# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 16:50:39 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: 2-[[1-[2-fluoranyl-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methyl-amino]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1cc(cn1)c2nc(Nc3ccc(N4CCC(CC4)N(C)CCO)c(F)c3)ncc2C
#
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
 36H  36H  "2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol"  ligand  68  34  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_36H
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
 36H  N12   N  NH1   0  -0.779  22.9068  -16.0919   3.4778
 36H  C13   C  CR6   0   0.382  23.1567  -15.1867   2.4594
 36H  C15   C  CR16  0  -0.284  22.8437  -14.6161   0.1322
 36H  C20   C  CH1   0  -0.082  24.3718  -10.4453  -2.6934
 36H  C21   C  CH2   0  -0.446  25.1165  -11.7853  -2.7103
 36H  C22   C  CH2   0  -0.284  25.1123  -12.4114  -1.3226
 36H  C24   C  CH3   0  -0.535  23.9224  -10.4754  -5.0986
 36H  C26   C  CH2   0  -0.155  25.7283   -7.6923  -3.4439
 36H  C28   C  CR6   0   0.579  24.0948  -13.1915   1.5260
 36H  C1    C  CH3   0  -0.643  27.3622  -10.4068   6.6151
 36H  C3    C  CH3   0  -0.695  25.2612   -9.8524   5.3394
 36H  N4    N  NR5   0  -0.278  25.2751  -11.5949   7.0778
 36H  C5    C  CR15  0   0.100  24.7576  -12.5544   6.3106
 36H  C6    C  CR5   0  -0.213  24.4352  -13.6200   7.1397
 36H  C7    C  CR15  0  -0.108  24.8237  -13.1628   8.4198
 36H  N8    N  N     0  -0.272  25.3290  -11.9489   8.3625
 36H  C9    C  CR6   0   0.296  23.8391  -14.8630   6.6705
 36H  N10   N  N     0  -0.518  23.6605  -14.9242   5.3461
 36H  C11   C  CR6   0   0.589  23.1161  -16.0069   4.8271
 36H  C14   C  CR16  0  -0.364  22.6278  -15.4733   1.1946
 36H  C16   C  CR6   0   0.092  23.5798  -13.4392   0.2596
 36H  N17   N  NT    0  -0.499  23.7436  -12.5875  -0.8584
 36H  C18   C  CH2   0  -0.288  23.0091  -11.3319  -0.7836
 36H  C19   C  CH2   0  -0.432  22.9625  -10.6641  -2.1504
 36H  N23   N  NT    0  -0.418  24.3636   -9.7093  -3.9523
 36H  C25   C  CH2   0  -0.310  25.6028   -8.9950  -4.2100
 36H  O27   O  OH1   0  -0.667  24.7475   -6.7856  -3.8962
 36H  F29   F  F     0  -0.315  24.8173  -12.0760   1.7331
 36H  C30   C  CR16  0  -0.516  23.9128  -14.0245   2.6110
 36H  N31   N  N     0  -0.458  22.7225  -17.0810   5.5160
 36H  C32   C  CR16  0  -0.060  22.9058  -17.0148   6.8212
 36H  C33   C  CR6   0  -0.035  23.4631  -15.9313   7.4931
 36H  C34   C  CH3   0  -0.770  23.6135  -15.9696   8.9805
 36H  H121  H  HNH1  0   0.408  22.4351  -16.9397   3.2005
 36H  H151  H  HCR6  0   0.259  22.4248  -14.8517  -0.8379
 36H  H201  H  HCH1  0   0.220  24.8844   -9.8053  -1.9642
 36H  H212  H  HCH2  0   0.219  24.6412  -12.4751  -3.4134
 36H  H211  H  HCH2  0   0.233  26.1515  -11.6525  -3.0367
 36H  H221  H  HCH2  0   0.238  25.5973  -13.3889  -1.3542
 36H  H222  H  HCH2  0   0.198  25.7065  -11.7776  -0.6474
