# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:46:12 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: ~{tert}-butyl 3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CN(C4)C(=O)OC(C)(C)C)C(=O)N3C
#
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
 HAF  HAF  "tert-butyl 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-4-oxidanylidene-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate"  ligand  65  32  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HAF
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
 HAF  C15   C  CR56  0  -0.199  -31.4853  14.5702  11.3672
 HAF  C20   C  C     0   0.783  -34.3032  15.2985  13.4437
 HAF  C24   C  CH3   0  -0.670  -37.2327  15.2678  14.2666
 HAF  C26   C  CH3   0  -0.671  -35.8867  17.1808  15.2190
 HAF  C28   C  CR16  0  -0.320  -29.2829  17.3397   2.6977
 HAF  C1    C  CH3   0  -0.517  -30.8169  20.4280   6.8975
 HAF  C3    C  CH2   0  -0.244  -30.6243  18.9062   5.0586
 HAF  C4    C  CH1   0  -0.362  -31.0141  17.5224   4.5369
 HAF  C5    C  CH2   0  -0.433  -30.4167  16.4371   5.4332
 HAF  C6    C  CH1   0  -0.075  -30.7965  16.6877   6.8868
 HAF  C7    C  CH2   0  -0.261  -30.4115  18.1050   7.3024
 HAF  C9    C  CR6   0   0.786  -30.5996  15.3468   8.9367
 HAF  C11   C  CR56  0   0.214  -32.1506  15.4265  10.5542
 HAF  C12   C  CH2   0  -0.284  -33.4221  15.8842  11.1927
 HAF  C14   C  CH2   0  -0.264  -32.2077  14.3343  12.6483
 HAF  C16   C  CR6   0   0.556  -30.2394  14.0324  10.9562
 HAF  C19   C  CH3   0  -0.591  -28.5980  13.9562   9.1278
 HAF  C23   C  CT    0   0.195  -36.3788  16.4905  13.9527
 HAF  C25   C  CH3   0  -0.657  -37.1797  17.4736  13.1076
 HAF  C27   C  CR6   0   0.190  -30.6212  17.3582   3.0905
 HAF  C29   C  CR16  0  -0.235  -28.9346  17.2103   1.3604
 HAF  C30   C  CR16  0  -0.272  -29.9202  17.0943   0.3882
 HAF  C31   C  CR16  0  -0.237  -31.2554  17.1107   0.7657
 HAF  C32   C  CR16  0  -0.332  -31.5987  17.2429   2.1054
 HAF  N2    N  NT    0  -0.416  -31.0420  19.0770   6.4356
 HAF  N8    N  NH1   0  -0.704  -30.1423  15.7023   7.7279
 HAF  N10   N  N     0  -0.528  -31.7481  15.8404   9.3507
 HAF  N13   N  NR5   0  -0.539  -33.3829  15.1823  12.4669
 HAF  N18   N  NR6   0  -0.584  -29.8472  14.4683   9.6722
 HAF  O17   O  O     0  -0.473  -29.5372  13.2688  11.6026
 HAF  O21   O  O     0  -0.522  -34.2319  14.6998  14.4999
 HAF  O22   O  O2    0  -0.502  -35.2668  16.1439  13.0849
 HAF  H243  H  HCH3  0   0.234  -38.1402  15.5898  14.7785
 HAF  H241  H  HCH3  0   0.234  -37.5349  14.7571  13.3510
 HAF  H242  H  HCH3  0   0.244  -36.7225  14.5565  14.9118
 HAF  H262  H  HCH3  0   0.234  -36.7438  17.5757  15.7656
 HAF  H263  H  HCH3  0   0.244  -35.3528  16.5038  15.8817
 HAF  H261  H  HCH3  0   0.234  -35.2334  18.0207  14.9772
 HAF  H281  H  HCR6  0   0.247  -28.4980  17.4298   3.4395
