# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 04:08:21 2021
#   Inital geometry file: a 222 line input string
#   Ligand name: 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2
#
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
 O7N  O7N  1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine  ligand  95  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O7N
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
 O7N  O3   O  O     0  -0.522  10.9968  -16.4021   2.8519
 O7N  C4   C  CH2   0  -0.433   3.9210  -14.6860   7.0013
 O7N  C5   C  CH2   0  -0.301   2.7372  -15.4164   6.3790
 O7N  C6   C  C     0   0.595   2.2887  -14.9809   3.9879
 O7N  N1   N  NH2   0  -0.839   9.7356  -10.8361   7.0841
 O7N  C7   C  CH1   0  -0.250   1.7012  -13.9267   3.0444
 O7N  C8   C  CH2   0  -0.444   1.2638  -14.5126   1.7071
 O7N  N2   N  NH1   0  -0.678   8.3754  -12.6703   6.7541
 O7N  C9   C  CH2   0  -0.430   0.7485  -13.4659   0.7219
 O7N  C10  C  CH2   0  -0.436  -0.4954  -12.7140   1.1794
 O7N  C11  C  CH2   0  -0.267  -0.9490  -11.6818   0.1584
 O7N  C12  C  C     0   0.566   2.6592  -11.6875   3.4249
 O7N  N3   N  NH1   0  -0.628   2.1354  -14.6833   5.2864
 O7N  C13  C  CH1   0  -0.196   3.6709  -10.6611   2.9096
 O7N  C14  C  CH2   0  -0.440   2.9261   -9.4236   2.4015
 O7N  C15  C  CH2   0  -0.429   3.8713   -8.3078   1.9669
 O7N  N4   N  NH2   0  -0.801  -2.1555  -11.0000   0.6042
 O7N  N    N  N     0  -0.700   9.7645  -12.0178   5.0421
 O7N  C    C  C     0   0.596   9.3343  -11.8365   6.2376
 O7N  O    O  O     0  -0.491   2.8642  -15.9748   3.5722
 O7N  C1   C  CH1   0  -0.164   7.4364  -13.3706   5.8984
 O7N  C16  C  CH2   0  -0.435   3.1649   -6.9816   1.7016
 O7N  C17  C  CH2   0  -0.275   2.1826   -7.0207   0.5393
 O7N  C18  C  C     0   0.572   5.8680  -11.4589   2.1140
 O7N  C19  C  CH2   0  -0.698   6.5715  -12.0717   0.9149
 O7N  C2   C  CH2   0  -0.467   6.2585  -13.8160   6.7743
 O7N  C20  C  CR6   0   0.173   8.0587  -11.8757   0.9365
 O7N  C21  C  CR16  0  -0.320   8.6282  -10.7728   0.3064
 O7N  C22  C  CR16  0  -0.231  10.0034  -10.5926   0.3235
 O7N  C23  C  CR16  0  -0.327  10.8180  -11.5159   0.9638
 O7N  C24  C  CR6   0   0.109  10.2663  -12.6278   1.5925
 O7N  C25  C  CR16  0  -0.333   8.8847  -12.7888   1.5818
 O7N  C26  C  CH2   0  -0.336  11.1779  -13.6517   2.2253
 O7N  C27  C  C     0   0.507  10.5687  -15.5542   3.6293
 O7N  C28  C  CH2   0  -0.400   9.9727  -16.0129   4.9587
 O7N  C29  C  C     0   0.554   8.0619  -14.5514   5.1719
 O7N  C3   C  CH2   0  -0.417   5.0959  -14.4829   6.0520
 O7N  N5   N  NH1   0  -0.629   2.6942  -12.8924   2.8390
 O7N  N6   N  NH2   0  -0.801   1.6054   -5.7026   0.3087
 O7N  N7   N  NH1   0  -0.672   4.5545  -11.1926   1.9012
 O7N  N8   N  NH1   0  -0.661  10.6271  -14.2370   3.4219
 O7N  N9   N  NH1   0  -0.631   9.2130  -15.0296   5.6747
 O7N  O2   O  O     0  -0.441   6.4185  -11.2753   3.1807
