# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:12:35 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5
#
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
 HG5  HG5  (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one  ligand  76  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HG5
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
 HG5  O1   O  O     0  -0.469  -6.1599   3.1610   0.6515
 HG5  C29  C  C     0   0.541  -5.1475   2.5472   0.3648
 HG5  N    N  NT    0  -0.550  -3.9011   3.0818   0.4293
 HG5  C    C  CH3   0  -0.558  -3.7099   4.4715   0.7991
 HG5  C11  C  CH1   0  -0.248  -5.2000   1.1327  -0.1900
 HG5  C12  C  CH2   0  -0.415  -5.2242   1.2439  -1.7244
 HG5  C13  C  CH3   0  -0.667  -5.4809  -0.0586  -2.4628
 HG5  N2   N  NT    0  -0.477  -4.1102   0.3319   0.3387
 HG5  C4   C  CH2   0  -0.425  -4.3639  -0.9480   0.9802
 HG5  C5   C  CR6   0   0.129  -4.5940  -2.1080   0.0478
 HG5  C10  C  CR16  0  -0.290  -3.5473  -2.6442  -0.7002
 HG5  C9   C  CR16  0  -0.244  -3.7752  -3.6961  -1.5739
 HG5  C8   C  CR16  0  -0.262  -5.0520  -4.2310  -1.7074
 HG5  C7   C  CR16  0  -0.243  -6.0959  -3.7127  -0.9554
 HG5  C6   C  CR16  0  -0.300  -5.8640  -2.6577  -0.0811
 HG5  C3   C  CR6   0   0.542  -2.8754   0.8739   0.2879
 HG5  C1   C  CR6   0   0.180  -2.7674   2.2847   0.2199
 HG5  N3   N  N     0  -0.518  -1.8029   0.1103   0.3324
 HG5  C14  C  CR6   0   0.599  -0.6089   0.7053   0.2380
 HG5  N1   N  N     0  -0.484  -0.4046   2.0008   0.0737
 HG5  C2   C  CR16  0  -0.076  -1.4925   2.7777   0.0866
 HG5  N4   N  NH1   0  -0.764   0.4372  -0.1643   0.3096
 HG5  C15  C  CR6   0   0.245   1.8110   0.0441   0.3014
 HG5  C28  C  CR16  0  -0.298   2.4494   1.2735   0.1784
 HG5  C27  C  CR16  0  -0.347   3.8379   1.3589   0.1919
 HG5  C20  C  CR6   0   0.209   4.6305   0.2301   0.3301
 HG5  C19  C  CR16  0  -0.480   3.9942  -1.0069   0.4494
 HG5  C16  C  CR6   0   0.347   2.6133  -1.1103   0.4322
 HG5  O    O  O2    0  -0.491   1.9327  -2.2715   0.5386
 HG5  C17  C  CH2   0  -0.182   2.6446  -3.4959   0.6481
 HG5  C18  C  CH3   0  -0.681   1.6359  -4.6187   0.6908
 HG5  C21  C  CH1   0  -0.349   6.1353   0.3055   0.3382
 HG5  C26  C  CH2   0  -0.415   6.6836   1.2166   1.4376
 HG5  C25  C  CH2   0  -0.277   8.2031   1.2621   1.3943
 HG5  N5   N  NT    0  -0.408   8.6823   1.6979   0.0961
 HG5  C24  C  CH3   0  -0.517  10.1208   1.8291   0.0846
 HG5  C23  C  CH2   0  -0.279   8.2223   0.8160  -0.9597
 HG5  C22  C  CH2   0  -0.412   6.7034   0.7559  -1.0100
 HG5  H1   H  HCH3  0   0.276  -4.6637   4.9010   1.0837
 HG5  H2   H  HCH3  0   0.256  -3.0224   4.5477   1.6413
 HG5  H3   H  HCH3  0   0.256  -3.3078   5.0452  -0.0362
 HG5  H4   H  HCH1  0   0.289  -6.1342   0.6846   0.1513
 HG5  H5   H  HCH2  0   0.245  -6.0090   1.9601  -1.9808
 HG5  H6   H  HCH2  0   0.235  -4.2857   1.6863  -2.0707
 HG5  H7   H  HCH3  0   0.237  -5.5570   0.1345  -3.5331
