# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 09:17:29 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: N-(5-{[(2S)-2-benzyl-4-methylpiperazin-1-yl]carbonyl}-6,6-dimethyl-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-phenoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN([C@H](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5
#
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
 N53  N53  N-(5-{[(2S)-2-benzyl-4-methylpiperazin-1-yl]carbonyl}-6,6-dimethyl-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-phenoxybenzamide  ligand  78  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N53
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
 N53  C1    C  CR6   0   0.298   -8.3399   0.8401   0.9197
 N53  C2    C  CR16  0  -0.297   -8.8032  -0.3838   1.3819
 N53  C3    C  CR16  0  -0.253   -9.6050  -1.1580   0.5551
 N53  C4    C  CR16  0  -0.256   -9.9380  -0.7125  -0.7182
 N53  C5    C  CR16  0  -0.253   -9.4649   0.5130  -1.1669
 N53  C6    C  CR16  0  -0.306   -8.6581   1.2950  -0.3502
 N53  C7    C  CR6   0  -0.044   -4.2331   0.1739   1.5000
 N53  C8    C  CR16  0  -0.362   -5.5832   0.3922   1.2304
 N53  C9    C  CR6   0   0.390   -6.2819   1.3412   1.9613
 N53  C10   C  CR16  0  -0.320   -5.6449   2.0595   2.9708
 N53  C11   C  CR16  0  -0.230   -4.3099   1.8211   3.2417
 N53  C12   C  CR16  0  -0.318   -3.5939   0.8809   2.5124
 N53  C13   C  CR6   0   0.135    6.6482   0.8077   1.6398
 N53  C14   C  CR16  0  -0.304    6.2585   1.7024   2.6359
 N53  C15   C  CR16  0  -0.241    7.2023   2.3883   3.3869
 N53  C16   C  CR16  0  -0.272    8.5582   2.1932   3.1513
 N53  C17   C  CR16  0  -0.241    8.9594   1.3069   2.1614
 N53  C18   C  CR16  0  -0.317    8.0097   0.6202   1.4150
 N53  N19   N  NT    0  -0.511    3.6772   0.5194  -0.6944
 N53  C20   C  CH1   0  -0.080    4.9935   0.9756  -0.2439
 N53  C21   C  CH2   0  -0.255    5.9329   1.2593  -1.4105
 N53  N22   N  NT    0  -0.416    5.3351   2.2209  -2.3190
 N53  C23   C  CH2   0  -0.268    4.0455   1.7640  -2.7919
 N53  C24   C  CH2   0  -0.360    3.1035   1.4850  -1.6314
 N53  C25   C  CR55  0   0.232    0.3332  -2.5113  -1.1309
 N53  C26   C  CH2   0  -0.320    1.1861  -0.5292  -0.1520
 N53  N27   N  NR5   0  -0.545    2.2065  -1.2411  -0.9481
 N53  C28   C  CR5   0   0.099    1.7905  -2.5767  -1.4629
 N53  N29   N  N     0  -0.298   -0.6876  -3.2984  -1.3734
 N53  N30   N  NR15  0  -0.503   -1.7105  -2.6754  -0.7665
 N53  C31   C  CR5   0   0.582   -1.3464  -1.5236  -0.1572
 N53  C33   C  CH3   0  -0.637    2.4304  -3.7446  -0.7065
 N53  C34   C  C     0   0.725    3.4986  -0.8273  -1.0113
 N53  O35   O  O     0  -0.497    4.4192  -1.5766  -1.3038
 N53  C36   C  CH3   0  -0.515    6.2204   2.5365  -3.4154
 N53  C37   C  CH2   0  -0.548    5.6221   0.0716   0.8216
 N53  N38   N  NH1   0  -0.746   -2.1999  -0.6870   0.5363