 O7N  H1   H  HCH2  0   0.228   4.2470  -15.2642   7.8716
 O7N  H2   H  HCH2  0   0.222   3.5852  -13.7186   7.3900
 O7N  H3   H  HCH2  0   0.252   1.9732  -15.5887   7.1398
 O7N  H4   H  HCH2  0   0.244   3.0452  -16.3925   6.0064
 O7N  H5   H  HNH2  0   0.390   9.5207  -10.9304   8.0641
 O7N  H6   H  HNH2  0   0.392  10.6574  -10.4636   6.9243
 O7N  H7   H  HCH1  0   0.281   0.8459  -13.4608   3.5362
 O7N  H8   H  HCH2  0   0.244   0.4874  -15.2589   1.8953
 O7N  H9   H  HCH2  0   0.242   2.1024  -15.0488   1.2560
 O7N  H10  H  HNH1  0   0.392   8.0046  -12.4078   7.6537
 O7N  H11  H  HCH2  0   0.233   0.5336  -13.9700  -0.2243
 O7N  H12  H  HCH2  0   0.209   1.5441  -12.7475   0.4999
 O7N  H13  H  HCH2  0   0.218  -0.3171  -12.2042   2.1307
 O7N  H14  H  HCH2  0   0.216  -1.3052  -13.4310   1.3575
 O7N  H15  H  HCH2  0   0.189  -1.0561  -12.1708  -0.8211
 O7N  H16  H  HCH2  0   0.207  -0.1609  -10.9322   0.0385
 O7N  H17  H  HNH1  0   0.395   1.6748  -13.8165   5.5184
 O7N  H18  H  HCH1  0   0.290   4.2839  -10.3698   3.7653
 O7N  H19  H  HCH2  0   0.249   2.2837   -9.0614   3.2056
 O7N  H20  H  HCH2  0   0.230   2.2632   -9.7116   1.5786
 O7N  H21  H  HCH2  0   0.219   4.4233   -8.6092   1.0723
 O7N  H22  H  HCH2  0   0.231   4.6209   -8.1588   2.7501
 O7N  H23  H  HNH2  0   0.345  -2.4084  -10.2871  -0.0681
 O7N  H24  H  HNH2  0   0.337  -2.9274  -11.6556   0.6065
 O7N  H26  H  H     0   0.326  10.4465  -11.3148   4.7850
 O7N  H27  H  HCH1  0   0.300   7.0689  -12.7120   5.1050
 O7N  H28  H  HCH2  0   0.225   3.9142   -6.2126   1.4946
 O7N  H29  H  HCH2  0   0.213   2.6411   -6.6636   2.6100
 O7N  H30  H  HCH2  0   0.192   1.4240   -7.7948   0.7191
 O7N  H31  H  HCH2  0   0.211   2.7173   -7.3212  -0.3665
 O7N  H32  H  HCH2  0   0.280   6.1452  -11.6819  -0.0127
 O7N  H33  H  HCH2  0   0.298   6.3313  -13.1398   0.9283
 O7N  H34  H  HCH2  0   0.236   6.6309  -14.4743   7.5662
 O7N  H35  H  HCH2  0   0.240   5.8814  -12.9177   7.2756
 O7N  H36  H  HCR6  0   0.244   7.9959  -10.0531  -0.2008
 O7N  H37  H  HCR6  0   0.250  10.4426   -9.7304  -0.1617
 O7N  H38  H  HCR6  0   0.245  11.8920  -11.3695   0.9735
 O7N  H39  H  HCR6  0   0.251   8.4405  -13.6362   2.0895
 O7N  H40  H  HCH2  0   0.260  11.3809  -14.4509   1.5107
 O7N  H41  H  HCH2  0   0.248  12.1425  -13.1834   2.4447
 O7N  H42  H  HCH2  0   0.265   9.3704  -16.8988   4.7535
 O7N  H43  H  HCH2  0   0.286  10.7989  -16.3364   5.5936
 O7N  H44  H  HCH2  0   0.221   4.7913  -13.8679   5.2001
 O7N  H45  H  HCH2  0   0.227   5.3981  -15.4465   5.6394
 O7N  H46  H  HNH1  0   0.400   3.4174  -13.0699   2.1592
 O7N  H47  H  HNH2  0   0.345   0.9990   -5.7390  -0.5009
 O7N  H48  H  HNH2  0   0.337   1.0001   -5.4662   1.0859
 O7N  H50  H  HNH1  0   0.406   4.2145  -11.2238   0.9514
 O7N  H51  H  HNH1  0   0.455  10.2372  -13.5684   4.1022
 O7N  H52  H  HNH1  0   0.407   9.6386  -14.5411   6.4458
