# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:18:45 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CC
#
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
 EC6  EC6  N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide  peptide  91  37  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EC6
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
 EC6  C27  C  CH2   0  -0.584   -5.8637   0.5660   0.3339
 EC6  C1   C  C     0   0.571   -4.6335   0.6226  -0.5463
 EC6  O1   O  O     0  -0.499   -4.6392   0.2314  -1.7047
 EC6  C28  C  CH2   0  -0.412   -7.1673   0.7125  -0.4387
 EC6  C29  C  CH2   0  -0.410   -8.3835   0.6620   0.4774
 EC6  C30  C  CH2   0  -0.420   -9.7021   0.7848  -0.2760
 EC6  C31  C  CH3   0  -0.663  -10.9113   0.7497   0.6485
 EC6  N1   N  NH1   0  -0.636   -3.5354   1.1196   0.0572
 EC6  C2   C  CH1   0  -0.220   -2.2389   1.1866  -0.5601
 EC6  C5   C  C     0   0.564   -1.2076   0.4940   0.3282
 EC6  O3   O  O     0  -0.483   -1.3990   0.2939   1.5173
 EC6  C3   C  CH1   0  -0.226   -1.8014   2.6350  -0.8759
 EC6  C26  C  CH3   0  -0.656   -2.7921   3.2989  -1.8238
 EC6  C4   C  CH3   0  -0.667   -1.6052   3.4786   0.3803
 EC6  C10  C  C     0   0.577    2.3190   0.3842  -0.2376
 EC6  C9   C  C     0   0.582    0.3234  -4.1680   0.4116
 EC6  N2   N  NH1   0  -0.626   -0.0766   0.1645  -0.3147
 EC6  O7   O  O     0  -0.504    1.3339  -4.6114  -0.1199
 EC6  N5   N  NT    0  -0.455   -0.6584  -4.9776   0.8677
 EC6  C24  C  CH3   0  -0.520   -0.5743  -6.4036   0.6264
 EC6  C25  C  CH3   0  -0.526   -1.9427  -4.4921   1.3285
 EC6  C6   C  CH1   0  -0.235    1.1056  -0.3592   0.3198
 EC6  C7   C  CH2   0  -0.397    1.2903  -1.8619   0.0610
 EC6  N3   N  NH1   0  -0.643    3.3872   0.3932   0.5726
 EC6  C11  C  CH1   0  -0.131    4.6837   0.9520   0.2284
 EC6  C12  C  CH2   0  -0.407    5.1614   1.8928   1.3320
 EC6  C13  C  CH1   0  -0.227    4.2429   3.0856   1.6078
 EC6  C15  C  CH3   0  -0.652    4.8158   3.9183   2.7506
 EC6  C14  C  CH3   0  -0.668    4.0251   3.9528   0.3716
 EC6  C16  C  CH1   0   0.092    5.7073  -0.1634  -0.0600
 EC6  O6   O  OH1   0  -0.667    5.9612  -0.9105   1.1143
 EC6  C17  C  CH1   0  -0.287    5.3336  -1.0670  -1.2468
 EC6  C23  C  CH3   0  -0.652    6.2944  -2.2521  -1.3422
 EC6  C18  C  CH2   0  -0.425    5.3082  -0.2922  -2.5694
 EC6  C44  C  CH3   0  -0.665    4.6059  -1.0382  -3.6964
 EC6  H10  H  HCH2  0   0.269   -5.8504  -0.3996   0.8527
 EC6  H11  H  HCH2  0   0.249   -5.8023   1.3273   1.1164
 EC6  H12  H  HCH2  0   0.220   -7.1666   1.6593  -0.9878