 N53  O40   O  O     0  -0.464   -4.1341  -1.7973   0.1789
 N53  O41   O  O2    0  -0.512   -7.5873   1.6451   1.7419
 N53  C42   C  CR55  0  -0.169    0.0038  -1.3943  -0.3813
 N53  H2    H  HCR6  0   0.278   -8.5449  -0.7249   2.3767
 N53  H6    H  HCR6  0   0.273   -8.2835   2.2518  -0.6908
 N53  H3    H  HCR6  0   0.265   -9.9729  -2.1116   0.9098
 N53  H4    H  HCR6  0   0.262  -10.5685  -1.3173  -1.3563
 N53  H5    H  HCR6  0   0.265   -9.7212   0.8648  -2.1575
 N53  H8    H  HCR6  0   0.286   -6.0653  -0.1733   0.4441
 N53  H12   H  HCR6  0   0.267   -2.5595   0.6941   2.7702
 N53  H10   H  HCR6  0   0.280   -6.1999   2.7970   3.5364
 N53  H11   H  HCR6  0   0.273   -3.8212   2.3681   4.0364
 N53  H14   H  HCR6  0   0.247    5.2035   1.8580   2.8323
 N53  H18   H  HCR6  0   0.248    8.3311  -0.0738   0.6467
 N53  H371  H  HCH2  0   0.258    6.0814  -0.8037   0.3634
 N53  H372  H  HCH2  0   0.255    4.8247  -0.2910   1.4770
 N53  H15   H  HCR6  0   0.253    6.8800   3.0720   4.1622
 N53  H16   H  HCR6  0   0.254    9.2946   2.7255   3.7393
 N53  H17   H  HCR6  0   0.253   10.0128   1.1458   1.9702
 N53  H20   H  HCH1  0   0.248    4.7869   1.9404   0.2357
 N53  H241  H  HCH2  0   0.263    2.1601   1.1160  -2.0306
 N53  H242  H  HCH2  0   0.246    2.8914   2.4129  -1.0930
 N53  H211  H  HCH2  0   0.235    6.8643   1.6851  -1.0265
 N53  H212  H  HCH2  0   0.201    6.1931   0.3147  -1.9150
 N53  H231  H  HCH2  0   0.242    3.6021   2.5411  -3.4200
 N53  H232  H  HCH2  0   0.191    4.1303   0.8574  -3.4182
 N53  H361  H  HCH3  0   0.191    6.4402   1.6704  -4.0597
 N53  H362  H  HCH3  0   0.232    5.7783   3.3130  -4.0422
 N53  H363  H  HCH3  0   0.232    7.1694   2.9162  -3.0337
 N53  H261  H  HCH2  0   0.257    1.4836  -0.4699   0.8989
 N53  H262  H  HCH2  0   0.258    1.0219   0.4912  -0.5001
 N53  H321  H  HCH3  0   0.233    1.5607  -1.8623  -3.4979
 N53  H322  H  HCH3  0   0.243    3.0785  -2.7271  -3.2111
 N53  H323  H  HCH3  0   0.234    1.5646  -3.6203  -3.3313
 N53  H331  H  HCH3  0   0.229    1.9536  -4.6761  -1.0146
 N53  H332  H  HCH3  0   0.247    3.4949  -3.8218  -0.9112
 N53  H333  H  HCH3  0   0.230    2.2887  -3.6359   0.3695
 N53  H30   H  HNR5  0   0.425   -2.6421  -3.0563  -0.8106
 N53  H38   H  HNH1  0   0.436   -1.7766   0.1578   0.8874
 N53  C39   C  C     0   0.552   -3.5378  -0.8603   0.6842
 N53  C32   C  CH3   0  -0.644    2.0182  -2.6977  -2.9672

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
 N53  C1   C2    aromatic  1.388  0.020  1.388
 N53  C1   C6    aromatic  1.386  0.020  1.386
 N53  C1   O41   single    1.375  0.020  1.375
 N53  C2   C3    aromatic  1.388  0.020  1.388
 N53  C3   C4    aromatic  1.389  0.020  1.389
 N53  C4   C5    aromatic  1.388  0.020  1.388
 N53  C5   C6    aromatic  1.389  0.020  1.389
 N53  C7   C8    aromatic  1.394  0.020  1.394
