# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 16:09:36 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H]3CC[C@H](CC3)N(C)C
#
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
 HUZ  HUZ  (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide  ligand  70  30  .  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_HUZ
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
 HUZ  C23  C  CR16  0  -0.270  -6.9536   0.4850   1.5100
 HUZ  C24  C  CR16  0  -0.284  -7.8457   1.0516   0.5833
 HUZ  C25  C  CR16  0  -0.306  -7.3933   1.8303  -0.4642
 HUZ  N26  N  NH1   0  -0.599  -2.7483  -0.8754   0.2845
 HUZ  C21  C  CR56  0   0.011  -5.1028   1.4765   0.3550
 HUZ  C14  C  CH2   0  -0.415   5.2104   1.6500  -0.7145
 HUZ  C15  C  CH1   0  -0.168  -1.8699   0.2488   0.0620
 HUZ  C16  C  CH2   0  -0.532  -2.4923   1.5448   0.6055
 HUZ  C13  C  CH2   0  -0.433   6.6796   1.5717  -0.3141
 HUZ  C02  C  C     0   0.534  -0.5458   0.0141   0.7860
 HUZ  C04  C  CH2   0  -0.244   1.9003   0.0412   0.5280
 HUZ  C05  C  CH2   0  -0.456   2.8765   0.8029  -0.3564
 HUZ  C06  C  CH1   0  -0.230   4.3323   0.6911   0.0895
 HUZ  C07  C  CH2   0  -0.425   4.8829  -0.7301  -0.0368
 HUZ  C08  C  CH2   0  -0.442   6.3497  -0.8124   0.3740
 HUZ  C09  C  CH1   0  -0.058   7.2191   0.1486  -0.4434
 HUZ  C17  C  CR5   0  -0.012  -3.7903   1.8951  -0.0458
 HUZ  C18  C  CR15  0  -0.079  -3.9664   2.6655  -1.1618
 HUZ  C20  C  CR56  0   0.353  -6.0176   2.0353  -0.5657
 HUZ  C22  C  CR16  0  -0.362  -5.5918   0.6865   1.4036
 HUZ  C28  C  CH2   0  -0.439  -3.3458  -3.1945  -0.2368
 HUZ  C29  C  CH2   0  -0.423  -2.8762  -4.5259  -0.8089
 HUZ  C30  C  CH3   0  -0.661  -3.9500  -5.6033  -0.7494
 HUZ  N03  N  NH1   0  -0.637   0.5475   0.1912   0.0330
 HUZ  N10  N  NT    0  -0.412   8.6512   0.0898  -0.1611
 HUZ  N19  N  NR15  0  -0.685  -5.2936   2.7489  -1.4740
 HUZ  O01  O  O     0  -0.501  -0.5022  -0.2740   1.9741
 HUZ  H1   H  HCR6  0   0.245  -7.3452  -0.1208   2.3171
 HUZ  H2   H  HCR6  0   0.248  -8.9077   0.8728   0.6923
 HUZ  H3   H  HCR6  0   0.258  -8.0811   2.2644  -1.1790
 HUZ  H4   H  HNH1  0   0.356  -3.6571  -0.6496  -0.1033
 HUZ  H7   H  HCH2  0   0.208   5.1101   1.4115  -1.7804
 HUZ  H8   H  HCH1  0   0.221  -1.6680   0.4032  -1.0123
 HUZ  H9   H  HCH2  0   0.246  -2.6307   1.4378   1.6838
 HUZ  H10  H  HCH2  0   0.256  -1.7752   2.3558   0.4577
 HUZ  H11  H  HCH2  0   0.226   7.2759   2.2438  -0.9361
 HUZ  H12  H  HCH2  0   0.210   6.7853   1.9229   0.7182
 HUZ  H13  H  HCH3  0   0.231  10.0823   0.4326   1.3151