 HG5  H8   H  HCH3  0   0.240  -4.6810  -0.7810  -2.3131
 HG5  H9   H  HCH3  0   0.224  -6.4130  -0.5247  -2.1419
 HG5  H10  H  HCH2  0   0.276  -3.5203  -1.1559   1.6381
 HG5  H11  H  HCH2  0   0.277  -5.2389  -0.8215   1.6228
 HG5  H12  H  HCR6  0   0.260  -2.5528  -2.2281  -0.5989
 HG5  H13  H  HCR6  0   0.254  -2.9556  -4.1026  -2.1527
 HG5  H14  H  HCR6  0   0.255  -5.2270  -5.0524  -2.3904
 HG5  H15  H  HCR6  0   0.254  -7.0918  -4.1267  -1.0487
 HG5  H16  H  HCR6  0   0.251  -6.6833  -2.2540   0.5031
 HG5  H17  H  HCR6  0   0.282  -1.3104   3.8436   0.0120
 HG5  H18  H  HNH1  0   0.402   0.1471  -1.1231   0.4231
 HG5  H19  H  HCR6  0   0.280   1.8564   2.1673   0.0695
 HG5  H20  H  HCR6  0   0.238   4.2934   2.3368   0.0890
 HG5  H21  H  HCR6  0   0.272   4.6050  -1.8947   0.5576
 HG5  H22  H  HCH2  0   0.225   3.3170  -3.6167  -0.2073
 HG5  H23  H  HCH2  0   0.226   3.2587  -3.4939   1.5545
 HG5  H24  H  HCH3  0   0.236   0.9731  -4.5268   1.5511
 HG5  H25  H  HCH3  0   0.235   1.0309  -4.6422  -0.2156
 HG5  H26  H  HCH3  0   0.239   2.1584  -5.5714   0.7694
 HG5  H27  H  HCH1  0   0.231   6.5162  -0.7049   0.5329
 HG5  H28  H  HCH2  0   0.218   6.2931   2.2310   1.3146
 HG5  H29  H  HCH2  0   0.235   6.3579   0.8652   2.4194
 HG5  H30  H  HCH2  0   0.233   8.5727   1.9566   2.1534
 HG5  H31  H  HCH2  0   0.183   8.6062   0.2663   1.6564
 HG5  H33  H  HCH3  0   0.188  10.6464   0.8830   0.2920
 HG5  H34  H  HCH3  0   0.231  10.4571   2.1875  -0.8895
 HG5  H35  H  HCH3  0   0.231  10.4382   2.5538   0.8364
 HG5  H36  H  HCH2  0   0.234   8.6120   1.1803  -1.9136
 HG5  H37  H  HCH2  0   0.182   8.6160  -0.2095  -0.8298
 HG5  H38  H  HCH2  0   0.234   6.3944   0.0670  -1.7998
 HG5  H39  H  HCH2  0   0.219   6.3062   1.7420  -1.2687

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
 HG5  C18  C17  single    1.510  0.020  1.510
 HG5  C25  C26  single    1.521  0.020  1.521
 HG5  C25  N5   single    1.451  0.020  1.451
 HG5  C17  O    single    1.421  0.020  1.421
 HG5  C24  N5   single    1.444  0.020  1.444
 HG5  C26  C21  single    1.529  0.020  1.529
 HG5  O    C16  single    1.350  0.020  1.350
 HG5  N5   C23  single    1.451  0.020  1.451
 HG5  C19  C16  aromatic  1.385  0.020  1.385
 HG5  C19  C20  aromatic  1.396  0.020  1.396
 HG5  C21  C20  single    1.507  0.020  1.507
 HG5  C21  C22  single    1.531  0.020  1.531
 HG5  C23  C22  single    1.521  0.020  1.521
 HG5  C16  C15  aromatic  1.412  0.020  1.412
 HG5  C20  C27  aromatic  1.386  0.020  1.386
 HG5  C7   C8   aromatic  1.387  0.020  1.387
 HG5  C7   C6   aromatic  1.390  0.020  1.390
 HG5  C15  N4   single    1.390  0.020  1.390
 HG5  C15  C28  aromatic  1.391  0.020  1.391
 HG5  C8   C9   aromatic  1.391  0.020  1.391
 HG5  C6   C5   aromatic  1.390  0.020  1.390
 HG5  C27  C28  aromatic  1.391  0.020  1.391
 HG5  C9   C10  aromatic  1.386  0.020  1.386
 HG5  N4   C14  single    1.362  0.020  1.362
 HG5  C5   C10  aromatic  1.394  0.020  1.394