 EC6  H13  H  HCH2  0   0.223   -7.2433  -0.0788  -1.1878
 EC6  H14  H  HCH2  0   0.210   -8.3758  -0.2769   1.0429
 EC6  H15  H  HCH2  0   0.210   -8.3146   1.4637   1.2210
 EC6  H16  H  HCH2  0   0.212   -9.7058   1.7160  -0.8514
 EC6  H17  H  HCH2  0   0.212   -9.7764  -0.0245  -1.0090
 EC6  H18  H  HCH3  0   0.226  -11.8462   0.8270   0.0924
 EC6  H19  H  HCH3  0   0.216  -10.9426  -0.1809   1.2186
 EC6  H20  H  HCH3  0   0.216  -10.8824   1.5732   1.3641
 EC6  H9   H  HNH1  0   0.396   -3.6009   1.3711   1.0304
 EC6  H1   H  HCH1  0   0.286   -2.3023   0.6447  -1.5063
 EC6  H2   H  HCH1  0   0.233   -0.8378   2.5654  -1.3918
 EC6  H3   H  HCH3  0   0.222   -3.7567   3.4573  -1.3388
 EC6  H4   H  HCH3  0   0.236   -2.4179   4.2746  -2.1361
 EC6  H5   H  HCH3  0   0.231   -2.9601   2.7005  -2.7198
 EC6  H6   H  HCH3  0   0.233   -0.8453   3.0684   1.0461
 EC6  H7   H  HCH3  0   0.239   -1.2878   4.4861   0.1093
 EC6  H8   H  HCH3  0   0.221   -2.5338   3.5749   0.9469
 EC6  H25  H  HCH2  0   0.274   -0.8008  -2.3729   0.1063
 EC6  H26  H  HCH2  0   0.273   -0.0168  -2.4553   1.6625
 EC6  H21  H  HNH1  0   0.401    0.0026   0.3684  -1.3000
 EC6  H30  H  HCH3  0   0.253    0.4612  -6.7286   0.5951
 EC6  H31  H  HCH3  0   0.240   -1.0761  -6.9341   1.4342
 EC6  H32  H  HCH3  0   0.235   -1.0549  -6.6844  -0.3145
 EC6  H27  H  HCH3  0   0.240   -2.6621  -4.3919   0.5111
 EC6  H28  H  HCH3  0   0.251   -2.3521  -5.1962   2.0513
 EC6  H29  H  HCH3  0   0.258   -1.8570  -3.5330   1.8311
 EC6  H22  H  HCH1  0   0.281    1.0200  -0.1875   1.3952
 EC6  H23  H  HCH2  0   0.242    2.2218  -2.1838   0.5307
 EC6  H24  H  HCH2  0   0.243    1.4045  -2.0255  -1.0136
 EC6  H33  H  HNH1  0   0.400    3.2639   0.0537   1.5148
 EC6  H34  H  HCH1  0   0.264    4.5520   1.5328  -0.6833
 EC6  H35  H  HCH2  0   0.229    5.3005   1.3284   2.2590
 EC6  H36  H  HCH2  0   0.224    6.1520   2.2669   1.0502
 EC6  H37  H  HCH1  0   0.215    3.2679   2.7033   1.9297
 EC6  H38  H  HCH3  0   0.213    5.7881   4.3379   2.4802
 EC6  H39  H  HCH3  0   0.226    4.1579   4.7519   3.0025
 EC6  H40  H  HCH3  0   0.223    4.9526   3.3190   3.6526
 EC6  H41  H  HCH3  0   0.214    4.9791   4.2904  -0.0415
 EC6  H42  H  HCH3  0   0.230    3.4883   3.4245  -0.4169
 EC6  H43  H  HCH3  0   0.228    3.4405   4.8399   0.6210
 EC6  H44  H  HCH1  0   0.221    6.6554   0.3316  -0.3023
 EC6  H45  H  HOH1  0   0.437    5.2192  -1.5046   1.2700
 EC6  H46  H  HCH1  0   0.213    4.3230  -1.4618  -1.0716
 EC6  H47  H  HCH3  0   0.228    6.2552  -2.8919  -0.4622