 HUZ  H14  H  HCH3  0   0.232   8.5026   1.1177   1.6634
 HUZ  H15  H  HCH3  0   0.194   8.7743  -0.6166   1.8610
 HUZ  H16  H  HCH3  0   0.228   9.0895  -1.1398  -1.7940
 HUZ  H17  H  HCH3  0   0.228  10.3712  -1.0085  -0.5928
 HUZ  H18  H  HCH3  0   0.191   8.9700  -2.0300  -0.2685
 HUZ  H19  H  HCH2  0   0.233   2.1647  -1.0193   0.5769
 HUZ  H20  H  HCH2  0   0.236   1.9460   0.4252   1.5482
 HUZ  H21  H  HCH2  0   0.221   2.7909   0.4471  -1.3902
 HUZ  H22  H  HCH2  0   0.234   2.5824   1.8574  -0.3671
 HUZ  H23  H  HCH1  0   0.211   4.3924   0.9862   1.1464
 HUZ  H24  H  HCH2  0   0.232   4.3017  -1.4300   0.5681
 HUZ  H25  H  HCH2  0   0.208   4.7719  -1.0595  -1.0775
 HUZ  H26  H  HCH2  0   0.212   6.4340  -0.5680   1.4387
 HUZ  H27  H  HCH2  0   0.229   6.7047  -1.8406   0.2597
 HUZ  H28  H  HCH1  0   0.212   7.1143  -0.1342  -1.4993
 HUZ  H29  H  HCR5  0   0.281  -3.2299   3.1762  -1.7629
 HUZ  H30  H  HCR6  0   0.241  -4.9119   0.2322   2.1141
 HUZ  H33  H  HCH2  0   0.217  -3.6442  -3.3257   0.8079
 HUZ  H34  H  HCH2  0   0.213  -4.2407  -2.8634  -0.7762
 HUZ  H35  H  HCH2  0   0.214  -2.5596  -4.3853  -1.8468
 HUZ  H36  H  HCH2  0   0.215  -1.9883  -4.8601  -0.2638
 HUZ  H37  H  HCH3  0   0.227  -3.5997  -6.5414  -1.1809
 HUZ  H38  H  HCH3  0   0.217  -4.2521  -5.8060   0.2795
 HUZ  H39  H  HCH3  0   0.217  -4.8423  -5.2997  -1.3002
 HUZ  H40  H  HNH1  0   0.397   0.4277   0.3528  -0.9544
 HUZ  H42  H  HNR5  0   0.408  -5.6720   3.2661  -2.2495
 HUZ  C27  C  CH2   0  -0.258  -2.2818  -2.1119  -0.3174
 HUZ  H6   H  HCH2  0   0.226   4.8507   2.6754  -0.5920
 HUZ  C12  C  CH3   0  -0.532   9.0081   0.2545   1.2313
 HUZ  C11  C  CH3   0  -0.521   9.2893  -1.0793  -0.7227
 HUZ  H31  H  HCH2  0   0.188  -1.9793  -1.9766  -1.3689
 HUZ  H32  H  HCH2  0   0.217  -1.3887  -2.4529   0.2164

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
 HUZ  C16  C17  single    1.494  0.020  1.494
 HUZ  C16  C15  single    1.537  0.020  1.537
 HUZ  C18  C17  aromatic  1.368  0.020  1.368
 HUZ  C18  N19  aromatic  1.366  0.020  1.366
 HUZ  O01  C02  double    1.223  0.020  1.223
 HUZ  C27  N26  single    1.452  0.020  1.452
 HUZ  C27  C28  single    1.520  0.020  1.520
 HUZ  C17  C21  aromatic  1.435  0.020  1.435
 HUZ  N26  C15  single    1.444  0.020  1.444
 HUZ  N19  C20  aromatic  1.363  0.020  1.363
 HUZ  C29  C28  single    1.523  0.020  1.523
 HUZ  C29  C30  single    1.522  0.020  1.522
 HUZ  C15  C02  single    1.527  0.020  1.527
 HUZ  C02  N03  single    1.339  0.020  1.339
 HUZ  C21  C20  aromatic  1.413  0.020  1.413