 HG5  C5   C4   single    1.506  0.020  1.506
 HG5  C4   N2   single    1.454  0.020  1.454
 HG5  N3   C14  aromatic  1.337  0.020  1.337
 HG5  N3   C3   aromatic  1.317  0.020  1.317
 HG5  C14  N1   aromatic  1.322  0.020  1.322
 HG5  N2   C3   single    1.349  0.020  1.349
 HG5  N2   C11  single    1.452  0.020  1.452
 HG5  C3   C1   aromatic  1.417  0.020  1.417
 HG5  N1   C2   aromatic  1.337  0.020  1.337
 HG5  C11  C12  single    1.539  0.020  1.539
 HG5  C11  C29  single    1.520  0.020  1.520
 HG5  C1   C2   aromatic  1.373  0.020  1.373
 HG5  C1   N    single    1.402  0.020  1.402
 HG5  N    C29  single    1.358  0.020  1.358
 HG5  N    C    single    1.451  0.020  1.451
 HG5  C12  C13  single    1.519  0.020  1.519
 HG5  C29  O1   double    1.218  0.020  1.218
 HG5  C    H1   single    0.970  0.020  1.090
 HG5  C    H2   single    0.970  0.020  1.090
 HG5  C    H3   single    0.970  0.020  1.090
 HG5  C11  H4   single    0.970  0.020  1.090
 HG5  C12  H5   single    0.970  0.020  1.090
 HG5  C12  H6   single    0.970  0.020  1.090
 HG5  C13  H7   single    0.970  0.020  1.090
 HG5  C13  H8   single    0.970  0.020  1.090
 HG5  C13  H9   single    0.970  0.020  1.090
 HG5  C4   H10  single    0.970  0.020  1.090
 HG5  C4   H11  single    0.970  0.020  1.090
 HG5  C10  H12  single    0.930  0.020  1.080
 HG5  C9   H13  single    0.930  0.020  1.080
 HG5  C8   H14  single    0.930  0.020  1.080
 HG5  C7   H15  single    0.930  0.020  1.080
 HG5  C6   H16  single    0.930  0.020  1.080
 HG5  C2   H17  single    0.930  0.020  1.080
 HG5  N4   H18  single    0.860  0.020  1.020
 HG5  C28  H19  single    0.930  0.020  1.080
 HG5  C27  H20  single    0.930  0.020  1.080
 HG5  C19  H21  single    0.930  0.020  1.080
 HG5  C17  H22  single    0.970  0.020  1.090
 HG5  C17  H23  single    0.970  0.020  1.090
 HG5  C18  H24  single    0.970  0.020  1.090
 HG5  C18  H25  single    0.970  0.020  1.090
 HG5  C18  H26  single    0.970  0.020  1.090
 HG5  C21  H27  single    0.970  0.020  1.090
 HG5  C26  H28  single    0.970  0.020  1.090
 HG5  C26  H29  single    0.970  0.020  1.090
 HG5  C25  H30  single    0.970  0.020  1.090
 HG5  C25  H31  single    0.970  0.020  1.090
 HG5  C24  H33  single    0.970  0.020  1.090
 HG5  C24  H34  single    0.970  0.020  1.090
 HG5  C24  H35  single    0.970  0.020  1.090
 HG5  C23  H36  single    0.970  0.020  1.090
 HG5  C23  H37  single    0.970  0.020  1.090
 HG5  C22  H38  single    0.970  0.020  1.090
 HG5  C22  H39  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
 HG5  C11  C29  N    114.55  3.000
 HG5  N    C29  O1   123.60  3.000
 HG5  C11  C29  O1   121.73  3.000
 HG5  C1   N    C    118.44  3.000
 HG5  C    N    C29  120.68  3.000
 HG5  C1   N    C29  120.76  3.000
 HG5  H3   C    H2   108.82  3.000
 HG5  H3   C    H1   108.49  3.000
 HG5  H2   C    H1   108.93  3.000
 HG5  H3   C    N    110.95  3.000
 HG5  H2   C    N    110.31  3.000