 N53  C7   C12   aromatic  1.391  0.020  1.391
 N53  C7   C39   single    1.490  0.020  1.490
 N53  C8   C9    aromatic  1.387  0.020  1.387
 N53  C9   C10   aromatic  1.393  0.020  1.393
 N53  C9   O41   single    1.358  0.020  1.358
 N53  C10  C11   aromatic  1.383  0.020  1.383
 N53  C11  C12   aromatic  1.389  0.020  1.389
 N53  C13  C14   aromatic  1.394  0.020  1.394
 N53  C13  C18   aromatic  1.393  0.020  1.393
 N53  C13  C37   single    1.505  0.020  1.505
 N53  C14  C15   aromatic  1.388  0.020  1.388
 N53  C15  C16   aromatic  1.390  0.020  1.390
 N53  C16  C17   aromatic  1.388  0.020  1.388
 N53  C17  C18   aromatic  1.390  0.020  1.390
 N53  N19  C20   single    1.464  0.020  1.464
 N53  N19  C24   single    1.463  0.020  1.463
 N53  N19  C34   single    1.395  0.020  1.395
 N53  C20  C21   single    1.524  0.020  1.524
 N53  C20  C37   single    1.532  0.020  1.532
 N53  C21  N22   single    1.452  0.020  1.452
 N53  N22  C23   single    1.448  0.020  1.448
 N53  N22  C36   single    1.444  0.020  1.444
 N53  C23  C24   single    1.521  0.020  1.521
 N53  C25  C28   single    1.496  0.020  1.496
 N53  C25  N29   aromatic  1.312  0.020  1.312
 N53  C25  C42   aromatic  1.385  0.020  1.385
 N53  C26  N27   single    1.477  0.020  1.477
 N53  C26  C42   single    1.483  0.020  1.483
 N53  N27  C28   single    1.491  0.020  1.491
 N53  N27  C34   single    1.358  0.020  1.358
 N53  C28  C32   single    1.526  0.020  1.526
 N53  C28  C33   single    1.532  0.020  1.532
 N53  N29  N30   aromatic  1.343  0.020  1.343
 N53  N30  C31   aromatic  1.353  0.020  1.353
 N53  C31  N38   single    1.382  0.020  1.382
 N53  C31  C42   aromatic  1.375  0.020  1.375
 N53  C34  O35   double    1.223  0.020  1.223
 N53  N38  C39   single    1.357  0.020  1.357
 N53  C39  O40   double    1.220  0.020  1.220
 N53  C2   H2    single    0.930  0.020  1.080
 N53  C6   H6    single    0.930  0.020  1.080
 N53  C3   H3    single    0.930  0.020  1.080
 N53  C4   H4    single    0.930  0.020  1.080
 N53  C5   H5    single    0.930  0.020  1.080
 N53  C8   H8    single    0.930  0.020  1.080
 N53  C12  H12   single    0.930  0.020  1.080
 N53  C10  H10   single    0.930  0.020  1.080
 N53  C11  H11   single    0.930  0.020  1.080
 N53  C14  H14   single    0.930  0.020  1.080
 N53  C18  H18   single    0.930  0.020  1.080
 N53  C37  H371  single    0.970  0.020  1.090
 N53  C37  H372  single    0.970  0.020  1.090
 N53  C15  H15   single    0.930  0.020  1.080
 N53  C16  H16   single    0.930  0.020  1.080
 N53  C17  H17   single    0.930  0.020  1.080
 N53  C20  H20   single    0.970  0.020  1.090
 N53  C24  H241  single    0.970  0.020  1.090
 N53  C24  H242  single    0.970  0.020  1.090
 N53  C21  H211  single    0.970  0.020  1.090
 N53  C21  H212  single    0.970  0.020  1.090
 N53  C23  H231  single    0.970  0.020  1.090