 HUZ  C21  C22  aromatic  1.401  0.020  1.401
 HUZ  C14  C13  single    1.525  0.020  1.525
 HUZ  C14  C06  single    1.529  0.020  1.529
 HUZ  C20  C25  aromatic  1.395  0.020  1.395
 HUZ  C05  C06  single    1.527  0.020  1.527
 HUZ  C05  C04  single    1.522  0.020  1.522
 HUZ  C22  C23  aromatic  1.381  0.020  1.381
 HUZ  C13  C09  single    1.527  0.020  1.527
 HUZ  N03  C04  single    1.448  0.020  1.448
 HUZ  C06  C07  single    1.529  0.020  1.529
 HUZ  C25  C24  aromatic  1.381  0.020  1.381
 HUZ  C23  C24  aromatic  1.406  0.020  1.406
 HUZ  C11  N10  single    1.445  0.020  1.445
 HUZ  C09  N10  single    1.461  0.020  1.461
 HUZ  C09  C08  single    1.532  0.020  1.532
 HUZ  C07  C08  single    1.525  0.020  1.525
 HUZ  N10  C12  single    1.447  0.020  1.447
 HUZ  C23  H1   single    0.930  0.020  1.080
 HUZ  C24  H2   single    0.930  0.020  1.080
 HUZ  C25  H3   single    0.930  0.020  1.080
 HUZ  N26  H4   single    0.890  0.020  1.040
 HUZ  C14  H6   single    0.970  0.020  1.090
 HUZ  C14  H7   single    0.970  0.020  1.090
 HUZ  C15  H8   single    0.970  0.020  1.090
 HUZ  C16  H9   single    0.970  0.020  1.090
 HUZ  C16  H10  single    0.970  0.020  1.090
 HUZ  C13  H11  single    0.970  0.020  1.090
 HUZ  C13  H12  single    0.970  0.020  1.090
 HUZ  C12  H13  single    0.970  0.020  1.090
 HUZ  C12  H14  single    0.970  0.020  1.090
 HUZ  C12  H15  single    0.970  0.020  1.090
 HUZ  C11  H16  single    0.970  0.020  1.090
 HUZ  C11  H17  single    0.970  0.020  1.090
 HUZ  C11  H18  single    0.970  0.020  1.090
 HUZ  C04  H19  single    0.970  0.020  1.090
 HUZ  C04  H20  single    0.970  0.020  1.090
 HUZ  C05  H21  single    0.970  0.020  1.090
 HUZ  C05  H22  single    0.970  0.020  1.090
 HUZ  C06  H23  single    0.970  0.020  1.090
 HUZ  C07  H24  single    0.970  0.020  1.090
 HUZ  C07  H25  single    0.970  0.020  1.090
 HUZ  C08  H26  single    0.970  0.020  1.090
 HUZ  C08  H27  single    0.970  0.020  1.090
 HUZ  C09  H28  single    0.970  0.020  1.090
 HUZ  C18  H29  single    0.930  0.020  1.080
 HUZ  C22  H30  single    0.930  0.020  1.080
 HUZ  C27  H31  single    0.970  0.020  1.090
 HUZ  C27  H32  single    0.970  0.020  1.090
 HUZ  C28  H33  single    0.970  0.020  1.090
 HUZ  C28  H34  single    0.970  0.020  1.090
 HUZ  C29  H35  single    0.970  0.020  1.090
 HUZ  C29  H36  single    0.970  0.020  1.090
 HUZ  C30  H37  single    0.970  0.020  1.090
 HUZ  C30  H38  single    0.970  0.020  1.090
 HUZ  C30  H39  single    0.970  0.020  1.090
 HUZ  N03  H40  single    0.860  0.020  1.020