 HG5  H1   C    N    109.30  3.000
 HG5  H4   C11  N2   107.59  3.000
 HG5  H4   C11  C12  109.16  3.000
 HG5  N2   C11  C12  114.50  3.000
 HG5  H4   C11  C29  107.32  3.000
 HG5  C12  C11  C29  107.29  3.000
 HG5  N2   C11  C29  110.75  3.000
 HG5  H6   C12  H5   106.07  3.000
 HG5  H6   C12  C13  109.74  3.000
 HG5  H5   C12  C13  109.06  3.000
 HG5  H6   C12  C11  109.36  3.000
 HG5  H5   C12  C11  107.01  3.000
 HG5  C13  C12  C11  115.18  3.000
 HG5  H9   C13  H8   107.71  3.000
 HG5  H9   C13  H7   107.75  3.000
 HG5  H8   C13  H7   107.69  3.000
 HG5  H9   C13  C12  111.59  3.000
 HG5  H8   C13  C12  112.22  3.000
 HG5  H7   C13  C12  109.70  3.000
 HG5  C3   N2   C4   121.99  3.000
 HG5  C3   N2   C11  116.84  3.000
 HG5  C4   N2   C11  121.01  3.000
 HG5  H11  C4   H10  106.67  3.000
 HG5  H11  C4   C5   109.33  3.000
 HG5  H10  C4   C5   110.19  3.000
 HG5  H11  C4   N2   107.29  3.000
 HG5  H10  C4   N2   107.41  3.000
 HG5  C5   C4   N2   115.56  3.000
 HG5  C6   C5   C10  118.96  3.000
 HG5  C10  C5   C4   120.92  3.000
 HG5  C6   C5   C4   120.11  3.000
 HG5  H12  C10  C9   120.10  3.000
 HG5  H12  C10  C5   119.45  3.000
 HG5  C9   C10  C5   120.44  3.000
 HG5  H13  C9   C8   119.96  3.000
 HG5  H13  C9   C10  119.83  3.000
 HG5  C8   C9   C10  120.22  3.000
 HG5  H14  C8   C7   120.26  3.000
 HG5  H14  C8   C9   120.06  3.000
 HG5  C7   C8   C9   119.68  3.000
 HG5  H15  C7   C6   119.88  3.000
 HG5  H15  C7   C8   120.18  3.000
 HG5  C6   C7   C8   119.94  3.000
 HG5  H16  C6   C7   119.71  3.000
 HG5  H16  C6   C5   119.55  3.000
 HG5  C7   C6   C5   120.74  3.000
 HG5  N3   C3   C1   121.12  3.000
 HG5  C1   C3   N2   118.13  3.000
 HG5  N3   C3   N2   120.72  3.000
 HG5  C2   C1   C3   115.65  3.000
 HG5  C2   C1   N    124.14  3.000
 HG5  C3   C1   N    119.84  3.000
 HG5  C14  N3   C3   117.81  3.000
 HG5  N4   C14  N1   120.90  3.000
 HG5  N1   C14  N3   125.65  3.000
 HG5  N4   C14  N3   113.44  3.000
 HG5  C2   N1   C14  116.27  3.000
 HG5  H17  C2   N1   115.72  3.000
 HG5  H17  C2   C1   121.04  3.000
 HG5  N1   C2   C1   123.21  3.000
 HG5  H18  N4   C15  115.32  3.000
 HG5  H18  N4   C14  113.09  3.000
 HG5  C15  N4   C14  131.54  3.000
 HG5  C16  C15  C28  118.04  3.000
 HG5  C28  C15  N4   125.94  3.000
 HG5  C16  C15  N4   116.02  3.000
 HG5  H19  C28  C27  119.93  3.000
 HG5  H19  C28  C15  119.30  3.000
 HG5  C27  C28  C15  120.77  3.000
 HG5  H20  C27  C20  120.26  3.000
 HG5  H20  C27  C28  118.30  3.000
 HG5  C20  C27  C28  121.44  3.000
 HG5  C21  C20  C19  119.94  3.000
 HG5  C21  C20  C27  122.06  3.000
 HG5  C19  C20  C27  117.99  3.000
 HG5  H21  C19  C16  120.16  3.000
 HG5  H21  C19  C20  118.54  3.000
 HG5  C16  C19  C20  121.30  3.000
 HG5  O    C16  C19  124.46  3.000
 HG5  C19  C16  C15  120.45  3.000
 HG5  O    C16  C15  115.09  3.000
 HG5  C17  O    C16  119.65  3.000
 HG5  H23  C17  H22  107.61  3.000
 HG5  H23  C17  C18  110.65  3.000
 HG5  H22  C17  C18  110.51  3.000