 36H  H242  H  HCH3  0   0.232  22.9805  -10.9803  -4.8834
 36H  H243  H  HCH3  0   0.233  23.7406   -9.8025  -5.9383
 36H  H241  H  HCH3  0   0.196  24.6351  -11.2393  -5.4408
 36H  H261  H  HCH2  0   0.195  25.6393   -7.8752  -2.3650
 36H  H262  H  HCH2  0   0.193  26.7431   -7.3060  -3.6085
 36H  H013  H  HCH3  0   0.242  27.7732  -10.7219   7.5735
 36H  H011  H  HCH3  0   0.231  27.6811  -11.1156   5.8496
 36H  H012  H  HCH3  0   0.239  27.7849   -9.4321   6.3718
 36H  H021  H  HCH1  0   0.265  25.5526   -9.6032   7.4414
 36H  H032  H  HCH3  0   0.259  25.6280   -8.8494   5.1266
 36H  H031  H  HCH3  0   0.235  25.5670  -10.4934   4.5110
 36H  H033  H  HCH3  0   0.250  24.1723   -9.8121   5.3662
 36H  H051  H  HCR5  0   0.300  24.6393  -12.4373   5.2478
 36H  H071  H  HCR5  0   0.262  24.7563  -13.6584   9.3737
 36H  H141  H  HCR6  0   0.267  22.0410  -16.3720   1.0465
 36H  H182  H  HCH2  0   0.198  23.4555  -10.6330  -0.0592
 36H  H181  H  HCH2  0   0.240  21.9943  -11.5417  -0.4402
 36H  H192  H  HCH2  0   0.230  22.4459   -9.7051  -2.0677
 36H  H191  H  HCH2  0   0.218  22.3812  -11.2925  -2.8312
 36H  H252  H  HCH2  0   0.204  26.4962   -9.6021  -3.9973
 36H  H251  H  HCH2  0   0.231  25.6525   -8.7632  -5.2775
 36H  H271  H  HOH1  0   0.449  24.8123   -5.9861  -3.3669
 36H  H301  H  HCR6  0   0.311  24.3493  -13.7665   3.5604
 36H  H321  H  HCR6  0   0.265  22.5872  -17.8828   7.3917
 36H  H342  H  HCH3  0   0.249  23.0724  -15.1575   9.4688
 36H  H341  H  HCH3  0   0.263  23.2182  -16.9051   9.3750
 36H  H343  H  HCH3  0   0.249  24.6575  -15.9031   9.2918
 36H  C2    C  CH1   0  -0.094  25.8434  -10.3124   6.6645

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
 36H  C24  N23   single    1.448  0.020  1.448
 36H  C25  N23   single    1.453  0.020  1.453
 36H  C25  C26   single    1.516  0.020  1.516
 36H  N23  C20   single    1.458  0.020  1.458
 36H  C26  O27   single    1.410  0.020  1.410
 36H  C20  C19   single    1.526  0.020  1.526
 36H  C20  C21   single    1.533  0.020  1.533
 36H  C19  C18   single    1.522  0.020  1.522
 36H  C21  C22   single    1.522  0.020  1.522
 36H  C18  N17   single    1.457  0.020  1.457
 36H  C22  N17   single    1.456  0.020  1.456
 36H  N17  C16   single    1.415  0.020  1.415
 36H  C15  C16   aromatic  1.394  0.020  1.394
 36H  C15  C14   aromatic  1.382  0.020  1.382
 36H  C16  C28   aromatic  1.389  0.020  1.389
 36H  C14  C13   aromatic  1.401  0.020  1.401
 36H  C28  F29   single    1.345  0.020  1.345
 36H  C28  C30   aromatic  1.380  0.020  1.380
 36H  C13  C30   aromatic  1.395  0.020  1.395
 36H  C13  N12   single    1.385  0.020  1.385
 36H  N12  C11   single    1.368  0.020  1.368
 36H  C11  N10   aromatic  1.318  0.020  1.318
 36H  C11  N31   aromatic  1.335  0.020  1.335
 36H  N10  C9    aromatic  1.338  0.020  1.338
 36H  N31  C32   aromatic  1.320  0.020  1.320
 36H  C3   C2    single    1.519  0.020  1.519
 36H  C5   C6    aromatic  1.388  0.020  1.388