 N53  C23  H232  single    0.970  0.020  1.090
 N53  C36  H361  single    0.970  0.020  1.090
 N53  C36  H362  single    0.970  0.020  1.090
 N53  C36  H363  single    0.970  0.020  1.090
 N53  C26  H261  single    0.970  0.020  1.090
 N53  C26  H262  single    0.970  0.020  1.090
 N53  C32  H321  single    0.970  0.020  1.090
 N53  C32  H322  single    0.970  0.020  1.090
 N53  C32  H323  single    0.970  0.020  1.090
 N53  C33  H331  single    0.970  0.020  1.090
 N53  C33  H332  single    0.970  0.020  1.090
 N53  C33  H333  single    0.970  0.020  1.090
 N53  N30  H30   single    0.860  0.020  1.020
 N53  N38  H38   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
 N53  O41   C1   C6    118.78  3.000
 N53  O41   C1   C2    119.99  3.000
 N53  C6    C1   C2    121.19  3.000
 N53  H2    C2   C3    120.62  3.000
 N53  H2    C2   C1    120.27  3.000
 N53  C3    C2   C1    119.11  3.000
 N53  H3    C3   C4    120.10  3.000
 N53  H3    C3   C2    119.53  3.000
 N53  C4    C3   C2    120.37  3.000
 N53  H4    C4   C5    120.10  3.000
 N53  H4    C4   C3    120.06  3.000
 N53  C5    C4   C3    119.83  3.000
 N53  H5    C5   C6    119.53  3.000
 N53  H5    C5   C4    120.14  3.000
 N53  C6    C5   C4    120.33  3.000
 N53  H6    C6   C5    120.90  3.000
 N53  H6    C6   C1    119.93  3.000
 N53  C5    C6   C1    119.17  3.000
 N53  C39   C7   C12   122.49  3.000
 N53  C39   C7   C8    117.06  3.000
 N53  C12   C7   C8    120.43  3.000
 N53  H8    C8   C9    121.08  3.000
 N53  H8    C8   C7    119.36  3.000
 N53  C9    C8   C7    119.56  3.000
 N53  O41   C9   C10   116.18  3.000
 N53  O41   C9   C8    123.52  3.000
 N53  C10   C9   C8    120.29  3.000
 N53  H10   C10  C11   120.67  3.000
 N53  H10   C10  C9    119.70  3.000
 N53  C11   C10  C9    119.64  3.000
 N53  H11   C11  C12   119.69  3.000
 N53  H11   C11  C10   119.54  3.000
 N53  C12   C11  C10   120.77  3.000
 N53  H12   C12  C11   118.98  3.000
 N53  H12   C12  C7    121.67  3.000
 N53  C11   C12  C7    119.31  3.000
 N53  C37   C13  C18   120.87  3.000
 N53  C37   C13  C14   120.77  3.000
 N53  C18   C13  C14   118.36  3.000
 N53  H14   C14  C15   119.53  3.000
 N53  H14   C14  C13   119.56  3.000
 N53  C15   C14  C13   120.91  3.000
 N53  H15   C15  C16   120.02  3.000
 N53  H15   C15  C14   119.81  3.000
 N53  C16   C15  C14   120.16  3.000
 N53  H16   C16  C17   120.32  3.000
 N53  H16   C16  C15   120.17  3.000
 N53  C17   C16  C15   119.51  3.000
 N53  H17   C17  C18   119.78  3.000
 N53  H17   C17  C16   120.15  3.000
 N53  C18   C17  C16   120.07  3.000
 N53  H18   C18  C17   119.63  3.000
 N53  H18   C18  C13   119.38  3.000
 N53  C17   C18  C13   121.00  3.000
 N53  C34   N19  C24   116.21  3.000
 N53  C34   N19  C20   119.07  3.000
 N53  C24   N19  C20   110.12  3.000
 N53  H20   C20  C37   106.98  3.000
 N53  H20   C20  C21   106.68  3.000
 N53  C37   C20  C21   112.90  3.000