 EC6  H48  H  HCH3  0   0.229    6.0608  -2.8801  -2.2016
 EC6  H49  H  HCH3  0   0.214    7.3241  -1.9053  -1.4593
 EC6  H50  H  HCH2  0   0.234    4.7987   0.6630  -2.4406
 EC6  H51  H  HCH2  0   0.212    6.3358  -0.0508  -2.8619
 EC6  H52  H  HCH3  0   0.229    4.5663  -0.4297  -4.6006
 EC6  H53  H  HCH3  0   0.219    5.1042  -1.9726  -3.9565
 EC6  H54  H  HCH3  0   0.217    3.5782  -1.2768  -3.4156
 EC6  O2   O  O     0  -0.479    2.2962   0.8676  -1.3590
 EC6  C8   C  CH2   0  -0.611    0.1268  -2.6757   0.6005

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
 EC6  C17  C16  single  1.538  0.020  1.538
 EC6  C17  C18  single  1.533  0.020  1.533
 EC6  C17  C23  single  1.529  0.020  1.529
 EC6  C16  O6   single  1.415  0.020  1.415
 EC6  C16  C11  single  1.541  0.020  1.541
 EC6  C18  C44  single  1.523  0.020  1.523
 EC6  C13  C12  single  1.531  0.020  1.531
 EC6  C13  C14  single  1.526  0.020  1.526
 EC6  C13  C15  single  1.526  0.020  1.526
 EC6  C12  C11  single  1.527  0.020  1.527
 EC6  C11  N3   single  1.453  0.020  1.453
 EC6  N3   C10  single  1.341  0.020  1.341
 EC6  C10  O2   double  1.221  0.020  1.221
 EC6  C10  C6   single  1.528  0.020  1.528
 EC6  O7   C9   double  1.225  0.020  1.225
 EC6  C6   C7   single  1.536  0.020  1.536
 EC6  C6   N2   single  1.440  0.020  1.440
 EC6  C7   C8   single  1.519  0.020  1.519
 EC6  C9   C8   single  1.517  0.020  1.517
 EC6  C9   N5   single  1.352  0.020  1.352
 EC6  N2   C5   single  1.342  0.020  1.342
 EC6  C25  N5   single  1.448  0.020  1.448
 EC6  O3   C5   double  1.221  0.020  1.221
 EC6  C5   C2   single  1.527  0.020  1.527
 EC6  N5   C24  single  1.449  0.020  1.449
 EC6  C26  C3   single  1.523  0.020  1.523
 EC6  C4   C3   single  1.526  0.020  1.526
 EC6  C2   C3   single  1.546  0.020  1.546
 EC6  C2   N1   single  1.438  0.020  1.438
 EC6  N1   C1   single  1.348  0.020  1.348
 EC6  O1   C1   double  1.223  0.020  1.223
 EC6  C1   C27  single  1.514  0.020  1.514
 EC6  C27  C28  single  1.522  0.020  1.522
 EC6  C28  C29  single  1.523  0.020  1.523
 EC6  C29  C30  single  1.524  0.020  1.524
 EC6  C30  C31  single  1.523  0.020  1.523
 EC6  C2   H1   single  0.970  0.020  1.090
 EC6  C3   H2   single  0.970  0.020  1.090
 EC6  C26  H3   single  0.970  0.020  1.090
 EC6  C26  H4   single  0.970  0.020  1.090
 EC6  C26  H5   single  0.970  0.020  1.090
 EC6  C4   H6   single  0.970  0.020  1.090
 EC6  C4   H7   single  0.970  0.020  1.090
 EC6  C4   H8   single  0.970  0.020  1.090
 EC6  N1   H9   single  0.860  0.020  1.020
 EC6  C27  H10  single  0.970  0.020  1.090