 O7N  O1   O  O     0  -0.493   1.8586  -11.3809   4.2968
 O7N  O4   O  O     0  -0.485   7.5260  -15.0429   4.1899

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
 O7N  N6   C17  single    1.457  0.020  1.457
 O7N  C17  C16  single    1.522  0.020  1.522
 O7N  C11  N4   single    1.456  0.020  1.456
 O7N  C11  C10  single    1.521  0.020  1.521
 O7N  C9   C10  single    1.524  0.020  1.524
 O7N  C9   C8   single    1.527  0.020  1.527
 O7N  C19  C20  single    1.500  0.020  1.500
 O7N  C19  C18  single    1.519  0.020  1.519
 O7N  C21  C22  aromatic  1.387  0.020  1.387
 O7N  C21  C20  single    1.392  0.020  1.392
 O7N  C22  C23  aromatic  1.388  0.020  1.388
 O7N  C20  C25  aromatic  1.390  0.020  1.390
 O7N  C16  C15  single    1.526  0.020  1.526
 O7N  C25  C24  aromatic  1.391  0.020  1.391
 O7N  C23  C24  single    1.391  0.020  1.391
 O7N  C24  C26  single    1.510  0.020  1.510
 O7N  C15  C14  single    1.526  0.020  1.526
 O7N  C8   C7   single    1.524  0.020  1.524
 O7N  N7   C18  single    1.357  0.020  1.357
 O7N  N7   C13  single    1.442  0.020  1.442
 O7N  C26  N8   single    1.442  0.020  1.442
 O7N  C18  O2   double    1.214  0.020  1.214
 O7N  C14  C13  single    1.531  0.020  1.531
 O7N  O3   C27  double    1.227  0.020  1.227
 O7N  C13  C12  single    1.531  0.020  1.531
 O7N  N5   C7   single    1.448  0.020  1.448
 O7N  N5   C12  single    1.340  0.020  1.340
 O7N  C7   C6   single    1.532  0.020  1.532
 O7N  N8   C27  single    1.335  0.020  1.335
 O7N  C27  C28  single    1.527  0.020  1.527
 O7N  C12  O1   double    1.223  0.020  1.223
 O7N  O    C6   double    1.221  0.020  1.221
 O7N  O4   C29  double    1.222  0.020  1.222
 O7N  C6   N3   single    1.341  0.020  1.341
 O7N  N    C    double    1.283  0.020  1.283
 O7N  C28  N9   single    1.434  0.020  1.434
 O7N  C29  N9   single    1.344  0.020  1.344
 O7N  C29  C1   single    1.521  0.020  1.521
 O7N  N3   C5   single    1.447  0.020  1.447
 O7N  C1   N2   single    1.451  0.020  1.451
 O7N  C1   C2   single    1.534  0.020  1.534
 O7N  C    N2   single    1.372  0.020  1.372
 O7N  C    N1   single    1.371  0.020  1.371
 O7N  C3   C2   single    1.523  0.020  1.523
 O7N  C3   C4   single    1.524  0.020  1.524
 O7N  C5   C4   single    1.524  0.020  1.524
 O7N  C4   H1   single    0.970  0.020  1.090
 O7N  C4   H2   single    0.970  0.020  1.090
 O7N  C5   H3   single    0.970  0.020  1.090
 O7N  C5   H4   single    0.970  0.020  1.090
 O7N  N1   H5   single    0.890  0.020  1.040
 O7N  N1   H6   single    0.890  0.020  1.040
 O7N  C7   H7   single    0.970  0.020  1.090
 O7N  C8   H8   single    0.970  0.020  1.090
 O7N  C8   H9   single    0.970  0.020  1.090
 O7N  N2   H10  single    0.890  0.020  1.040
 O7N  C9   H11  single    0.970  0.020  1.090
 O7N  C9   H12  single    0.970  0.020  1.090
 O7N  C10  H13  single    0.970  0.020  1.090