 N53  H20   C20  N19   103.84  3.000
 N53  C37   C20  N19   113.51  3.000
 N53  C21   C20  N19   112.12  3.000
 N53  H212  C21  H211  107.06  3.000
 N53  H212  C21  N22   112.24  3.000
 N53  H211  C21  N22   108.22  3.000
 N53  H212  C21  C20   109.65  3.000
 N53  H211  C21  C20   109.18  3.000
 N53  N22   C21  C20   110.39  3.000
 N53  C36   N22  C23   111.53  3.000
 N53  C36   N22  C21   111.56  3.000
 N53  C23   N22  C21   111.24  3.000
 N53  H232  C23  H231  106.79  3.000
 N53  H232  C23  C24   109.24  3.000
 N53  H231  C23  C24   108.52  3.000
 N53  H232  C23  N22   112.07  3.000
 N53  H231  C23  N22   108.95  3.000
 N53  C24   C23  N22   111.12  3.000
 N53  H242  C24  H241  107.46  3.000
 N53  H242  C24  C23   109.89  3.000
 N53  H241  C24  C23   108.61  3.000
 N53  H242  C24  N19   108.72  3.000
 N53  H241  C24  N19   110.54  3.000
 N53  C23   C24  N19   111.53  3.000
 N53  C42   C25  N29   113.51  3.000
 N53  C42   C25  C28   112.77  3.000
 N53  N29   C25  C28   133.70  3.000
 N53  H262  C26  H261  107.27  3.000
 N53  H262  C26  C42   112.12  3.000
 N53  H261  C26  C42   113.40  3.000
 N53  H262  C26  N27   112.51  3.000
 N53  H261  C26  N27   110.86  3.000
 N53  C42   C26  N27   100.74  3.000
 N53  C34   N27  C28   121.50  3.000
 N53  C34   N27  C26   122.38  3.000
 N53  C28   N27  C26   115.16  3.000
 N53  C33   C28  C32   111.34  3.000
 N53  C33   C28  N27   113.33  3.000
 N53  C32   C28  N27   111.70  3.000
 N53  C33   C28  C25   109.31  3.000
 N53  C32   C28  C25   111.56  3.000
 N53  N27   C28  C25    98.98  3.000
 N53  N30   N29  C25   103.35  3.000
 N53  H30   N30  C31   126.19  3.000
 N53  H30   N30  N29   120.61  3.000
 N53  C31   N30  N29   113.18  3.000
 N53  C42   C31  N38   129.16  3.000
 N53  C42   C31  N30   105.72  3.000
 N53  N38   C31  N30   125.11  3.000
 N53  H333  C33  H332  108.67  3.000
 N53  H333  C33  H331  107.87  3.000
 N53  H332  C33  H331  108.32  3.000
 N53  H333  C33  C28   110.91  3.000
 N53  H332  C33  C28   111.74  3.000
 N53  H331  C33  C28   109.21  3.000
 N53  O35   C34  N27   122.74  3.000
 N53  O35   C34  N19   123.34  3.000
 N53  N27   C34  N19   113.91  3.000
 N53  H363  C36  H362  107.79  3.000
 N53  H363  C36  H361  107.73  3.000
 N53  H362  C36  H361  107.72  3.000
 N53  H363  C36  N22   110.10  3.000
 N53  H362  C36  N22   110.07  3.000
 N53  H361  C36  N22   113.24  3.000
 N53  H372  C37  H371  107.03  3.000
 N53  H372  C37  C20   108.25  3.000
 N53  H371  C37  C20   110.76  3.000
 N53  H372  C37  C13   109.48  3.000
 N53  H371  C37  C13   109.52  3.000
 N53  C20   C37  C13   111.67  3.000
 N53  H38   N38  C39   118.89  3.000
 N53  H38   N38  C31   115.01  3.000
 N53  C39   N38  C31   125.89  3.000
 N53  C9    O41  C1    119.45  3.000
 N53  C31   C42  C26   144.37  3.000
 N53  C31   C42  C25   104.24  3.000
 N53  C26   C42  C25   111.38  3.000