 HAF  H012  H  HCH3  0   0.233  -31.1882  20.5418   7.9170
 HAF  H011  H  HCH3  0   0.193  -29.7550  20.7190   6.8933
 HAF  H013  H  HCH3  0   0.233  -31.3572  21.1339   6.2651
 HAF  H032  H  HCH2  0   0.192  -29.5339  19.0462   4.9444
 HAF  H031  H  HCH2  0   0.242  -31.1080  19.6727   4.4477
 HAF  H041  H  HCH1  0   0.249  -32.1048  17.4479   4.6012
 HAF  H052  H  HCH2  0   0.257  -30.7609  15.4502   5.1164
 HAF  H051  H  HCH2  0   0.230  -29.3242  16.4455   5.3438
 HAF  H061  H  HCH1  0   0.255  -31.8751  16.5720   7.0024
 HAF  H071  H  HCH2  0   0.189  -29.3094  18.1917   7.2907
 HAF  H072  H  HCH2  0   0.243  -30.7388  18.2793   8.3299
 HAF  H122  H  HCH2  0   0.264  -33.4323  16.9717  11.3114
 HAF  H121  H  HCH2  0   0.265  -34.2922  15.6108  10.5881
 HAF  H141  H  HCH2  0   0.248  -32.4872  13.2859  12.7920
 HAF  H142  H  HCH2  0   0.248  -31.6273  14.6382  13.5248
 HAF  H192  H  HCH3  0   0.293  -28.1772  13.2463   9.8289
 HAF  H193  H  HCH3  0   0.267  -28.7727  13.4451   8.1816
 HAF  H191  H  HCH3  0   0.266  -27.8761  14.7605   8.9805
 HAF  H253  H  HCH3  0   0.230  -38.0622  17.7986  13.6581
 HAF  H252  H  HCH3  0   0.236  -36.5923  18.3599  12.8629
 HAF  H251  H  HCH3  0   0.236  -37.5147  17.0139  12.1767
 HAF  H291  H  HCR6  0   0.251  -27.8899  17.1991   1.0767
 HAF  H301  H  HCR6  0   0.251  -29.6482  16.9912  -0.6544
 HAF  H311  H  HCR6  0   0.251  -32.0331  17.0207   0.0179
 HAF  H321  H  HCR6  0   0.247  -32.6443  17.2573   2.3907
 HAF  H081  H  HNH1  0   0.423  -29.2147  15.4273   7.4487

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
 HAF  C30  C29   aromatic  1.389  0.020  1.389
 HAF  C30  C31   aromatic  1.388  0.020  1.388
 HAF  C29  C28   aromatic  1.388  0.020  1.388
 HAF  C31  C32   aromatic  1.389  0.020  1.389
 HAF  C28  C27   aromatic  1.395  0.020  1.395
 HAF  C32  C27   aromatic  1.393  0.020  1.393
 HAF  C27  C4    single    1.508  0.020  1.508
 HAF  C3   C4    single    1.529  0.020  1.529
 HAF  C3   N2    single    1.449  0.020  1.449
 HAF  C4   C5    single    1.529  0.020  1.529
 HAF  C5   C6    single    1.523  0.020  1.523
 HAF  C1   N2    single    1.445  0.020  1.445
 HAF  N2   C7    single    1.447  0.020  1.447
 HAF  C7   C6    single    1.526  0.020  1.526
 HAF  C6   N8    single    1.451  0.020  1.451
 HAF  N8   C9    single    1.340  0.020  1.340
 HAF  C9   N10   double    1.317  0.020  1.317
 HAF  C9   N18   single    1.371  0.020  1.371
 HAF  N10  C11   single    1.335  0.020  1.335
 HAF  C19  N18   single    1.456  0.020  1.456
 HAF  N18  C16   single    1.412  0.020  1.412
 HAF  C11  C12   single    1.495  0.020  1.495
 HAF  C11  C15   double    1.355  0.020  1.355
 HAF  C16  C15   single    1.418  0.020  1.418
 HAF  C16  O17   double    1.222  0.020  1.222
 HAF  C12  N13   single    1.455  0.020  1.455
 HAF  C15  C14   single    1.490  0.020  1.490