 O7N  C10  H14  single    0.970  0.020  1.090
 O7N  C11  H15  single    0.970  0.020  1.090
 O7N  C11  H16  single    0.970  0.020  1.090
 O7N  N3   H17  single    0.860  0.020  1.020
 O7N  C13  H18  single    0.970  0.020  1.090
 O7N  C14  H19  single    0.970  0.020  1.090
 O7N  C14  H20  single    0.970  0.020  1.090
 O7N  C15  H21  single    0.970  0.020  1.090
 O7N  C15  H22  single    0.970  0.020  1.090
 O7N  N4   H23  single    0.890  0.020  1.040
 O7N  N4   H24  single    0.890  0.020  1.040
 O7N  N    H26  single    0.890  0.020  1.040
 O7N  C1   H27  single    0.970  0.020  1.090
 O7N  C16  H28  single    0.970  0.020  1.090
 O7N  C16  H29  single    0.970  0.020  1.090
 O7N  C17  H30  single    0.970  0.020  1.090
 O7N  C17  H31  single    0.970  0.020  1.090
 O7N  C19  H32  single    0.970  0.020  1.090
 O7N  C19  H33  single    0.970  0.020  1.090
 O7N  C2   H34  single    0.970  0.020  1.090
 O7N  C2   H35  single    0.970  0.020  1.090
 O7N  C21  H36  single    0.930  0.020  1.080
 O7N  C22  H37  single    0.930  0.020  1.080
 O7N  C23  H38  single    0.930  0.020  1.080
 O7N  C25  H39  single    0.930  0.020  1.080
 O7N  C26  H40  single    0.970  0.020  1.090
 O7N  C26  H41  single    0.970  0.020  1.090
 O7N  C28  H42  single    0.970  0.020  1.090
 O7N  C28  H43  single    0.970  0.020  1.090
 O7N  C3   H44  single    0.970  0.020  1.090
 O7N  C3   H45  single    0.970  0.020  1.090
 O7N  N5   H46  single    0.860  0.020  1.020
 O7N  N6   H47  single    0.890  0.020  1.040
 O7N  N6   H48  single    0.890  0.020  1.040
 O7N  N7   H50  single    0.860  0.020  1.020
 O7N  N8   H51  single    0.860  0.020  1.020
 O7N  N9   H52  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
 O7N  H2   C4   H1   106.01  3.000
 O7N  H2   C4   C3   109.85  3.000
 O7N  H1   C4   C3   109.63  3.000
 O7N  H2   C4   C5   109.28  3.000
 O7N  H1   C4   C5   107.63  3.000
 O7N  C3   C4   C5   114.10  3.000
 O7N  H4   C5   H3   107.15  3.000
 O7N  H4   C5   N3   108.26  3.000
 O7N  H3   C5   N3   108.37  3.000
 O7N  H4   C5   C4   110.46  3.000
 O7N  H3   C5   C4   109.55  3.000
 O7N  N3   C5   C4   112.87  3.000
 O7N  O    C6   N3   124.33  3.000
 O7N  N3   C6   C7   113.57  3.000
 O7N  O    C6   C7   122.08  3.000
 O7N  H6   N1   H5   112.60  3.000
 O7N  H6   N1   C    116.10  3.000
 O7N  H5   N1   C    118.02  3.000
 O7N  H7   C7   N5   107.24  3.000
 O7N  H7   C7   C8   109.55  3.000
 O7N  N5   C7   C8   110.29  3.000
 O7N  H7   C7   C6   108.48  3.000
 O7N  N5   C7   C6   108.41  3.000
 O7N  C8   C7   C6   112.71  3.000
 O7N  H9   C8   H8   106.32  3.000
 O7N  H9   C8   C9   109.21  3.000
 O7N  H8   C8   C9   109.84  3.000
 O7N  H9   C8   C7   109.30  3.000
 O7N  H8   C8   C7   108.37  3.000
 O7N  C9   C8   C7   113.55  3.000
 O7N  H10  N2   C1   114.47  3.000
 O7N  H10  N2   C    115.78  3.000
 O7N  C1   N2   C    121.59  3.000
 O7N  H12  C9   H11  105.66  3.000
 O7N  H12  C9   C10  109.29  3.000