 36H  C5   N4    aromatic  1.333  0.020  1.333
 36H  C9   C6    single    1.456  0.020  1.456
 36H  C9   C33   aromatic  1.400  0.020  1.400
 36H  C32  C33   aromatic  1.391  0.020  1.391
 36H  C6   C7    aromatic  1.414  0.020  1.414
 36H  C2   N4    single    1.462  0.020  1.462
 36H  C2   C1    single    1.523  0.020  1.523
 36H  C33  C34   single    1.496  0.020  1.496
 36H  N4   N8    aromatic  1.334  0.020  1.334
 36H  C7   N8    aromatic  1.316  0.020  1.316
 36H  N12  H121  single    0.860  0.020  1.020
 36H  C15  H151  single    0.930  0.020  1.080
 36H  C20  H201  single    0.970  0.020  1.090
 36H  C21  H212  single    0.970  0.020  1.090
 36H  C21  H211  single    0.970  0.020  1.090
 36H  C22  H221  single    0.970  0.020  1.090
 36H  C22  H222  single    0.970  0.020  1.090
 36H  C24  H242  single    0.970  0.020  1.090
 36H  C24  H243  single    0.970  0.020  1.090
 36H  C24  H241  single    0.970  0.020  1.090
 36H  C26  H261  single    0.970  0.020  1.090
 36H  C26  H262  single    0.970  0.020  1.090
 36H  C1   H013  single    0.970  0.020  1.090
 36H  C1   H011  single    0.970  0.020  1.090
 36H  C1   H012  single    0.970  0.020  1.090
 36H  C2   H021  single    0.970  0.020  1.090
 36H  C3   H032  single    0.970  0.020  1.090
 36H  C3   H031  single    0.970  0.020  1.090
 36H  C3   H033  single    0.970  0.020  1.090
 36H  C5   H051  single    0.930  0.020  1.080
 36H  C7   H071  single    0.930  0.020  1.080
 36H  C14  H141  single    0.930  0.020  1.080
 36H  C18  H182  single    0.970  0.020  1.090
 36H  C18  H181  single    0.970  0.020  1.090
 36H  C19  H192  single    0.970  0.020  1.090
 36H  C19  H191  single    0.970  0.020  1.090
 36H  C25  H252  single    0.970  0.020  1.090
 36H  C25  H251  single    0.970  0.020  1.090
 36H  O27  H271  single    0.850  0.020  0.980
 36H  C30  H301  single    0.930  0.020  1.080
 36H  C32  H321  single    0.930  0.020  1.080
 36H  C34  H342  single    0.970  0.020  1.090
 36H  C34  H341  single    0.970  0.020  1.090
 36H  C34  H343  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
 36H  H121  N12  C11   113.26  3.000
 36H  H121  N12  C13   115.54  3.000
 36H  C11   N12  C13   131.06  3.000
 36H  C30   C13  C14   118.25  3.000
 36H  C30   C13  N12   124.22  3.000
 36H  C14   C13  N12   117.53  3.000
 36H  H151  C15  C16   118.03  3.000
 36H  H151  C15  C14   119.56  3.000
 36H  C16   C15  C14   122.40  3.000
 36H  H201  C20  N23   106.38  3.000
 36H  H201  C20  C19   106.17  3.000
 36H  N23   C20  C19   111.98  3.000
 36H  H201  C20  C21   106.87  3.000
 36H  C19   C20  C21   109.10  3.000
 36H  N23   C20  C21   115.74  3.000
 36H  H211  C21  H212  107.22  3.000
 36H  H211  C21  C22   108.94  3.000
 36H  H212  C21  C22   108.99  3.000
 36H  H211  C21  C20   110.91  3.000
 36H  H212  C21  C20   110.32  3.000
 36H  C22   C21  C20   110.37  3.000
 36H  H222  C22  H221  107.07  3.000
 36H  H222  C22  N17   112.44  3.000