 HUZ  N19  H42  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
 HUZ  H1   C23  C22  119.73  3.000
 HUZ  H1   C23  C24  119.18  3.000
 HUZ  C22  C23  C24  121.09  3.000
 HUZ  H2   C24  C25  119.39  3.000
 HUZ  H2   C24  C23  119.33  3.000
 HUZ  C25  C24  C23  121.29  3.000
 HUZ  H3   C25  C20  121.30  3.000
 HUZ  H3   C25  C24  121.24  3.000
 HUZ  C20  C25  C24  117.46  3.000
 HUZ  H4   N26  C27  108.61  3.000
 HUZ  H4   N26  C15  108.25  3.000
 HUZ  C27  N26  C15  113.80  3.000
 HUZ  C22  C21  C20  118.99  3.000
 HUZ  C22  C21  C17  133.86  3.000
 HUZ  C20  C21  C17  107.15  3.000
 HUZ  H7   C14  H6   106.42  3.000
 HUZ  H7   C14  C06  108.79  3.000
 HUZ  H6   C14  C06  109.90  3.000
 HUZ  H7   C14  C13  109.40  3.000
 HUZ  H6   C14  C13  109.62  3.000
 HUZ  C06  C14  C13  112.53  3.000
 HUZ  H8   C15  C02  108.92  3.000
 HUZ  H8   C15  C16  107.47  3.000
 HUZ  C02  C15  C16  108.24  3.000
 HUZ  H8   C15  N26  111.72  3.000
 HUZ  C02  C15  N26  109.55  3.000
 HUZ  C16  C15  N26  110.83  3.000
 HUZ  H10  C16  H9   106.82  3.000
 HUZ  H10  C16  C17  109.71  3.000
 HUZ  H9   C16  C17  110.07  3.000
 HUZ  H10  C16  C15  108.20  3.000
 HUZ  H9   C16  C15  108.53  3.000
 HUZ  C17  C16  C15  113.30  3.000
 HUZ  H12  C13  H11  106.65  3.000
 HUZ  H12  C13  C09  110.14  3.000
 HUZ  H11  C13  C09  109.40  3.000
 HUZ  H12  C13  C14  108.90  3.000
 HUZ  H11  C13  C14  110.16  3.000
 HUZ  C09  C13  C14  111.47  3.000
 HUZ  O01  C02  N03  123.24  3.000
 HUZ  N03  C02  C15  114.89  3.000
 HUZ  O01  C02  C15  121.84  3.000
 HUZ  H20  C04  H19  106.81  3.000
 HUZ  H20  C04  N03  108.79  3.000
 HUZ  H19  C04  N03  109.97  3.000
 HUZ  H20  C04  C05  109.90  3.000
 HUZ  H19  C04  C05  110.87  3.000
 HUZ  N03  C04  C05  110.41  3.000
 HUZ  H22  C05  H21  106.40  3.000
 HUZ  H22  C05  C06  109.24  3.000
 HUZ  H21  C05  C06  109.02  3.000
 HUZ  H22  C05  C04  108.40  3.000
 HUZ  H21  C05  C04  109.60  3.000
 HUZ  C06  C05  C04  113.91  3.000
 HUZ  H23  C06  C07  108.01  3.000
 HUZ  H23  C06  C05  108.26  3.000
 HUZ  C07  C06  C05  112.78  3.000
 HUZ  H23  C06  C14  107.82  3.000
 HUZ  C07  C06  C14  109.43  3.000
 HUZ  C05  C06  C14  110.38  3.000
 HUZ  H25  C07  H24  106.20  3.000
 HUZ  H25  C07  C08  109.66  3.000
 HUZ  H24  C07  C08  109.14  3.000
 HUZ  H25  C07  C06  108.72  3.000
 HUZ  H24  C07  C06  110.98  3.000
 HUZ  C08  C07  C06  111.97  3.000
 HUZ  H27  C08  H26  106.64  3.000
 HUZ  H27  C08  C09  110.47  3.000
 HUZ  H26  C08  C09  109.56  3.000
 HUZ  H27  C08  C07  109.56  3.000
 HUZ  H26  C08  C07  108.88  3.000
 HUZ  C09  C08  C07  111.60  3.000