 HAF  N13  C14   single    1.460  0.020  1.460
 HAF  N13  C20   single    1.347  0.020  1.347
 HAF  O22  C20   single    1.331  0.020  1.331
 HAF  O22  C23   single    1.453  0.020  1.453
 HAF  C25  C23   single    1.524  0.020  1.524
 HAF  C20  O21   double    1.216  0.020  1.216
 HAF  C23  C26   single    1.524  0.020  1.524
 HAF  C23  C24   single    1.524  0.020  1.524
 HAF  C24  H243  single    0.970  0.020  1.090
 HAF  C24  H241  single    0.970  0.020  1.090
 HAF  C24  H242  single    0.970  0.020  1.090
 HAF  C26  H262  single    0.970  0.020  1.090
 HAF  C26  H263  single    0.970  0.020  1.090
 HAF  C26  H261  single    0.970  0.020  1.090
 HAF  C28  H281  single    0.930  0.020  1.080
 HAF  C1   H012  single    0.970  0.020  1.090
 HAF  C1   H011  single    0.970  0.020  1.090
 HAF  C1   H013  single    0.970  0.020  1.090
 HAF  C3   H032  single    0.970  0.020  1.090
 HAF  C3   H031  single    0.970  0.020  1.090
 HAF  C4   H041  single    0.970  0.020  1.090
 HAF  C5   H052  single    0.970  0.020  1.090
 HAF  C5   H051  single    0.970  0.020  1.090
 HAF  C6   H061  single    0.970  0.020  1.090
 HAF  C7   H071  single    0.970  0.020  1.090
 HAF  C7   H072  single    0.970  0.020  1.090
 HAF  C12  H122  single    0.970  0.020  1.090
 HAF  C12  H121  single    0.970  0.020  1.090
 HAF  C14  H141  single    0.970  0.020  1.090
 HAF  C14  H142  single    0.970  0.020  1.090
 HAF  C19  H192  single    0.970  0.020  1.090
 HAF  C19  H193  single    0.970  0.020  1.090
 HAF  C19  H191  single    0.970  0.020  1.090
 HAF  C25  H253  single    0.970  0.020  1.090
 HAF  C25  H252  single    0.970  0.020  1.090
 HAF  C25  H251  single    0.970  0.020  1.090
 HAF  C29  H291  single    0.930  0.020  1.080
 HAF  C30  H301  single    0.930  0.020  1.080
 HAF  C31  H311  single    0.930  0.020  1.080
 HAF  C32  H321  single    0.930  0.020  1.080
 HAF  N8   H081  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
 HAF  C16   C15  C14   127.98  3.000
 HAF  C14   C15  C11   112.20  3.000
 HAF  C16   C15  C11   119.81  3.000
 HAF  O22   C20  O21   126.10  3.000
 HAF  O21   C20  N13   123.18  3.000
 HAF  O22   C20  N13   110.73  3.000
 HAF  H242  C24  H241  108.77  3.000
 HAF  H242  C24  H243  107.76  3.000
 HAF  H241  C24  H243  107.55  3.000
 HAF  H242  C24  C23   112.59  3.000
 HAF  H241  C24  C23   110.97  3.000
 HAF  H243  C24  C23   109.02  3.000
 HAF  H261  C26  H263  108.68  3.000
 HAF  H261  C26  H262  107.63  3.000
 HAF  H263  C26  H262  107.81  3.000
 HAF  H261  C26  C23   110.97  3.000
 HAF  H263  C26  C23   112.52  3.000
 HAF  H262  C26  C23   109.07  3.000
 HAF  H281  C28  C29   119.05  3.000
 HAF  H281  C28  C27   120.07  3.000
 HAF  C29   C28  C27   120.88  3.000
 HAF  H013  C1   H011  107.72  3.000
 HAF  H013  C1   H012  107.79  3.000
 HAF  H011  C1   H012  107.71  3.000