 36H  H221  C22  N17   108.58  3.000
 36H  H222  C22  C21   108.72  3.000
 36H  H221  C22  C21   109.92  3.000
 36H  N17   C22  C21   110.05  3.000
 36H  H241  C24  H243  107.27  3.000
 36H  H241  C24  H242  107.45  3.000
 36H  H243  C24  H242  107.08  3.000
 36H  H241  C24  N23   114.62  3.000
 36H  H243  C24  N23   109.49  3.000
 36H  H242  C24  N23   110.61  3.000
 36H  H262  C26  H261  106.31  3.000
 36H  H262  C26  O27   111.62  3.000
 36H  H261  C26  O27   111.46  3.000
 36H  H262  C26  C25   107.63  3.000
 36H  H261  C26  C25   110.28  3.000
 36H  O27   C26  C25   109.43  3.000
 36H  C30   C28  F29   116.77  3.000
 36H  C30   C28  C16   124.07  3.000
 36H  F29   C28  C16   119.16  3.000
 36H  H012  C1   H011  108.12  3.000
 36H  H012  C1   H013  107.98  3.000
 36H  H011  C1   H013  108.61  3.000
 36H  H012  C1   C2    109.80  3.000
 36H  H011  C1   C2    110.77  3.000
 36H  H013  C1   C2    111.45  3.000
 36H  H033  C3   H031  108.68  3.000
 36H  H033  C3   H032  107.89  3.000
 36H  H031  C3   H032  107.36  3.000
 36H  H033  C3   C2    111.88  3.000
 36H  H031  C3   C2    112.15  3.000
 36H  H032  C3   C2    108.69  3.000
 36H  N8    N4   C5    112.28  3.000
 36H  N8    N4   C2    119.29  3.000
 36H  C5    N4   C2    128.27  3.000
 36H  H051  C5   C6    130.40  3.000
 36H  H051  C5   N4    122.21  3.000
 36H  C6    C5   N4    107.39  3.000
 36H  C9    C6   C7    132.86  3.000
 36H  C7    C6   C5    103.23  3.000
 36H  C9    C6   C5    123.91  3.000
 36H  H071  C7   N8    119.14  3.000
 36H  H071  C7   C6    129.49  3.000
 36H  N8    C7   C6    111.37  3.000
 36H  C7    N8   N4    105.73  3.000
 36H  C33   C9   N10   120.73  3.000
 36H  C33   C9   C6    124.90  3.000
 36H  N10   C9   C6    114.37  3.000
 36H  C11   N10  C9    118.84  3.000
 36H  N31   C11  N10   125.40  3.000
 36H  N31   C11  N12   114.44  3.000
 36H  N10   C11  N12   120.16  3.000
 36H  H141  C14  C15   119.60  3.000
 36H  H141  C14  C13   119.84  3.000
 36H  C15   C14  C13   120.55  3.000
 36H  N17   C16  C28   124.75  3.000
 36H  C28   C16  C15   115.44  3.000
 36H  N17   C16  C15   119.81  3.000
 36H  C18   N17  C16   114.83  3.000
 36H  C16   N17  C22   115.69  3.000
 36H  C18   N17  C22   112.72  3.000
 36H  H181  C18  H182  106.98  3.000
 36H  H181  C18  C19   109.77  3.000
 36H  H182  C18  C19   108.95  3.000
 36H  H181  C18  N17   108.62  3.000
 36H  H182  C18  N17   112.12  3.000
 36H  C19   C18  N17   110.34  3.000
 36H  H191  C19  H192  107.47  3.000
 36H  H191  C19  C18   108.86  3.000
 36H  H192  C19  C18   109.37  3.000
 36H  H191  C19  C20   110.59  3.000
 36H  H192  C19  C20   109.74  3.000
 36H  C18   C19  C20   110.74  3.000
 36H  C25   N23  C24   112.31  3.000
 36H  C25   N23  C20   113.35  3.000
 36H  C24   N23  C20   114.72  3.000
 36H  H251  C25  H252  105.58  3.000
 36H  H251  C25  N23   108.42  3.000
 36H  H252  C25  N23   112.74  3.000
 36H  H251  C25  C26   107.90  3.000
 36H  H252  C25  C26   108.00  3.000