 HG5  H23  C17  O    110.08  3.000
 HG5  H22  C17  O    110.04  3.000
 HG5  C18  C17  O    107.96  3.000
 HG5  H26  C18  H25  107.89  3.000
 HG5  H26  C18  H24  107.96  3.000
 HG5  H25  C18  H24  108.70  3.000
 HG5  H26  C18  C17  109.39  3.000
 HG5  H25  C18  C17  111.30  3.000
 HG5  H24  C18  C17  111.46  3.000
 HG5  H27  C21  C22  107.36  3.000
 HG5  H27  C21  C26  107.25  3.000
 HG5  C22  C21  C26  108.95  3.000
 HG5  H27  C21  C20  107.55  3.000
 HG5  C22  C21  C20  112.37  3.000
 HG5  C26  C21  C20  113.06  3.000
 HG5  H29  C26  H28  107.03  3.000
 HG5  H29  C26  C25  109.46  3.000
 HG5  H28  C26  C25  109.01  3.000
 HG5  H29  C26  C21  110.34  3.000
 HG5  H28  C26  C21  110.09  3.000
 HG5  C25  C26  C21  110.83  3.000
 HG5  H31  C25  H30  106.51  3.000
 HG5  H31  C25  N5   111.24  3.000
 HG5  H30  C25  N5   108.59  3.000
 HG5  H31  C25  C26  109.30  3.000
 HG5  H30  C25  C26  109.70  3.000
 HG5  N5   C25  C26  111.38  3.000
 HG5  C23  N5   C24  111.42  3.000
 HG5  C23  N5   C25  111.34  3.000
 HG5  C24  N5   C25  111.30  3.000
 HG5  H35  C24  H34  107.89  3.000
 HG5  H35  C24  H33  107.57  3.000
 HG5  H34  C24  H33  107.64  3.000
 HG5  H35  C24  N5   110.15  3.000
 HG5  H34  C24  N5   110.11  3.000
 HG5  H33  C24  N5   113.30  3.000
 HG5  H37  C23  H36  106.54  3.000
 HG5  H37  C23  C22  108.83  3.000
 HG5  H36  C23  C22  109.90  3.000
 HG5  H37  C23  N5   111.43  3.000
 HG5  H36  C23  N5   108.63  3.000
 HG5  C22  C23  N5   111.39  3.000
 HG5  H39  C22  H38  107.13  3.000
 HG5  H39  C22  C23  109.56  3.000
 HG5  H38  C22  C23  109.34  3.000
 HG5  H39  C22  C21  109.80  3.000
 HG5  H38  C22  C21  110.26  3.000
 HG5  C23  C22  C21  110.68  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
 HG5  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 HG5  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 HG5  CONST_03  C7   C8   C9   C10     0.00   0.0  0
 HG5  CONST_04  C7   C6   C5   C10     0.00   0.0  0
 HG5  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 HG5  CONST_06  C6   C5   C10  C9      0.00   0.0  0
 HG5  CONST_07  N1   C14  N3   C3      0.00   0.0  0
 HG5  CONST_08  N1   C2   C1   C3      0.00   0.0  0
 HG5  CONST_09  C14  N3   C3   C1      0.00   0.0  0
 HG5  CONST_10  C14  N1   C2   C1      0.00   0.0  0
 HG5  CONST_11  C2   N1   C14  N3      0.00   0.0  0
 HG5  CONST_12  C2   C1   C3   N3      0.00   0.0  0
 HG5  CONST_13  C20  C19  C16  C15     0.00   0.0  0
 HG5  CONST_14  C20  C27  C28  C15     0.00   0.0  0
 HG5  CONST_15  C19  C16  C15  C28     0.00   0.0  0
 HG5  CONST_16  C19  C20  C27  C28     0.00   0.0  0
 HG5  CONST_17  C16  C19  C20  C27     0.00   0.0  0
 HG5  CONST_18  C16  C15  C28  C27     0.00   0.0  0
 HG5  CONST_19  C21  C20  C27  C28   180.00   0.0  0
 HG5  CONST_20  C21  C20  C19  C16   180.00   0.0  0
 HG5  CONST_21  C1   N    C29  C11     0.00   0.0  0
 HG5  CONST_22  C7   C6   C5   C4    180.00   0.0  0
 HG5  CONST_23  C9   C10  C5   C4    180.00   0.0  0