 HAF  H013  C1   N2    110.03  3.000
 HAF  H011  C1   N2    113.33  3.000
 HAF  H012  C1   N2    110.07  3.000
 HAF  H031  C3   H032  106.86  3.000
 HAF  H031  C3   N2    108.72  3.000
 HAF  H032  C3   N2    111.57  3.000
 HAF  H031  C3   C4    109.33  3.000
 HAF  H032  C3   C4    109.32  3.000
 HAF  N2    C3   C4    110.93  3.000
 HAF  H041  C4   C27   107.96  3.000
 HAF  H041  C4   C5    107.85  3.000
 HAF  C27   C4   C5    112.53  3.000
 HAF  H041  C4   C3    107.18  3.000
 HAF  C5    C4   C3    110.04  3.000
 HAF  C27   C4   C3    111.06  3.000
 HAF  H051  C5   H052  107.30  3.000
 HAF  H051  C5   C6    108.97  3.000
 HAF  H052  C5   C6    110.30  3.000
 HAF  H051  C5   C4    109.64  3.000
 HAF  H052  C5   C4    110.38  3.000
 HAF  C6    C5   C4    110.19  3.000
 HAF  H061  C6   N8    108.19  3.000
 HAF  H061  C6   C7    108.60  3.000
 HAF  N8    C6   C7    111.04  3.000
 HAF  H061  C6   C5    109.28  3.000
 HAF  N8    C6   C5    109.21  3.000
 HAF  C7    C6   C5    110.47  3.000
 HAF  H072  C7   H071  107.22  3.000
 HAF  H072  C7   N2    109.01  3.000
 HAF  H071  C7   N2    112.05  3.000
 HAF  H072  C7   C6    109.19  3.000
 HAF  H071  C7   C6    108.75  3.000
 HAF  N2    C7   C6    110.54  3.000
 HAF  N18   C9   N10   123.38  3.000
 HAF  N18   C9   N8    117.81  3.000
 HAF  N10   C9   N8    118.80  3.000
 HAF  N10   C11  C12   123.15  3.000
 HAF  C12   C11  C15   110.78  3.000
 HAF  N10   C11  C15   126.07  3.000
 HAF  H121  C12  H122  107.51  3.000
 HAF  H121  C12  N13   112.63  3.000
 HAF  H122  C12  N13   112.62  3.000
 HAF  H121  C12  C11   111.34  3.000
 HAF  H122  C12  C11   111.02  3.000
 HAF  N13   C12  C11   101.74  3.000
 HAF  H142  C14  H141  107.23  3.000
 HAF  H142  C14  N13   111.41  3.000
 HAF  H141  C14  N13   111.53  3.000
 HAF  H142  C14  C15   112.81  3.000
 HAF  H141  C14  C15   112.86  3.000
 HAF  N13   C14  C15   101.04  3.000
 HAF  O17   C16  N18   120.95  3.000
 HAF  O17   C16  C15   126.05  3.000
 HAF  N18   C16  C15   113.00  3.000
 HAF  H191  C19  H193  109.55  3.000
 HAF  H191  C19  H192  108.28  3.000
 HAF  H193  C19  H192  108.48  3.000
 HAF  H191  C19  N18   111.04  3.000
 HAF  H193  C19  N18   110.62  3.000
 HAF  H192  C19  N18   108.78  3.000
 HAF  O22   C23  C25   103.00  3.000
 HAF  C25   C23  C26   109.78  3.000
 HAF  O22   C23  C26   110.93  3.000
 HAF  C26   C23  C24   111.92  3.000
 HAF  C25   C23  C24   109.72  3.000
 HAF  O22   C23  C24   111.14  3.000
 HAF  H251  C25  H252  108.44  3.000
 HAF  H251  C25  H253  107.94  3.000
 HAF  H252  C25  H253  107.88  3.000
 HAF  H251  C25  C23   111.27  3.000
 HAF  H252  C25  C23   111.43  3.000
 HAF  H253  C25  C23   109.75  3.000
 HAF  C32   C27  C4    120.31  3.000
 HAF  C4    C27  C28   121.44  3.000
 HAF  C32   C27  C28   118.24  3.000
 HAF  H291  C29  C30   120.02  3.000