 36H  N23   C25  C26   113.78  3.000
 36H  H271  O27  C26   108.14  3.000
 36H  H301  C30  C28   119.70  3.000
 36H  H301  C30  C13   121.03  3.000
 36H  C28   C30  C13   119.28  3.000
 36H  C32   N31  C11   115.40  3.000
 36H  H321  C32  C33   119.08  3.000
 36H  H321  C32  N31   116.01  3.000
 36H  C33   C32  N31   124.91  3.000
 36H  C34   C33  C32   120.04  3.000
 36H  C34   C33  C9    125.24  3.000
 36H  C32   C33  C9    114.72  3.000
 36H  H343  C34  H341  107.23  3.000
 36H  H343  C34  H342  107.53  3.000
 36H  H341  C34  H342  107.29  3.000
 36H  H343  C34  C33   112.23  3.000
 36H  H341  C34  C33   110.22  3.000
 36H  H342  C34  C33   112.09  3.000
 36H  H021  C2   N4    105.37  3.000
 36H  H021  C2   C3    108.79  3.000
 36H  N4    C2   C3    111.30  3.000
 36H  H021  C2   C1    109.22  3.000
 36H  N4    C2   C1    110.03  3.000
 36H  C3    C2   C1    111.89  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
 36H  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 36H  CONST_02  C16   C28  C30  C13     0.00   0.0  0
 36H  CONST_03  C30   C28  C16  C15     0.00   0.0  0
 36H  CONST_04  C30   C13  C14  C15     0.00   0.0  0
 36H  CONST_05  C14   C15  C16  C28     0.00   0.0  0
 36H  CONST_06  C14   C13  C30  C28     0.00   0.0  0
 36H  CONST_07  C9    C6   C5   N4    180.00   0.0  0
 36H  CONST_08  C7    C6   C5   N4      0.00   0.0  0
 36H  CONST_09  C6    C7   N8   N4      0.00   0.0  0
 36H  CONST_10  N10   C9   C6   C5      0.00   0.0  0
 36H  CONST_11  C33   C9   C6   C5    180.00   0.0  0
 36H  CONST_12  N8    C7   C6   C5      0.00   0.0  0
 36H  CONST_13  C7    N8   N4   C5      0.00   0.0  0
 36H  CONST_14  N8    N4   C5   C6      0.00   0.0  0
 36H  CONST_15  C11   N10  C9   C6    180.00   0.0  0
 36H  CONST_16  C32   C33  C9   C6    180.00   0.0  0
 36H  CONST_17  N10   C9   C6   C7    180.00   0.0  0
 36H  CONST_18  C33   C9   C6   C7      0.00   0.0  0
 36H  CONST_19  C9    C6   C7   N8    180.00   0.0  0
 36H  CONST_20  N31   C11  N10  C9      0.00   0.0  0
 36H  CONST_21  N31   C32  C33  C9      0.00   0.0  0
 36H  CONST_22  C32   N31  C11  N10     0.00   0.0  0
 36H  CONST_23  C32   C33  C9   N10     0.00   0.0  0
 36H  CONST_24  C33   C9   N10  C11     0.00   0.0  0
 36H  CONST_25  C33   C32  N31  C11     0.00   0.0  0
 36H  CONST_26  N17   C16  C15  C14   180.00   0.0  0
 36H  CONST_27  C30   C28  C16  N17   180.00   0.0  0
 36H  CONST_28  C15   C14  C13  N12   180.00   0.0  0
 36H  CONST_29  C28   C30  C13  N12   180.00   0.0  0
 36H  CONST_30  C9    N10  C11  N12   180.00   0.0  0
 36H  CONST_31  C32   N31  C11  N12   180.00   0.0  0
 36H  CONST_32  F29   C28  C30  C13   180.00   0.0  0
 36H  CONST_33  F29   C28  C16  C15   180.00   0.0  0
 36H  CONST_34  C6    C5   N4   C2    180.00   0.0  0
 36H  CONST_35  C7    N8   N4   C2    180.00   0.0  0
 36H  CONST_36  C34   C33  C9   C6      0.00   0.0  0
 36H  CONST_37  C34   C33  C9   N10   180.00   0.0  0