 HUZ  H28  C09  N10  105.60  3.000
 HUZ  H28  C09  C08  107.29  3.000
 HUZ  N10  C09  C08  115.34  3.000
 HUZ  H28  C09  C13  106.72  3.000
 HUZ  C08  C09  C13  109.81  3.000
 HUZ  N10  C09  C13  111.56  3.000
 HUZ  C18  C17  C16  126.85  3.000
 HUZ  C18  C17  C21  105.94  3.000
 HUZ  C16  C17  C21  127.20  3.000
 HUZ  H29  C18  N19  120.46  3.000
 HUZ  H29  C18  C17  129.29  3.000
 HUZ  N19  C18  C17  110.24  3.000
 HUZ  N19  C20  C21  107.29  3.000
 HUZ  C21  C20  C25  122.21  3.000
 HUZ  N19  C20  C25  130.50  3.000
 HUZ  H30  C22  C21  120.56  3.000
 HUZ  H30  C22  C23  120.48  3.000
 HUZ  C21  C22  C23  118.96  3.000
 HUZ  H34  C28  H33  106.46  3.000
 HUZ  H34  C28  C29  109.32  3.000
 HUZ  H33  C28  C29  109.74  3.000
 HUZ  H34  C28  C27  109.29  3.000
 HUZ  H33  C28  C27  109.08  3.000
 HUZ  C29  C28  C27  112.76  3.000
 HUZ  H36  C29  H35  106.08  3.000
 HUZ  H36  C29  C30  109.68  3.000
 HUZ  H35  C29  C30  109.40  3.000
 HUZ  H36  C29  C28  109.27  3.000
 HUZ  H35  C29  C28  109.46  3.000
 HUZ  C30  C29  C28  112.74  3.000
 HUZ  H39  C30  H38  107.52  3.000
 HUZ  H39  C30  H37  107.59  3.000
 HUZ  H38  C30  H37  107.59  3.000
 HUZ  H39  C30  C29  111.10  3.000
 HUZ  H38  C30  C29  111.32  3.000
 HUZ  H37  C30  C29  111.52  3.000
 HUZ  H40  N03  C04  117.55  3.000
 HUZ  H40  N03  C02  118.37  3.000
 HUZ  C04  N03  C02  123.82  3.000
 HUZ  C09  N10  C11  112.97  3.000
 HUZ  C09  N10  C12  115.04  3.000
 HUZ  C11  N10  C12  110.92  3.000
 HUZ  H42  N19  C20  125.65  3.000
 HUZ  H42  N19  C18  124.96  3.000
 HUZ  C20  N19  C18  109.38  3.000
 HUZ  H32  C27  H31  106.23  3.000
 HUZ  H32  C27  C28  108.86  3.000
 HUZ  H31  C27  C28  109.27  3.000
 HUZ  H32  C27  N26  108.97  3.000
 HUZ  H31  C27  N26  112.27  3.000
 HUZ  C28  C27  N26  111.07  3.000
 HUZ  H15  C12  H14  107.56  3.000
 HUZ  H15  C12  H13  107.12  3.000
 HUZ  H14  C12  H13  107.26  3.000
 HUZ  H15  C12  N10  114.10  3.000
 HUZ  H14  C12  N10  110.94  3.000
 HUZ  H13  C12  N10  109.58  3.000
 HUZ  H18  C11  H17  107.11  3.000
 HUZ  H18  C11  H16  107.70  3.000
 HUZ  H17  C11  H16  107.56  3.000
 HUZ  H18  C11  N10  114.21  3.000
 HUZ  H17  C11  N10  109.80  3.000
 HUZ  H16  C11  N10  110.21  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
 HUZ  CONST_01  C17  C21  C22  C23   180.00   0.0  0
 HUZ  CONST_02  C20  C21  C22  C23     0.00   0.0  0
 HUZ  CONST_03  C20  C25  C24  C23     0.00   0.0  0
 HUZ  CONST_04  N19  C20  C25  C24   180.00   0.0  0
 HUZ  CONST_05  C21  C20  C25  C24     0.00   0.0  0
 HUZ  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 HUZ  CONST_07  C18  N19  C20  C25   180.00   0.0  0