 HG5  CONST_24  N4   C14  N3   C3    180.00   0.0  0
 HG5  CONST_25  N4   C14  N1   C2    180.00   0.0  0
 HG5  CONST_26  C19  C16  C15  N4    180.00   0.0  0
 HG5  CONST_27  C27  C28  C15  N4    180.00   0.0  0
 HG5  CONST_28  O    C16  C15  C28   180.00   0.0  0
 HG5  CONST_29  O    C16  C19  C20   180.00   0.0  0
 HG5  CONST_30  C1   N    C29  O1    180.00   0.0  0
 HG5  CONST_31  C11  C29  N    C     180.00   0.0  0
 HG5  CONST_32  H17  C2   C1   N       0.00   0.0  0
 HG5  CONST_33  H15  C7   C6   C5    180.00   0.0  0
 HG5  CONST_34  H13  C9   C10  C5    180.00   0.0  0
 HG5  CONST_35  H14  C8   C9   C10   180.00   0.0  0
 HG5  CONST_36  H16  C6   C5   C10   180.00   0.0  0
 HG5  CONST_37  H12  C10  C9   C8    180.00   0.0  0
 HG5  CONST_38  H21  C19  C16  C15   180.00   0.0  0
 HG5  CONST_39  H20  C27  C28  C15   180.00   0.0  0
 HG5  CONST_40  H19  C28  C27  C20   180.00   0.0  0
 HG5  CONST_41  C    N    C29  O1      0.00   0.0  0
 HG5  Var_01    C3   C1   N    C29   -16.60  30.0  1
 HG5  Var_02    N3   C3   N2   C11  -158.23  30.0  1
 HG5  Var_03    N5   C25  C26  C21    56.89  30.0  1
 HG5  Var_04    N5   C23  C22  C21   -57.09  30.0  1
 HG5  Var_05    C23  N5   C25  C26   -58.98  30.0  1
 HG5  Var_06    C22  C23  N5   C25    59.14  30.0  1
 HG5  Var_07    C5   C4   N2   C11    79.75  30.0  1
 HG5  Var_08    C6   C5   C4   N2   -108.70  30.0  3
 HG5  Var_09    C15  N4   C14  N3   -177.40  30.0  2
 HG5  Var_10    C16  C15  N4   C14   178.25  30.0  2
 HG5  Var_11    H1   C    N    C29     5.57  30.0  3
 HG5  Var_12    H33  C24  N5   C25    61.19  30.0  3
 HG5  Var_13    C18  C17  O    C16  -177.58  30.0  1
 HG5  Var_14    H7   C13  C12  C11   175.59  30.0  3
 HG5  Var_15    H24  C18  C17  O     -60.98  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
 HG5  chir_01  C11  N2   C12  C29  positiv
 HG5  chir_02  C21  C26  C20  C22  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
 HG5  plan-1  C4   0.020
 HG5  plan-1  C5   0.020
 HG5  plan-1  C10  0.020
 HG5  plan-1  C9   0.020
 HG5  plan-1  C8   0.020
 HG5  plan-1  C7   0.020
 HG5  plan-1  C6   0.020
 HG5  plan-1  H12  0.020
 HG5  plan-1  H13  0.020
 HG5  plan-1  H14  0.020
 HG5  plan-1  H15  0.020
 HG5  plan-1  H16  0.020
 HG5  plan-2  N4   0.020
 HG5  plan-2  C15  0.020
 HG5  plan-2  C28  0.020
 HG5  plan-2  C27  0.020
 HG5  plan-2  C20  0.020
 HG5  plan-2  C19  0.020
 HG5  plan-2  C16  0.020
 HG5  plan-2  O    0.020
 HG5  plan-2  C21  0.020
 HG5  plan-2  H19  0.020
 HG5  plan-2  H20  0.020
 HG5  plan-2  H21  0.020
 HG5  plan-3  N    0.020
 HG5  plan-3  N2   0.020
 HG5  plan-3  C3   0.020
 HG5  plan-3  C1   0.020
 HG5  plan-3  N3   0.020
 HG5  plan-3  C14  0.020
 HG5  plan-3  N1   0.020
 HG5  plan-3  C2   0.020
 HG5  plan-3  N4   0.020
 HG5  plan-3  H17  0.020
 HG5  plan-4  O1   0.020
 HG5  plan-4  C29  0.020
 HG5  plan-4  N    0.020
 HG5  plan-4  C    0.020
 HG5  plan-4  C11  0.020
 HG5  plan-4  C1   0.020

