0  0
 N6Z  CONST_28  C28  C24  C25  C26   180.00   0.0  0
 N6Z  CONST_29  N8   C4   N3   C2    180.00   0.0  0
 N6Z  CONST_30  C16  C9   C10  C11   180.00   0.0  0
 N6Z  CONST_31  N17  C10  C11  C12   180.00   0.0  0
 N6Z  CONST_32  C16  C9   C7   C13   180.00   0.0  0
 N6Z  CONST_33  C6   C7   C9   C16     0.00   0.0  0
 N6Z  CONST_34  C25  C26  C20  C19   180.00   0.0  0
 N6Z  CONST_35  C23  C22  C20  C19   180.00   0.0  0
 N6Z  CONST_36  F27  C22  C23  C24   180.00   0.0  0
 N6Z  CONST_37  F27  C22  C20  C26   180.00   0.0  0
 N6Z  CONST_38  O14  C5   C6   N1    180.00   0.0  0
 N6Z  CONST_39  O14  C5   C4   N3    180.00   0.0  0
 N6Z  CONST_40  N8   C4   C5   C6    180.00   0.0  0
 N6Z  CONST_41  N17  C10  C9   C7    180.00   0.0  0
 N6Z  CONST_42  O14  C5   C6   C7      0.00   0.0  0
 N6Z  CONST_43  F18  C12  C13  C7    180.00   0.0  0
 N6Z  CONST_44  F18  C12  C11  C10   180.00   0.0  0
 N6Z  CONST_45  H3   C13  C12  C11   180.00   0.0  0
 N6Z  CONST_46  H2   C11  C12  C13   180.00   0.0  0
 N6Z  CONST_47  H10  C25  C26  C20   180.00   0.0  0
 N6Z  CONST_48  H9   C23  C22  C20   180.00   0.0  0
 N6Z  CONST_49  H11  C26  C20  C22   180.00   0.0  0
 N6Z  CONST_50  H1   C2   N3   C4    180.00   0.0  0
 N6Z  CONST_51  C10  N17  C19  C20   180.00   0.0  0
 N6Z  CONST_55  H17  N8   C4   N3      0.00   0.0  0
 N6Z  CONST_56  H18  N8   C4   N3    180.00   0.0  0
 N6Z  CONST_57  O21  C19  N17  C10     0.00   0.0  0
 N6Z  CONST_58  C36  C33  N32  C31   180.00   0.0  0
 N6Z  CONST_59  O35  C33  N32  C31     0.00   0.0  0
 N6Z  CONST_60  C36  C33  N32  C34     0.00   0.0  0
 N6Z  CONST_61  O35  C33  N32  C34   180.00   0.0  0
 N6Z  Var_01    C29  C28  C24  C23   -34.68  30.0  3
 N6Z  Var_02    C30  C29  C28  C24   110.07  30.0  1
 N6Z  Var_03    C6   C5   O14  C15   -86.33  30.0  1
 N6Z  Var_04    N17  C19  C20  C22  -137.73  30.0  2
 N6Z  Var_05    H6   C16  C9   C7     97.55  30.0  2
 N6Z  Var_06    C31  C15  O14  C5   -167.94  30.0  1
 N6Z  Var_07    C33  N32  C31  C15    80.62  30.0  2
 N6Z  Var_08    N32  C31  C15  O14    57.26  30.0  3
 N6Z  Var_09    C37  C36  C33  N32   177.39  30.0  2
 N6Z  Var_10    H22  C34  N32  C31   106.89  30.0  3
 N6Z  Var_11    H27  C37  C36  C33   -60.72  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
 N6Z  chir_01  C28  C29  C30  C24  both

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
 N6Z  plan-1  C20  0.020
 N6Z  plan-1  C22  0.020
 N6Z  plan-1  C23  0.020
 N6Z  plan-1  C24  0.020
 N6Z  plan-1  C25  0.020
 N6Z  plan-1  C26  0.020
 N6Z  plan-1  C28  0.020
 N6Z  plan-1  F27  0.020
 N6Z  plan-1  H9   0.020
 N6Z  plan-1  H10  0.020
 N6Z  plan-1  H11  0.020
 N6Z  plan-1  C19  0.020
 N6Z  plan-2  C2   0.020
 N6Z  plan-2  N1   0.020
 N6Z  plan-2  N3   0.020
 N6Z  plan-2  C4   0.020
 N6Z  plan-2  C5   0.020
 N6Z  plan-2  C6   0.020
 N6Z  plan-2  C7   0.020
 N6Z  plan-2  N8   0.020
 N6Z  plan-2  O14  0.020
 N6Z  plan-2  H1   0.020
 N6Z  plan-3  C11  0.020
 N6Z  plan-3  C12  0.020
 N6Z  plan-3  C13  0.020
 N6Z  plan-3  C6   0.020
 N6Z  plan-3  C7   0.020
 N6Z  plan-3  C9   0.020
 N6Z  plan-3  C10  0.020
 N6Z  plan-3  N17  0.020
 N6Z  plan-3  H2   0.020
 N6Z  plan-3  H3   0.020
 N6Z  plan-3  F18  0.020
 N6Z  plan-3  C16  0.020
 N6Z  plan-4  C20  0.020
 N6Z  plan-4  C10  0.020
 N6Z  plan-4  N17  0.020
 N6Z  plan-4  O21  0.020
 N6Z  plan-4  H19  0.020
 N6Z  plan-4  C19  0.020
 N6Z  plan-5  C4   0.020
 N6Z  plan-5  N8   0.020
 N6Z  plan-5  H17  0.020
 N6Z  plan-5  H18  0.020
 N6Z  plan-6  C31  0.020
 N6Z  plan-6  N32  0.020
 N6Z  plan-6  C33  0.020
 N6Z  plan-6  C34  0.020
 N6Z  plan-6  O35  0.020
 N6Z  plan-6  C36  0.020