 HUZ  CONST_08  C17  C21  C20  C25   180.00   0.0  0
 HUZ  CONST_09  C22  C21  C20  C25     0.00   0.0  0
 HUZ  CONST_10  C22  C23  C24  C25     0.00   0.0  0
 HUZ  CONST_11  N19  C18  C17  C21     0.00   0.0  0
 HUZ  CONST_12  C18  N19  C20  C21     0.00   0.0  0
 HUZ  CONST_13  C20  N19  C18  C17     0.00   0.0  0
 HUZ  CONST_14  N19  C20  C21  C17     0.00   0.0  0
 HUZ  CONST_15  C20  C21  C17  C18     0.00   0.0  0
 HUZ  CONST_16  C22  C21  C17  C18   180.00   0.0  0
 HUZ  CONST_17  N19  C20  C21  C22   180.00   0.0  0
 HUZ  CONST_18  N19  C18  C17  C16   180.00   0.0  0
 HUZ  CONST_19  C20  C21  C17  C16   180.00   0.0  0
 HUZ  CONST_20  C22  C21  C17  C16     0.00   0.0  0
 HUZ  CONST_21  H3   C25  C24  C23   180.00   0.0  0
 HUZ  CONST_22  H30  C22  C23  C24   180.00   0.0  0
 HUZ  CONST_23  H42  N19  C20  C25     0.00   0.0  0
 HUZ  CONST_24  H1   C23  C24  C25   180.00   0.0  0
 HUZ  CONST_25  H29  C18  C17  C21   180.00   0.0  0
 HUZ  CONST_26  H2   C24  C25  C20   180.00   0.0  0
 HUZ  CONST_27  C04  N03  C02  C15   180.00   0.0  0
 HUZ  CONST_28  O01  C02  N03  C04     0.00   0.0  0
 HUZ  CONST_29  H40  N03  C02  C15     0.00   0.0  0
 HUZ  Var_01    C09  C13  C14  C06    56.28  30.0  1
 HUZ  Var_02    C09  C08  C07  C06   -56.79  30.0  1
 HUZ  Var_03    C15  C16  C17  C21    88.75  30.0  2
 HUZ  Var_04    N03  C04  C05  C06  -179.63  30.0  3
 HUZ  Var_05    H16  C11  N10  C09    54.51  30.0  3
 HUZ  Var_06    H13  C12  N10  C09  -166.69  30.0  3
 HUZ  Var_07    C29  C28  C27  N26  -177.75  30.0  3
 HUZ  Var_08    C28  C27  N26  C15  -171.06  30.0  1
 HUZ  Var_09    C05  C04  N03  C02  -158.13  30.0  3
 HUZ  Var_10    C30  C29  C28  C27  -179.03  30.0  1
 HUZ  Var_11    H37  C30  C29  C28   178.91  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
 HUZ  chir_01  C15  C16  N26  C02  positiv
 HUZ  chir_02  C06  C14  C05  C07  negativ
 HUZ  chir_03  C09  N10  C08  C13  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
 HUZ  plan-1  C23  0.020
 HUZ  plan-1  C24  0.020
 HUZ  plan-1  C25  0.020
 HUZ  plan-1  C21  0.020
 HUZ  plan-1  C16  0.020
 HUZ  plan-1  C17  0.020
 HUZ  plan-1  C18  0.020
 HUZ  plan-1  C20  0.020
 HUZ  plan-1  C22  0.020
 HUZ  plan-1  N19  0.020
 HUZ  plan-1  H1   0.020
 HUZ  plan-1  H2   0.020
 HUZ  plan-1  H3   0.020
 HUZ  plan-1  H29  0.020
 HUZ  plan-1  H30  0.020
 HUZ  plan-1  H42  0.020
 HUZ  plan-2  C15  0.020
 HUZ  plan-2  C02  0.020
 HUZ  plan-2  C04  0.020
 HUZ  plan-2  N03  0.020
 HUZ  plan-2  O01  0.020
 HUZ  plan-2  H40  0.020