 HAF  H291  C29  C28   119.71  3.000
 HAF  C30   C29  C28   120.27  3.000
 HAF  H301  C30  C31   120.33  3.000
 HAF  H301  C30  C29   120.25  3.000
 HAF  C31   C30  C29   119.42  3.000
 HAF  H311  C31  C32   119.77  3.000
 HAF  H311  C31  C30   120.15  3.000
 HAF  C32   C31  C30   120.08  3.000
 HAF  H321  C32  C31   119.57  3.000
 HAF  H321  C32  C27   119.33  3.000
 HAF  C31   C32  C27   121.10  3.000
 HAF  C7    N2   C3    111.38  3.000
 HAF  C7    N2   C1    111.63  3.000
 HAF  C3    N2   C1    111.65  3.000
 HAF  H081  N8   C9    119.47  3.000
 HAF  H081  N8   C6    116.10  3.000
 HAF  C9    N8   C6    123.29  3.000
 HAF  C11   N10  C9    115.49  3.000
 HAF  C14   N13  C12   114.23  3.000
 HAF  C14   N13  C20   120.65  3.000
 HAF  C12   N13  C20   125.09  3.000
 HAF  C19   N18  C16   118.03  3.000
 HAF  C16   N18  C9    122.24  3.000
 HAF  C19   N18  C9    119.72  3.000
 HAF  C23   O22  C20   123.00  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
 HAF  CONST_01  C31   C30  C29  C28     0.00   0.0  0
 HAF  CONST_02  C31   C32  C27  C28     0.00   0.0  0
 HAF  CONST_03  C30   C29  C28  C27     0.00   0.0  0
 HAF  CONST_04  C30   C31  C32  C27     0.00   0.0  0
 HAF  CONST_05  C32   C31  C30  C29     0.00   0.0  0
 HAF  CONST_06  C32   C27  C28  C29     0.00   0.0  0
 HAF  CONST_07  C29   C28  C27  C4    180.00   0.0  0
 HAF  CONST_08  C31   C32  C27  C4    180.00   0.0  0
 HAF  CONST_09  C9    N18  C16  C15     0.00   0.0  0
 HAF  CONST_10  N18   C9   N10  C11     0.00   0.0  0
 HAF  CONST_11  N10   C9   N18  C16     0.00   0.0  0
 HAF  CONST_12  C19   N18  C16  C15   180.00   0.0  0
 HAF  CONST_13  N10   C9   N8   C6      0.00   0.0  0
 HAF  CONST_14  N18   C9   N8   C6    180.00   0.0  0
 HAF  CONST_15  O17   C16  N18  C9    180.00   0.0  0
 HAF  CONST_16  N8    C9   N10  C11   180.00   0.0  0
 HAF  CONST_17  N8    C9   N18  C16   180.00   0.0  0
 HAF  CONST_18  N10   C9   N18  C19   180.00   0.0  0
 HAF  CONST_19  H301  C30  C29  C28   180.00   0.0  0
 HAF  CONST_20  H321  C32  C27  C28   180.00   0.0  0
 HAF  CONST_21  H281  C28  C27  C4      0.00   0.0  0
 HAF  CONST_22  H321  C32  C27  C4      0.00   0.0  0
 HAF  CONST_23  H291  C29  C28  C27   180.00   0.0  0
 HAF  CONST_24  H311  C31  C32  C27   180.00   0.0  0
 HAF  CONST_25  H311  C31  C30  C29   180.00   0.0  0
 HAF  CONST_26  H281  C28  C29  C30   180.00   0.0  0
 HAF  CONST_27  H321  C32  C31  C30   180.00   0.0  0
 HAF  CONST_28  H291  C29  C30  C31   180.00   0.0  0
 HAF  CONST_29  H301  C30  C31  C32   180.00   0.0  0
 HAF  CONST_30  H281  C28  C27  C32   180.00   0.0  0
 HAF  CONST_31  N8    C9   N18  C19     0.00   0.0  0
 HAF  CONST_32  O17   C16  N18  C19     0.00   0.0  0
 HAF  CONST_33  H081  N8   C9   N10   180.00   0.0  0
 HAF  CONST_34  H081  N8   C9   N18     0.00   0.0  0
 HAF  Var_01    N13   C12  C11  C15     0.25  30.0  1