 36H  CONST_38  F29   C28  C16  N17     0.00   0.0  0
 36H  CONST_39  C34   C33  C32  N31   180.00   0.0  0
 36H  CONST_40  H151  C15  C14  C13   180.00   0.0  0
 36H  CONST_41  H151  C15  C16  C28   180.00   0.0  0
 36H  CONST_42  H071  C7   N8   N4    180.00   0.0  0
 36H  CONST_43  H071  C7   C6   C5    180.00   0.0  0
 36H  CONST_44  H051  C5   C6   C7    180.00   0.0  0
 36H  CONST_45  H051  C5   N4   N8    180.00   0.0  0
 36H  CONST_46  H051  C5   C6   C9      0.00   0.0  0
 36H  CONST_47  H071  C7   C6   C9      0.00   0.0  0
 36H  CONST_48  H321  C32  C33  C9    180.00   0.0  0
 36H  CONST_49  H321  C32  N31  C11   180.00   0.0  0
 36H  CONST_50  H301  C30  C13  C14   180.00   0.0  0
 36H  CONST_51  H141  C14  C15  C16   180.00   0.0  0
 36H  CONST_52  H301  C30  C28  C16   180.00   0.0  0
 36H  CONST_53  H151  C15  C16  N17     0.00   0.0  0
 36H  CONST_54  H141  C14  C13  C30   180.00   0.0  0
 36H  Var_01    C18   N17  C16  C15   109.09  30.0  1
 36H  Var_02    C22   N17  C16  C15  -116.91  30.0  1
 36H  Var_03    N17   C18  C19  C20   -56.54  30.0  1
 36H  Var_04    N17   C22  C21  C20    57.45  30.0  1
 36H  Var_05    C18   N17  C22  C21   -59.58  30.0  1
 36H  Var_06    C16   N17  C22  C21   165.47  30.0  1
 36H  Var_07    C19   C18  N17  C22    59.05  30.0  1
 36H  Var_08    C28   C16  N17  C22    63.83  30.0  2
 36H  Var_09    C18   N17  C16  C28   -70.18  30.0  1
 36H  Var_10    C19   C18  N17  C16  -165.59  30.0  1
 36H  Var_11    N10   C11  N12  C13    -1.01  30.0  2
 36H  Var_12    N31   C11  N12  C13   178.69  30.0  2
 36H  Var_13    C14   C13  N12  C11  -169.57  30.0  1
 36H  Var_14    C30   C13  N12  C11    11.33  30.0  1
 36H  Var_15    H182  C18  C19  C20    66.95  30.0  1
 36H  Var_16    H181  C18  C19  C20  -176.22  30.0  1
 36H  Var_17    H221  C22  C21  C20   176.99  30.0  1
 36H  Var_18    H222  C22  C21  C20   -66.11  30.0  1
 36H  Var_19    H182  C18  N17  C22   -62.57  30.0  1
 36H  Var_20    H181  C18  N17  C22   179.42  30.0  1
 36H  Var_21    H182  C18  N17  C16    72.78  30.0  1
 36H  Var_22    H181  C18  N17  C16   -45.22  30.0  1
 36H  Var_23    H221  C22  N17  C16    45.12  30.0  1
 36H  Var_24    H222  C22  N17  C16   -73.17  30.0  1
 36H  Var_25    H192  C19  C18  N17  -177.60  30.0  1
 36H  Var_26    H191  C19  C18  N17    65.24  30.0  1
 36H  Var_27    H212  C21  C22  N17   -63.85  30.0  1
 36H  Var_28    H211  C21  C22  N17   179.46  30.0  1
 36H  Var_29    H221  C22  N17  C18  -179.93  30.0  1
 36H  Var_30    H222  C22  N17  C18    61.78  30.0  1
 36H  Var_31    C5    N4   C2   C1    -98.71  30.0  2
 36H  Var_32    N8    N4   C2   C1     76.37  30.0  2
 36H  Var_33    C5    N4   C2   C3     25.90  30.0  2
 36H  Var_34    N8    N4   C2   C3   -159.02  30.0  2
 36H  Var_35    H021  C2   N4   C5    143.66  30.0  1
 36H  Var_36    H021  C2   N4   N8    -41.26  30.0  1
 36H  Var_37    H342  C34  C33  C9     59.08  30.0  2
 36H  Var_38    H341  C34  C33  C9    178.50  30.0  2