 EC6  C27  H11  single  0.970  0.020  1.090
 EC6  C28  H12  single  0.970  0.020  1.090
 EC6  C28  H13  single  0.970  0.020  1.090
 EC6  C29  H14  single  0.970  0.020  1.090
 EC6  C29  H15  single  0.970  0.020  1.090
 EC6  C30  H16  single  0.970  0.020  1.090
 EC6  C30  H17  single  0.970  0.020  1.090
 EC6  C31  H18  single  0.970  0.020  1.090
 EC6  C31  H19  single  0.970  0.020  1.090
 EC6  C31  H20  single  0.970  0.020  1.090
 EC6  N2   H21  single  0.860  0.020  1.020
 EC6  C6   H22  single  0.970  0.020  1.090
 EC6  C7   H23  single  0.970  0.020  1.090
 EC6  C7   H24  single  0.970  0.020  1.090
 EC6  C8   H25  single  0.970  0.020  1.090
 EC6  C8   H26  single  0.970  0.020  1.090
 EC6  C25  H27  single  0.970  0.020  1.090
 EC6  C25  H28  single  0.970  0.020  1.090
 EC6  C25  H29  single  0.970  0.020  1.090
 EC6  C24  H30  single  0.970  0.020  1.090
 EC6  C24  H31  single  0.970  0.020  1.090
 EC6  C24  H32  single  0.970  0.020  1.090
 EC6  N3   H33  single  0.860  0.020  1.020
 EC6  C11  H34  single  0.970  0.020  1.090
 EC6  C12  H35  single  0.970  0.020  1.090
 EC6  C12  H36  single  0.970  0.020  1.090
 EC6  C13  H37  single  0.970  0.020  1.090
 EC6  C15  H38  single  0.970  0.020  1.090
 EC6  C15  H39  single  0.970  0.020  1.090
 EC6  C15  H40  single  0.970  0.020  1.090
 EC6  C14  H41  single  0.970  0.020  1.090
 EC6  C14  H42  single  0.970  0.020  1.090
 EC6  C14  H43  single  0.970  0.020  1.090
 EC6  C16  H44  single  0.970  0.020  1.090
 EC6  O6   H45  single  0.850  0.020  0.980
 EC6  C17  H46  single  0.970  0.020  1.090
 EC6  C23  H47  single  0.970  0.020  1.090
 EC6  C23  H48  single  0.970  0.020  1.090
 EC6  C23  H49  single  0.970  0.020  1.090
 EC6  C18  H50  single  0.970  0.020  1.090
 EC6  C18  H51  single  0.970  0.020  1.090
 EC6  C44  H52  single  0.970  0.020  1.090
 EC6  C44  H53  single  0.970  0.020  1.090
 EC6  C44  H54  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
 EC6  H11  C27  H10  105.89  3.000
 EC6  H11  C27  C28  110.13  3.000
 EC6  H10  C27  C28  109.60  3.000
 EC6  H11  C27  C1   110.15  3.000
 EC6  H10  C27  C1   107.35  3.000
 EC6  C28  C27  C1   113.40  3.000
 EC6  N1   C1   O1   123.09  3.000
 EC6  O1   C1   C27  122.35  3.000
 EC6  N1   C1   C27  114.55  3.000
 EC6  H13  C28  H12  106.42  3.000
 EC6  H13  C28  C29  109.44  3.000
 EC6  H12  C28  C29  109.33  3.000
 EC6  H13  C28  C27  109.75  3.000
 EC6  H12  C28  C27  109.71  3.000
 EC6  C29  C28  C27  112.04  3.000
 EC6  H15  C29  H14  106.03  3.000
 EC6  H15  C29  C30  109.33  3.000
 EC6  H14  C29  C30  109.28  3.000