 O7N  H11  C9   C10  109.08  3.000
 O7N  H12  C9   C8   109.60  3.000
 O7N  H11  C9   C8   107.98  3.000
 O7N  C10  C9   C8   114.83  3.000
 O7N  H14  C10  H13  106.50  3.000
 O7N  H14  C10  C11  109.43  3.000
 O7N  H13  C10  C11  108.42  3.000
 O7N  H14  C10  C9   109.21  3.000
 O7N  H13  C10  C9   110.97  3.000
 O7N  C11  C10  C9   112.13  3.000
 O7N  H16  C11  H15  106.08  3.000
 O7N  H16  C11  N4   108.04  3.000
 O7N  H15  C11  N4   113.59  3.000
 O7N  H16  C11  C10  108.89  3.000
 O7N  H15  C11  C10  108.96  3.000
 O7N  N4   C11  C10  111.07  3.000
 O7N  O1   C12  N5   123.66  3.000
 O7N  O1   C12  C13  120.31  3.000
 O7N  N5   C12  C13  116.00  3.000
 O7N  H17  N3   C6   117.76  3.000
 O7N  H17  N3   C5   116.85  3.000
 O7N  C6   N3   C5   124.84  3.000
 O7N  H18  C13  N7   107.59  3.000
 O7N  H18  C13  C14  108.51  3.000
 O7N  N7   C13  C14  111.34  3.000
 O7N  H18  C13  C12  106.62  3.000
 O7N  C14  C13  C12  109.40  3.000
 O7N  N7   C13  C12  113.16  3.000
 O7N  H20  C14  H19  106.54  3.000
 O7N  H20  C14  C15  110.69  3.000
 O7N  H19  C14  C15  109.38  3.000
 O7N  H20  C14  C13  109.35  3.000
 O7N  H19  C14  C13  108.07  3.000
 O7N  C15  C14  C13  112.60  3.000
 O7N  H22  C15  H21  106.10  3.000
 O7N  H22  C15  C16  108.86  3.000
 O7N  H21  C15  C16  109.33  3.000
 O7N  H22  C15  C14  108.67  3.000
 O7N  H21  C15  C14  110.13  3.000
 O7N  C16  C15  C14  113.48  3.000
 O7N  H24  N4   H23  105.49  3.000
 O7N  H24  N4   C11  109.22  3.000
 O7N  H23  N4   C11  109.49  3.000
 O7N  H26  N    C    111.36  3.000
 O7N  N    C    N2   119.94  3.000
 O7N  N2   C    N1   114.57  3.000
 O7N  N    C    N1   125.47  3.000
 O7N  H27  C1   C29  105.00  3.000
 O7N  H27  C1   C2   109.31  3.000
 O7N  C29  C1   C2   111.29  3.000
 O7N  H27  C1   N2   110.76  3.000
 O7N  C2   C1   N2   107.48  3.000
 O7N  C29  C1   N2   112.98  3.000
 O7N  H29  C16  H28  106.28  3.000
 O7N  H29  C16  C17  109.39  3.000
 O7N  H28  C16  C17  108.41  3.000
 O7N  H29  C16  C15  109.23  3.000
 O7N  H28  C16  C15  109.08  3.000
 O7N  C17  C16  C15  114.15  3.000
 O7N  H31  C17  H30  106.23  3.000
 O7N  H31  C17  N6   108.12  3.000
 O7N  H30  C17  N6   112.93  3.000
 O7N  H31  C17  C16  108.90  3.000
 O7N  H30  C17  C16  109.80  3.000
 O7N  N6   C17  C16  110.68  3.000
 O7N  O2   C18  N7   123.15  3.000
 O7N  O2   C18  C19  122.98  3.000
 O7N  N7   C18  C19  113.80  3.000
 O7N  H33  C19  H32  105.83  3.000
 O7N  H33  C19  C20  110.17  3.000
 O7N  H32  C19  C20  110.63  3.000
 O7N  H33  C19  C18  106.40  3.000
 O7N  H32  C19  C18  110.21  3.000
 O7N  C20  C19  C18  113.27  3.000
 O7N  H35  C2   H34  106.20  3.000
 O7N  H35  C2   C3   108.26  3.000
 O7N  H34  C2   C3   109.84  3.000
 O7N  H35  C2   C1   106.71  3.000
 O7N  H34  C2   C1   109.05  3.000
 O7N  C3   C2   C1   116.27  3.000
 O7N  C25  C20  C21  119.17  3.000
 O7N  C25  C20  C19  120.65  3.000
 O7N  C21  C20  C19  120.17  3.000