 36H  Var_39    H343  C34  C33  C9    -62.06  30.0  2
 36H  Var_40    H121  N12  C11  N10  -176.52  30.0  2
 36H  Var_41    H121  N12  C13  C14     5.85  30.0  2
 36H  Var_42    H121  N12  C13  C30  -173.24  30.0  2
 36H  Var_43    H121  N12  C11  N31     3.18  30.0  2
 36H  Var_44    H342  C34  C33  C32  -120.64  30.0  2
 36H  Var_45    H341  C34  C33  C32    -1.22  30.0  2
 36H  Var_46    H343  C34  C33  C32   118.22  30.0  2
 36H  Var_47    C26   C25  N23  C20   -78.83  30.0  2
 36H  Var_48    H242  C24  N23  C20    49.99  30.0  3
 36H  Var_49    H243  C24  N23  C20   167.76  30.0  3
 36H  Var_50    H241  C24  N23  C20   -71.66  30.0  3
 36H  Var_51    H252  C25  N23  C20    44.60  30.0  2
 36H  Var_52    H251  C25  N23  C20   161.12  30.0  2
 36H  Var_53    H032  C3   C2   N4    173.85  30.0  3
 36H  Var_54    H031  C3   C2   N4    -67.61  30.0  3
 36H  Var_55    H033  C3   C2   N4     54.81  30.0  3
 36H  Var_56    H013  C1   C2   N4    -56.63  30.0  3
 36H  Var_57    H011  C1   C2   N4     64.42  30.0  3
 36H  Var_58    H012  C1   C2   N4   -176.23  30.0  3
 36H  Var_59    C26   C25  N23  C24   149.15  30.0  2
 36H  Var_60    O27   C26  C25  N23   -65.76  30.0  3
 36H  Var_61    H252  C25  N23  C24   -87.43  30.0  2
 36H  Var_62    H251  C25  N23  C24    29.10  30.0  2
 36H  Var_63    H032  C3   C2   C1    -62.59  30.0  3
 36H  Var_64    H031  C3   C2   C1     55.95  30.0  3
 36H  Var_65    H033  C3   C2   C1    178.38  30.0  3
 36H  Var_66    H013  C1   C2   C3    179.09  30.0  3
 36H  Var_67    H011  C1   C2   C3    -59.86  30.0  3
 36H  Var_68    H012  C1   C2   C3     59.49  30.0  3
 36H  Var_69    H261  C26  C25  N23    57.20  30.0  3
 36H  Var_70    H262  C26  C25  N23   172.77  30.0  3
 36H  Var_71    H242  C24  N23  C25  -178.67  30.0  3
 36H  Var_72    H243  C24  N23  C25   -60.90  30.0  3
 36H  Var_73    H241  C24  N23  C25    59.68  30.0  3
 36H  Var_74    H252  C25  C26  O27   168.27  30.0  2
 36H  Var_75    H251  C25  C26  O27    54.59  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
 36H  chir_01  C20  N23  C19  C21  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
 36H  plan-1  N4    0.020
 36H  plan-1  C5    0.020
 36H  plan-1  C6    0.020
 36H  plan-1  C7    0.020
 36H  plan-1  N8    0.020
 36H  plan-1  C9    0.020
 36H  plan-1  H051  0.020
 36H  plan-1  H071  0.020
 36H  plan-1  C2    0.020
 36H  plan-2  N12   0.020
 36H  plan-2  C13   0.020
 36H  plan-2  C15   0.020
 36H  plan-2  C28   0.020
 36H  plan-2  C14   0.020
 36H  plan-2  C16   0.020
 36H  plan-2  N17   0.020
 36H  plan-2  F29   0.020
 36H  plan-2  C30   0.020
 36H  plan-2  H151  0.020
 36H  plan-2  H141  0.020
 36H  plan-2  H301  0.020
 36H  plan-3  N12   0.020
 36H  plan-3  C6    0.020
 36H  plan-3  C9    0.020
 36H  plan-3  N10   0.020
 36H  plan-3  C11   0.020
 36H  plan-3  N31   0.020
 36H  plan-3  C32   0.020
 36H  plan-3  C33   0.020
 36H  plan-3  C34   0.020
 36H  plan-3  H321  0.020