 EC6  H15  C29  C28  109.49  3.000
 EC6  H14  C29  C28  109.45  3.000
 EC6  C30  C29  C28  113.01  3.000
 EC6  H17  C30  H16  106.07  3.000
 EC6  H17  C30  C31  109.62  3.000
 EC6  H16  C30  C31  109.64  3.000
 EC6  H17  C30  C29  109.29  3.000
 EC6  H16  C30  C29  109.36  3.000
 EC6  C31  C30  C29  112.66  3.000
 EC6  H20  C31  H19  107.55  3.000
 EC6  H20  C31  H18  107.68  3.000
 EC6  H19  C31  H18  107.58  3.000
 EC6  H20  C31  C30  111.09  3.000
 EC6  H19  C31  C30  111.07  3.000
 EC6  H18  C31  C30  111.69  3.000
 EC6  H9   N1   C2   117.51  3.000
 EC6  H9   N1   C1   118.14  3.000
 EC6  C2   N1   C1   124.03  3.000
 EC6  H1   C2   C3   107.72  3.000
 EC6  H1   C2   C5   108.54  3.000
 EC6  C3   C2   C5   110.65  3.000
 EC6  H1   C2   N1   107.25  3.000
 EC6  C3   C2   N1   112.75  3.000
 EC6  C5   C2   N1   109.76  3.000
 EC6  N2   C5   O3   123.95  3.000
 EC6  O3   C5   C2   122.34  3.000
 EC6  N2   C5   C2   113.69  3.000
 EC6  H2   C3   C4   108.05  3.000
 EC6  H2   C3   C26  107.87  3.000
 EC6  C4   C3   C26  110.79  3.000
 EC6  H2   C3   C2   106.60  3.000
 EC6  C4   C3   C2   112.72  3.000
 EC6  C26  C3   C2   110.57  3.000
 EC6  H5   C26  H4   107.97  3.000
 EC6  H5   C26  H3   107.98  3.000
 EC6  H4   C26  H3   107.50  3.000
 EC6  H5   C26  C3   111.86  3.000
 EC6  H4   C26  C3   110.17  3.000
 EC6  H3   C26  C3   111.20  3.000
 EC6  H8   C4   H7   107.16  3.000
 EC6  H8   C4   H6   108.00  3.000
 EC6  H7   C4   H6   107.25  3.000
 EC6  H8   C4   C3   111.50  3.000
 EC6  H7   C4   C3   110.09  3.000
 EC6  H6   C4   C3   112.60  3.000
 EC6  N3   C10  O2   124.55  3.000
 EC6  O2   C10  C6   120.83  3.000
 EC6  N3   C10  C6   114.54  3.000
 EC6  N5   C9   O7   121.92  3.000
 EC6  N5   C9   C8   116.94  3.000
 EC6  O7   C9   C8   121.14  3.000
 EC6  H21  N2   C6   116.04  3.000
 EC6  H21  N2   C5   118.96  3.000
 EC6  C6   N2   C5   124.75  3.000
 EC6  C25  N5   C24  115.75  3.000
 EC6  C24  N5   C9   119.42  3.000
 EC6  C25  N5   C9   123.41  3.000
 EC6  H32  C24  H31  108.11  3.000
 EC6  H32  C24  H30  108.51  3.000
 EC6  H31  C24  H30  108.36  3.000
 EC6  H32  C24  N5   111.76  3.000
 EC6  H31  C24  N5   109.22  3.000
 EC6  H30  C24  N5   110.78  3.000
 EC6  H29  C25  H28  107.07  3.000
 EC6  H29  C25  H27  108.48  3.000
 EC6  H28  C25  H27  107.94  3.000
 EC6  H29  C25  N5   111.91  3.000
 EC6  H28  C25  N5   109.14  3.000
 EC6  H27  C25  N5   112.11  3.000
 EC6  H22  C6   C7   109.21  3.000
 EC6  H22  C6   N2   108.19  3.000
 EC6  C7   C6   N2   112.34  3.000
 EC6  H22  C6   C10  110.17  3.000