 N53  O40   C39  N38   122.33  3.000
 N53  O40   C39  C7    122.13  3.000
 N53  N38   C39  C7    115.54  3.000
 N53  H323  C32  H322  107.91  3.000
 N53  H323  C32  H321  108.13  3.000
 N53  H322  C32  H321  108.68  3.000
 N53  H323  C32  C28   109.52  3.000
 N53  H322  C32  C28   111.61  3.000
 N53  H321  C32  C28   110.88  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
 N53  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 N53  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 N53  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 N53  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 N53  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 N53  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 N53  CONST_07  C10   C9   C8   C7     0.00   0.0  0
 N53  CONST_08  C10   C11  C12  C7     0.00   0.0  0
 N53  CONST_09  C11   C12  C7   C8     0.00   0.0  0
 N53  CONST_10  C11   C10  C9   C8     0.00   0.0  0
 N53  CONST_11  C12   C7   C8   C9     0.00   0.0  0
 N53  CONST_12  C12   C11  C10  C9     0.00   0.0  0
 N53  CONST_13  C16   C15  C14  C13    0.00   0.0  0
 N53  CONST_14  C16   C17  C18  C13    0.00   0.0  0
 N53  CONST_15  C17   C18  C13  C14    0.00   0.0  0
 N53  CONST_16  C17   C16  C15  C14    0.00   0.0  0
 N53  CONST_17  C18   C13  C14  C15    0.00   0.0  0
 N53  CONST_18  C18   C17  C16  C15    0.00   0.0  0
 N53  CONST_19  C31   N30  N29  C25    0.00   0.0  0
 N53  CONST_20  N30   C31  C42  C25    0.00   0.0  0
 N53  CONST_21  C31   C42  C25  N29    0.00   0.0  0
 N53  CONST_22  C42   C31  N30  N29    0.00   0.0  0
 N53  CONST_23  C42   C25  N29  N30    0.00   0.0  0
 N53  CONST_24  O41   C1   C2   C3   180.00   0.0  0
 N53  CONST_25  O41   C1   C6   C5   180.00   0.0  0
 N53  CONST_26  O41   C9   C8   C7   180.00   0.0  0
 N53  CONST_27  C39   C7   C8   C9   180.00   0.0  0
 N53  CONST_28  O41   C9   C10  C11  180.00   0.0  0
 N53  CONST_29  C39   C7   C12  C11  180.00   0.0  0
 N53  CONST_30  C37   C13  C14  C15  180.00   0.0  0
 N53  CONST_31  C37   C13  C18  C17  180.00   0.0  0
 N53  CONST_32  N38   C31  C42  C25  180.00   0.0  0
 N53  CONST_33  N38   C31  C42  C26    0.00   0.0  0
 N53  CONST_34  N38   C31  N30  N29  180.00   0.0  0
 N53  CONST_36  C28   N27  C34  N19  180.00   0.0  0
 N53  CONST_39  H3    C3   C2   C1   180.00   0.0  0
 N53  CONST_40  H5    C5   C6   C1   180.00   0.0  0
 N53  CONST_41  H6    C6   C1   C2   180.00   0.0  0
 N53  CONST_42  H4    C4   C3   C2   180.00   0.0  0
 N53  CONST_43  H2    C2   C3   C4   180.00   0.0  0
 N53  CONST_44  H11   C11  C12  C7   180.00   0.0  0
 N53  CONST_45  H12   C12  C7   C8   180.00   0.0  0
 N53  CONST_46  H10   C10  C9   C8   180.00   0.0  0
 N53  CONST_47  H8    C8   C9   C10  180.00   0.0  0
 N53  CONST_48  H15   C15  C14  C13  180.00   0.0  0
 N53  CONST_49  H17   C17  C18  C13  180.00   0.0  0