 HAF  Var_02    C12   N13  C14  C15     0.53  30.0  1
 HAF  Var_03    C6    C7   N2   C3    -60.96  30.0  1
 HAF  Var_04    C7    N2   C3   C4     60.92  30.0  1
 HAF  Var_05    C12   C11  N10  C9    179.61  30.0  1
 HAF  Var_06    C14   N13  C12  C11    -0.50  30.0  1
 HAF  Var_07    N13   C14  C15  C11    -0.35  30.0  1
 HAF  Var_08    C16   C15  C11  C12  -179.06  30.0  1
 HAF  Var_09    C14   C15  C11  C12     0.07  30.0  1
 HAF  Var_10    N10   C11  C15  C14   179.23  30.0  1
 HAF  Var_11    N18   C16  C15  C14   179.95  30.0  1
 HAF  Var_12    N13   C14  C15  C16   178.69  30.0  1
 HAF  Var_13    N13   C12  C11  N10  -178.95  30.0  1
 HAF  Var_14    C20   N13  C14  C15  -177.71  30.0  1
 HAF  Var_15    C11   C12  N13  C20   177.65  30.0  1
 HAF  Var_16    C4    C3   N2   C1   -173.54  30.0  1
 HAF  Var_17    C6    C7   N2   C1    173.49  30.0  1
 HAF  Var_18    O17   C16  C15  C14    -0.03  30.0  1
 HAF  Var_19    H122  C12  C11  C15   120.30  30.0  1
 HAF  Var_20    H121  C12  C11  C15  -119.96  30.0  1
 HAF  Var_21    H071  C7   N2   C3     60.50  30.0  1
 HAF  Var_22    H072  C7   N2   C3    179.02  30.0  1
 HAF  Var_23    H032  C3   N2   C7    -61.22  30.0  1
 HAF  Var_24    H031  C3   N2   C7   -178.82  30.0  1
 HAF  Var_25    H141  C14  C15  C11   118.86  30.0  1
 HAF  Var_26    H142  C14  C15  C11  -119.40  30.0  1
 HAF  Var_27    H141  C14  N13  C12  -119.63  30.0  1
 HAF  Var_28    H142  C14  N13  C12   120.58  30.0  1
 HAF  Var_29    H122  C12  N13  C14  -119.41  30.0  1
 HAF  Var_30    H121  C12  N13  C14   118.80  30.0  1
 HAF  Var_31    H141  C14  C15  C16   -62.10  30.0  1
 HAF  Var_32    H142  C14  C15  C16    59.65  30.0  1
 HAF  Var_33    H122  C12  C11  N10   -58.90  30.0  1
 HAF  Var_34    H121  C12  C11  N10    60.85  30.0  1
 HAF  Var_35    O22   C20  N13  C12     0.27  30.0  2
 HAF  Var_36    O21   C20  N13  C12  -179.59  30.0  2
 HAF  Var_37    O22   C20  N13  C14   178.31  30.0  2
 HAF  Var_38    O21   C20  N13  C14    -1.55  30.0  2
 HAF  Var_39    H122  C12  N13  C20    58.74  30.0  1
 HAF  Var_40    H121  C12  N13  C20   -63.05  30.0  1
 HAF  Var_41    H141  C14  N13  C20    62.13  30.0  1
 HAF  Var_42    H142  C14  N13  C20   -57.66  30.0  1
 HAF  Var_43    H032  C3   N2   C1     64.31  30.0  1
 HAF  Var_44    H031  C3   N2   C1    -53.28  30.0  1
 HAF  Var_45    H071  C7   N2   C1    -65.04  30.0  1
 HAF  Var_46    H072  C7   N2   C1     53.47  30.0  1
 HAF  Var_47    H012  C1   N2   C3    177.00  30.0  3
 HAF  Var_48    H011  C1   N2   C3    -62.31  30.0  3
 HAF  Var_49    H013  C1   N2   C3     58.36  30.0  3
 HAF  Var_50    H012  C1   N2   C7    -57.60  30.0  3
 HAF  Var_51    H011  C1   N2   C7     63.08  30.0  3
 HAF  Var_52    H013  C1   N2   C7   -176.25  30.0  3
 HAF  Var_53    H192  C19  N18  C9   -177.29  30.0  3
 HAF  Var_54    H193  C19  N18  C9    -58.23  30.0  3