 EC6  N2   C6   C10  108.31  3.000
 EC6  C7   C6   C10  108.60  3.000
 EC6  H24  C7   H23  106.84  3.000
 EC6  H24  C7   C6   108.94  3.000
 EC6  H23  C7   C6   108.58  3.000
 EC6  H24  C7   C8   110.43  3.000
 EC6  H23  C7   C8   110.05  3.000
 EC6  C6   C7   C8   111.86  3.000
 EC6  H33  N3   C11  117.36  3.000
 EC6  H33  N3   C10  117.69  3.000
 EC6  C11  N3   C10  124.77  3.000
 EC6  H34  C11  C16  108.04  3.000
 EC6  H34  C11  C12  108.32  3.000
 EC6  C16  C11  C12  111.92  3.000
 EC6  H34  C11  N3   107.19  3.000
 EC6  C12  C11  N3   110.17  3.000
 EC6  C16  C11  N3   111.01  3.000
 EC6  H36  C12  H35  106.20  3.000
 EC6  H36  C12  C13  108.83  3.000
 EC6  H35  C12  C13  109.00  3.000
 EC6  H36  C12  C11  107.90  3.000
 EC6  H35  C12  C11  109.53  3.000
 EC6  C13  C12  C11  115.00  3.000
 EC6  H37  C13  C14  108.02  3.000
 EC6  H37  C13  C15  107.73  3.000
 EC6  C14  C13  C15  110.50  3.000
 EC6  H37  C13  C12  108.37  3.000
 EC6  C15  C13  C12  109.57  3.000
 EC6  C14  C13  C12  112.50  3.000
 EC6  H40  C15  H39  107.71  3.000
 EC6  H40  C15  H38  107.68  3.000
 EC6  H39  C15  H38  107.47  3.000
 EC6  H40  C15  C13  111.49  3.000
 EC6  H39  C15  C13  111.31  3.000
 EC6  H38  C15  C13  110.99  3.000
 EC6  H43  C14  H42  107.18  3.000
 EC6  H43  C14  H41  107.63  3.000
 EC6  H42  C14  H41  107.82  3.000
 EC6  H43  C14  C13  110.69  3.000
 EC6  H42  C14  C13  112.39  3.000
 EC6  H41  C14  C13  110.93  3.000
 EC6  H44  C16  C17  107.75  3.000
 EC6  H44  C16  O6   105.46  3.000
 EC6  C17  C16  O6   111.96  3.000
 EC6  H44  C16  C11  106.79  3.000
 EC6  O6   C16  C11  110.24  3.000
 EC6  C17  C16  C11  114.10  3.000
 EC6  H45  O6   C16  108.77  3.000
 EC6  H46  C17  C18  107.69  3.000
 EC6  H46  C17  C23  108.02  3.000
 EC6  C18  C17  C23  110.39  3.000
 EC6  H46  C17  C16  108.15  3.000
 EC6  C23  C17  C16  110.54  3.000
 EC6  C18  C17  C16  111.89  3.000
 EC6  H49  C23  H48  107.48  3.000
 EC6  H49  C23  H47  107.88  3.000
 EC6  H48  C23  H47  106.92  3.000
 EC6  H49  C23  C17  110.66  3.000
 EC6  H48  C23  C17  111.17  3.000
 EC6  H47  C23  C17  112.49  3.000
 EC6  H51  C18  H50  106.07  3.000
 EC6  H51  C18  C44  110.05  3.000
 EC6  H50  C18  C44  107.52  3.000
 EC6  H51  C18  C17  109.04  3.000
 EC6  H50  C18  C17  110.40  3.000
 EC6  C44  C18  C17  113.48  3.000
 EC6  H54  C44  H53  107.71  3.000
 EC6  H54  C44  H52  107.52  3.000
 EC6  H53  C44  H52  107.27  3.000
 EC6  H54  C44  C18  110.53  3.000
 EC6  H53  C44  C18  112.68  3.000
 EC6  H52  C44  C18  110.92  3.000
 EC6  H26  C8   H25  105.75  3.000
 EC6  H26  C8   C7   109.71  3.000