 O7N  H36  C21  C22  119.86  3.000
 O7N  H36  C21  C20  119.94  3.000
 O7N  C22  C21  C20  120.20  3.000
 O7N  H37  C22  C23  119.91  3.000
 O7N  H37  C22  C21  120.01  3.000
 O7N  C23  C22  C21  120.08  3.000
 O7N  H38  C23  C24  119.79  3.000
 O7N  H38  C23  C22  119.72  3.000
 O7N  C24  C23  C22  120.49  3.000
 O7N  C26  C24  C25  121.63  3.000
 O7N  C26  C24  C23  119.46  3.000
 O7N  C25  C24  C23  118.88  3.000
 O7N  H39  C25  C24  119.63  3.000
 O7N  H39  C25  C20  119.20  3.000
 O7N  C24  C25  C20  121.17  3.000
 O7N  H41  C26  H40  106.31  3.000
 O7N  H41  C26  N8   110.12  3.000
 O7N  H40  C26  N8   108.50  3.000
 O7N  H41  C26  C24  109.02  3.000
 O7N  H40  C26  C24  109.54  3.000
 O7N  N8   C26  C24  113.11  3.000
 O7N  N8   C27  C28  116.66  3.000
 O7N  C28  C27  O3   118.67  3.000
 O7N  N8   C27  O3   124.62  3.000
 O7N  H43  C28  H42  106.66  3.000
 O7N  H43  C28  N9   108.30  3.000
 O7N  H42  C28  N9   111.00  3.000
 O7N  H43  C28  C27  107.46  3.000
 O7N  H42  C28  C27  107.20  3.000
 O7N  N9   C28  C27  115.80  3.000
 O7N  N9   C29  C1   116.73  3.000
 O7N  C1   C29  O4   121.05  3.000
 O7N  N9   C29  O4   122.22  3.000
 O7N  H45  C3   H44  106.22  3.000
 O7N  H45  C3   C2   110.78  3.000
 O7N  H44  C3   C2   109.62  3.000
 O7N  H45  C3   C4   109.35  3.000
 O7N  H44  C3   C4   110.20  3.000
 O7N  C2   C3   C4   110.58  3.000
 O7N  H46  N5   C12  118.15  3.000
 O7N  H46  N5   C7   117.49  3.000
 O7N  C12  N5   C7   124.20  3.000
 O7N  H48  N6   H47  105.31  3.000
 O7N  H48  N6   C17  109.04  3.000
 O7N  H47  N6   C17  109.35  3.000
 O7N  H50  N7   C18  117.88  3.000
 O7N  H50  N7   C13  117.58  3.000
 O7N  C18  N7   C13  123.76  3.000
 O7N  H51  N8   C27  121.41  3.000
 O7N  H51  N8   C26  115.41  3.000
 O7N  C27  N8   C26  123.12  3.000
 O7N  H52  N9   C29  118.41  3.000
 O7N  H52  N9   C28  119.40  3.000
 O7N  C29  N9   C28  120.72  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
 O7N  CONST_01  C23  C22  C21  C20     0.00   0.0  0
 O7N  CONST_02  C23  C24  C25  C20     0.00   0.0  0
 O7N  CONST_03  C24  C23  C22  C21     0.00   0.0  0
 O7N  CONST_04  C24  C25  C20  C21     0.00   0.0  0
 O7N  CONST_05  C25  C20  C21  C22     0.00   0.0  0
 O7N  CONST_06  C25  C24  C23  C22     0.00   0.0  0
 O7N  CONST_07  C7   C6   N3   C5    180.00   0.0  0
 O7N  CONST_08  C13  C12  N5   C7    180.00   0.0  0
 O7N  CONST_09  C19  C18  N7   C13   180.00   0.0  0
 O7N  CONST_10  C28  N9   C29  C1    180.00   0.0  0
 O7N  CONST_11  C28  C27  N8   C26   180.00   0.0  0
 O7N  CONST_12  C26  N8   C27  O3      0.00   0.0  0
 O7N  CONST_13  O    C6   N3   C5      0.00   0.0  0
 O7N  CONST_14  C28  N9   C29  O4      0.00   0.0  0
 O7N  CONST_15  O1   C12  N5   C7      0.00   0.0  0
 O7N  CONST_16  O2   C18  N7   C13     0.00   0.0  0
 O7N  CONST_17  H36  C21  C20  C19     0.00   0.0  0
 O7N  CONST_18  H39  C25  C20  C19     0.00   0.0  0