 HAF  Var_55    H191  C19  N18  C9     63.64  30.0  3
 HAF  Var_56    H192  C19  N18  C16     2.72  30.0  3
 HAF  Var_57    H193  C19  N18  C16   121.78  30.0  3
 HAF  Var_58    H191  C19  N18  C16  -116.35  30.0  3
 HAF  Var_59    N13   C20  O22  C23  -178.48  30.0  3
 HAF  Var_60    C25   C23  O22  C20   179.65  30.0  3
 HAF  Var_61    C26   C23  O22  C20    62.25  30.0  3
 HAF  Var_62    C24   C23  O22  C20   -62.94  30.0  3
 HAF  Var_63    O21   C20  O22  C23     1.37  30.0  3
 HAF  Var_64    H253  C25  C23  C24    60.78  30.0  3
 HAF  Var_65    H252  C25  C23  C24  -179.78  30.0  3
 HAF  Var_66    H251  C25  C23  C24   -58.62  30.0  3
 HAF  Var_67    H262  C26  C23  C24   -64.68  30.0  3
 HAF  Var_68    H263  C26  C23  C24    54.89  30.0  3
 HAF  Var_69    H261  C26  C23  C24   176.92  30.0  3
 HAF  Var_70    H253  C25  C23  C26   -62.59  30.0  3
 HAF  Var_71    H252  C25  C23  C26    56.84  30.0  3
 HAF  Var_72    H251  C25  C23  C26   178.00  30.0  3
 HAF  Var_73    H243  C24  C23  C26    64.56  30.0  3
 HAF  Var_74    H241  C24  C23  C26  -177.15  30.0  3
 HAF  Var_75    H242  C24  C23  C26   -54.97  30.0  3
 HAF  Var_76    H262  C26  C23  C25    57.39  30.0  3
 HAF  Var_77    H263  C26  C23  C25   176.97  30.0  3
 HAF  Var_78    H261  C26  C23  C25   -61.01  30.0  3
 HAF  Var_79    H243  C24  C23  C25   -57.55  30.0  3
 HAF  Var_80    H241  C24  C23  C25    60.73  30.0  3
 HAF  Var_81    H242  C24  C23  C25  -177.09  30.0  3
 HAF  Var_82    H253  C25  C23  O22   179.20  30.0  3
 HAF  Var_83    H252  C25  C23  O22   -61.37  30.0  3
 HAF  Var_84    H251  C25  C23  O22    59.79  30.0  3
 HAF  Var_85    H262  C26  C23  O22   170.56  30.0  3
 HAF  Var_86    H263  C26  C23  O22   -69.86  30.0  3
 HAF  Var_87    H261  C26  C23  O22    52.16  30.0  3
 HAF  Var_88    H243  C24  C23  O22  -170.80  30.0  3
 HAF  Var_89    H241  C24  C23  O22   -52.51  30.0  3
 HAF  Var_90    H242  C24  C23  O22    69.67  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
 HAF  chir_01  C4  C27  C3  C5  positiv
 HAF  chir_02  C6  N8   C7  C5  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
 HAF  plan-1  C28   0.020
 HAF  plan-1  C4    0.020
 HAF  plan-1  C27   0.020
 HAF  plan-1  C29   0.020
 HAF  plan-1  C30   0.020
 HAF  plan-1  C31   0.020
 HAF  plan-1  C32   0.020
 HAF  plan-1  H281  0.020
 HAF  plan-1  H291  0.020
 HAF  plan-1  H301  0.020
 HAF  plan-1  H311  0.020
 HAF  plan-1  H321  0.020
 HAF  plan-2  C15   0.020
 HAF  plan-2  C6    0.020
 HAF  plan-2  C9    0.020
 HAF  plan-2  C11   0.020
 HAF  plan-2  C16   0.020
 HAF  plan-2  C19   0.020
 HAF  plan-2  N8    0.020
 HAF  plan-2  N10   0.020
 HAF  plan-2  N18   0.020
 HAF  plan-2  O17   0.020
 HAF  plan-2  H081  0.020
 HAF  plan-3  C20   0.020
 HAF  plan-3  N13   0.020
 HAF  plan-3  O21   0.020
 HAF  plan-3  O22   0.020