 EC6  H25  C8   C7   109.93  3.000
 EC6  H26  C8   C9   109.64  3.000
 EC6  H25  C8   C9   109.03  3.000
 EC6  C7   C8   C9   112.56  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
 EC6  CONST_01  C2   N1   C1   C27   180.00   0.0  0
 EC6  CONST_02  C2   N1   C1   O1      0.00   0.0  0
 EC6  CONST_03  C6   N2   C5   C2    180.00   0.0  0
 EC6  CONST_04  C6   N2   C5   O3      0.00   0.0  0
 EC6  CONST_05  C25  N5   C9   C8      0.00   0.0  0
 EC6  CONST_06  C24  N5   C9   C8    180.00   0.0  0
 EC6  CONST_07  C25  N5   C9   O7    180.00   0.0  0
 EC6  CONST_08  C24  N5   C9   O7      0.00   0.0  0
 EC6  CONST_09  C11  N3   C10  C6    180.00   0.0  0
 EC6  CONST_10  C11  N3   C10  O2      0.00   0.0  0
 EC6  CONST_11  H9   N1   C1   C27     0.00   0.0  0
 EC6  CONST_12  H21  N2   C5   C2      0.00   0.0  0
 EC6  CONST_13  H33  N3   C10  C6      0.00   0.0  0
 EC6  Var_01    C30  C29  C28  C27  -179.10  30.0  3
 EC6  Var_02    C29  C28  C27  C1   -179.56  30.0  3
 EC6  Var_03    C28  C27  C1   O1    -30.71  30.0  3
 EC6  Var_04    C31  C30  C29  C28  -179.33  30.0  3
 EC6  Var_05    C6   C7   C8   C9   -177.30  30.0  1
 EC6  Var_06    C7   C8   C9   O7      0.29  30.0  3
 EC6  Var_07    C14  C13  C12  C11   -58.15  30.0  1
 EC6  Var_08    H18  C31  C30  C29  -179.33  30.0  3
 EC6  Var_09    H3   C26  C3   C2     67.64  30.0  3
 EC6  Var_10    H6   C4   C3   C2     59.79  30.0  3
 EC6  Var_11    H27  C25  N5   C9     87.30  30.0  3
 EC6  Var_12    H30  C24  N5   C9     31.09  30.0  3
 EC6  Var_13    H41  C14  C13  C12   -55.58  30.0  3
 EC6  Var_14    H38  C15  C13  C12    63.00  30.0  3
 EC6  Var_15    H52  C44  C18  C17   177.05  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
 EC6  chir_01  C2   C5   C3   N1   positiv
 EC6  chir_02  C6   N2   C7   C10  negativ
 EC6  chir_03  C11  N3   C12  C16  negativ
 EC6  chir_04  C16  O6   C11  C17  positiv
 EC6  chir_05  C17  C16  C18  C23  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
 EC6  plan-1  C27  0.020
 EC6  plan-1  C1   0.020
 EC6  plan-1  O1   0.020
 EC6  plan-1  N1   0.020
 EC6  plan-1  C2   0.020
 EC6  plan-1  H9   0.020
 EC6  plan-2  C2   0.020
 EC6  plan-2  C5   0.020
 EC6  plan-2  O3   0.020
 EC6  plan-2  N2   0.020
 EC6  plan-2  C6   0.020
 EC6  plan-2  H21  0.020
 EC6  plan-3  C10  0.020
 EC6  plan-3  C6   0.020
 EC6  plan-3  N3   0.020
 EC6  plan-3  C11  0.020
 EC6  plan-3  H33  0.020
 EC6  plan-3  O2   0.020
 EC6  plan-4  C9   0.020
 EC6  plan-4  O7   0.020
 EC6  plan-4  N5   0.020
 EC6  plan-4  C24  0.020
 EC6  plan-4  C25  0.020
 EC6  plan-4  C8   0.020