 O7N  CONST_19  H37  C22  C21  C20   180.00   0.0  0
 O7N  CONST_20  H38  C23  C22  C21   180.00   0.0  0
 O7N  CONST_21  H17  N3   C6   C7      0.00   0.0  0
 O7N  CONST_22  H46  N5   C12  C13     0.00   0.0  0
 O7N  CONST_23  H52  N9   C29  C1      0.00   0.0  0
 O7N  CONST_24  H50  N7   C18  C19     0.00   0.0  0
 O7N  CONST_25  H51  N8   C27  C28     0.00   0.0  0
 O7N  CONST_28  H26  N    C    N1      0.00   0.0  0
 O7N  CONST_29  H10  N2   C    N1      0.00   0.0  0
 O7N  Var_01    C1   C2   C3   C4   -171.72  30.0  1
 O7N  Var_02    C6   N3   C5   C4    104.62  30.0  1
 O7N  Var_03    C2   C3   C4   C5   -176.93  30.0  1
 O7N  Var_04    C3   C4   C5   N3    -63.44  30.0  1
 O7N  Var_05    C21  C20  C19  C18   -92.06  30.0  1
 O7N  Var_06    N7   C18  C19  C20   157.53  30.0  1
 O7N  Var_07    N8   C26  C24  C23   145.26  30.0  1
 O7N  Var_08    C27  N8   C26  C24   129.83  30.0  1
 O7N  Var_09    C29  N9   C28  C27    65.53  30.0  1
 O7N  Var_10    N9   C28  C27  N8     16.55  30.0  1
 O7N  Var_11    C10  C9   C8   C7    -62.31  30.0  2
 O7N  Var_12    C16  C15  C14  C13  -169.39  30.0  2
 O7N  Var_13    C11  C10  C9   C8    179.59  30.0  3
 O7N  Var_14    N4   C11  C10  C9    178.66  30.0  1
 O7N  Var_15    C17  C16  C15  C14   -64.21  30.0  1
 O7N  Var_16    N6   C17  C16  C15  -177.03  30.0  1
 O7N  Var_17    H23  N4   C11  C10   177.08  30.0  3
 O7N  Var_18    H47  N6   C17  C16   176.65  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
 O7N  chir_01  C7   C8   N5   C6   positiv
 O7N  chir_02  C13  N7   C14  C12  negativ
 O7N  chir_03  C1   C29  N2   C2   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
 O7N  plan-1  C19  0.020
 O7N  plan-1  C20  0.020
 O7N  plan-1  C21  0.020
 O7N  plan-1  C22  0.020
 O7N  plan-1  C23  0.020
 O7N  plan-1  C24  0.020
 O7N  plan-1  C25  0.020
 O7N  plan-1  C26  0.020
 O7N  plan-1  H36  0.020
 O7N  plan-1  H37  0.020
 O7N  plan-1  H38  0.020
 O7N  plan-1  H39  0.020
 O7N  plan-2  N1   0.020
 O7N  plan-2  N2   0.020
 O7N  plan-2  N    0.020
 O7N  plan-2  C    0.020
 O7N  plan-2  C1   0.020
 O7N  plan-2  H5   0.020
 O7N  plan-2  H6   0.020
 O7N  plan-2  H10  0.020
 O7N  plan-2  H26  0.020
 O7N  plan-3  C5   0.020
 O7N  plan-3  C6   0.020
 O7N  plan-3  C7   0.020
 O7N  plan-3  N3   0.020
 O7N  plan-3  O    0.020
 O7N  plan-3  H17  0.020
 O7N  plan-4  C7   0.020
 O7N  plan-4  C12  0.020
 O7N  plan-4  C13  0.020
 O7N  plan-4  N5   0.020
 O7N  plan-4  H46  0.020
 O7N  plan-4  O1   0.020
 O7N  plan-5  C13  0.020
 O7N  plan-5  C18  0.020
 O7N  plan-5  C19  0.020
 O7N  plan-5  N7   0.020
 O7N  plan-5  O2   0.020
 O7N  plan-5  H50  0.020
 O7N  plan-6  O3   0.020
 O7N  plan-6  C26  0.020
 O7N  plan-6  C27  0.020
 O7N  plan-6  C28  0.020
 O7N  plan-6  N8   0.020
 O7N  plan-6  H51  0.020
 O7N  plan-7  C1   0.020
 O7N  plan-7  C28  0.020
 O7N  plan-7  C29  0.020
 O7N  plan-7  N9   0.020
 O7N  plan-7  H52  0.020
 O7N  plan-7  O4   0.020