 N53  CONST_50  H18   C18  C13  C14  180.00   0.0  0
 N53  CONST_51  H16   C16  C15  C14  180.00   0.0  0
 N53  CONST_52  H14   C14  C15  C16  180.00   0.0  0
 N53  CONST_53  H30   N30  N29  C25  180.00   0.0  0
 N53  CONST_54  C31   N38  C39  C7   180.00   0.0  0
 N53  CONST_58  O35   C34  N27  C28    0.00   0.0  0
 N53  CONST_59  C39   N38  C31  N30    0.00   0.0  0
 N53  CONST_60  C42   C31  N38  C39  180.00   0.0  0
 N53  CONST_61  H38   N38  C31  N30  180.00   0.0  0
 N53  CONST_62  O40   C39  N38  C31    0.00   0.0  0
 N53  Var_01    N22   C23  C24  N19  -56.21  30.0  1
 N53  Var_02    C23   C24  N19  C20   54.64  30.0  1
 N53  Var_03    C23   N22  C21  C20  -56.37  30.0  1
 N53  Var_04    C24   C23  N22  C21   56.91  30.0  1
 N53  Var_05    C26   N27  C28  C25   10.18  30.0  1
 N53  Var_06    N27   C26  C42  C25    3.99  30.0  1
 N53  Var_07    N29   C25  C28  N27  174.57  30.0  1
 N53  Var_08    C42   C26  N27  C28   -9.18  30.0  1
 N53  Var_09    C8    C9   O41  C1    11.40  30.0  3
 N53  Var_10    C20   C37  C13  C14   76.58  30.0  2
 N53  Var_11    N38   C39  C7   C8   153.25  30.0  2
 N53  Var_12    H361  C36  N22  C21   63.45  30.0  3
 N53  Var_13    H321  C32  C28  C25   57.64  30.0  3
 N53  Var_14    H331  C33  C28  C25   60.81  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
 N53  chir_01  C20  N19  C21  C37  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
 N53  plan-1  C1   0.020
 N53  plan-1  C2   0.020
 N53  plan-1  C3   0.020
 N53  plan-1  C4   0.020
 N53  plan-1  C5   0.020
 N53  plan-1  C6   0.020
 N53  plan-1  O41  0.020
 N53  plan-1  H2   0.020
 N53  plan-1  H6   0.020
 N53  plan-1  H3   0.020
 N53  plan-1  H4   0.020
 N53  plan-1  H5   0.020
 N53  plan-2  C7   0.020
 N53  plan-2  C8   0.020
 N53  plan-2  C9   0.020
 N53  plan-2  C10  0.020
 N53  plan-2  C11  0.020
 N53  plan-2  C12  0.020
 N53  plan-2  O41  0.020
 N53  plan-2  H8   0.020
 N53  plan-2  H12  0.020
 N53  plan-2  H10  0.020
 N53  plan-2  H11  0.020
 N53  plan-2  C39  0.020
 N53  plan-3  C13  0.020
 N53  plan-3  C14  0.020
 N53  plan-3  C15  0.020
 N53  plan-3  C16  0.020
 N53  plan-3  C17  0.020
 N53  plan-3  C18  0.020
 N53  plan-3  C37  0.020
 N53  plan-3  H14  0.020
 N53  plan-3  H18  0.020
 N53  plan-3  H15  0.020
 N53  plan-3  H16  0.020
 N53  plan-3  H17  0.020
 N53  plan-4  N19  0.020
 N53  plan-4  C20  0.020
 N53  plan-4  C24  0.020
 N53  plan-4  C26  0.020
 N53  plan-4  N27  0.020
 N53  plan-4  C28  0.020
 N53  plan-4  C34  0.020
 N53  plan-4  O35  0.020
 N53  plan-5  C7   0.020
 N53  plan-5  C31  0.020
 N53  plan-5  N38  0.020
 N53  plan-5  O40  0.020
 N53  plan-5  H38  0.020
 N53  plan-5  C39  0.020
 N53  plan-6  C25  0.020
 N53  plan-6  C26  0.020
 N53  plan-6  C28  0.020
 N53  plan-6  N29  0.020
 N53  plan-6  N30  0.020
 N53  plan-6  C31  0.020
 N53  plan-6  N38  0.020
 N53  plan-6  C42  0.020
 N53  plan-6  H30  0.020

