# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 01:00:33 2022
#   Inital geometry file: a 207 line input string
#   Ligand name: (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]1[NH+](Cc2ccc3c(NC[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7
#
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
 0AE  0AE  "(3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol"
  ligand  91  44  .  2022-08-09  2022-08-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0AE
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
 0AE  C10  C  CR66  0   0.024  14.1764  -21.7815  -13.9873
 0AE  N12  N  NH1   0  -0.708  12.9600  -20.2483  -12.5616
 0AE  C13  C  CH2   0  -0.336  11.9470  -19.8374  -11.6228
 0AE  C15  C  CH2   0  -0.479  10.1053  -19.4959  -13.3506
 0AE  C17  C  CH2   0  -0.344   9.9372  -17.2376  -14.3900
 0AE  C20  C  CR6   0   0.561  10.0278  -15.6944  -12.4776
 0AE  C22  C  CR16  0   0.049  10.1724  -14.2939  -10.7016
 0AE  C24  C  CR6   0   0.521   8.3188  -14.1089  -11.9655
 0AE  C26  C  CH2   0  -0.365   6.1964  -13.8905  -13.1954
 0AE  C28  C  CR16  0  -0.282   5.3280  -15.7967  -11.7703
 0AE  C02  C  CH1   0  -0.279  21.1822  -22.8508  -16.2842
 0AE  C03  C  CH3   0  -0.667  20.8048  -21.6640  -17.1669
 0AE  C04  C  C     0  -0.006  20.0241  -23.8022  -16.0754
 0AE  C06  C  CH2   0  -0.407  17.6298  -22.8387  -16.3625
 0AE  C07  C  CR6   0   0.106  16.4207  -22.4768  -15.5561
 0AE  C08  C  CR16  0  -0.284  16.3266  -21.2022  -14.9585
 0AE  C09  C  CR16  0  -0.298  15.2384  -20.8706  -14.1994
 0AE  C11  C  CR6   0   0.369  13.0224  -21.4596  -13.1887
 0AE  C14  C  CT    0   0.223  10.8895  -18.8737  -12.1917
 0AE  C16  C  CH2   0  -0.421   9.1627  -18.4923  -14.0104
 0AE  C18  C  CH2   0  -0.321  11.5685  -17.5794  -12.6572
 0AE  C27  C  CR6   0   0.079   5.6154  -15.2791  -13.0296
 0AE  C29  C  CR16  0  -0.239   4.7839  -17.0668  -11.6374
 0AE  C30  C  CR16  0  -0.267   4.5172  -17.8365  -12.7630
 0AE  C31  C  CR16  0  -0.240   4.8006  -17.3268  -14.0228
 0AE  C32  C  CR16  0  -0.297   5.3486  -16.0570  -14.1518
 0AE  C33  C  CR16  0  -0.507   8.7928  -15.1218  -12.7976
 0AE  C35  C  CR16  0  -0.370  12.0072  -22.3991  -13.1013
 0AE  C36  C  CR16  0  -0.243  12.1075  -23.6475  -13.7332
 0AE  C37  C  CR16  0  -0.359  13.2074  -23.9907  -14.4691
 0AE  C38  C  CR66  0   0.130  14.2567  -23.0561  -14.6102
 0AE  C39  C  CR16  0  -0.367  15.3999  -23.3723  -15.3808
 0AE  C40  C  C     0  -0.271  18.6097  -24.4388  -14.6215
 0AE  C41  C  C     0  -0.076  20.0544  -24.8333  -14.9374
 0AE  C42  C  C     0  -0.449  21.0451  -24.7615  -13.7612
 0AE  C43  C  C     0  -0.453  20.9471  -26.2962  -13.6578
 0AE  C44  C  C     0  -0.441  20.3917  -26.3167  -15.0956
 0AE  N05  N  N     1  -0.554  18.7602  -23.2072  -15.4702
 0AE  N19  N  NT    0  -0.480  10.6031  -16.6659  -13.2342
 0AE  N21  N  N     0  -0.491  10.7180  -15.2651  -11.4042
 0AE  N23  N  N     0  -0.484   9.0231  -13.6803  -10.9021
 0AE  N25  N  NH1   0  -0.653   7.1305  -13.5037  -12.1729
 0AE  O34  O  OH1   0  -0.666  10.0190  -18.5039  -11.1404
 0AE  H1   H  HCH2  0   0.251  11.4408  -20.7088  -11.1987
 0AE  H2   H  HCH2  0   0.263  12.4436  -19.3366  -10.7874
 0AE  H3   H  HCH2  0   0.242   9.5490  -20.3678  -12.9908
 0AE  H4   H  HCH2  0   0.238  10.8076  -19.8707  -14.1004
 0AE  H5   H  HCH2  0   0.252  10.7140  -17.4956  -15.1172
 0AE  H6   H  HCH2  0   0.262   9.3044  -16.4991  -14.8779
 0AE  H7   H  HCR6  0   0.239  10.7454  -13.9537   -9.8429
 0AE  H8   H  HCH2  0   0.253   6.6601  -13.8115  -14.1839
 0AE  H9   H  HCH2  0   0.285   5.3906  -13.1550  -13.1827
 0AE  H11  H  HCH3  0   0.242  22.6490  -24.4808  -16.2965
 0AE  H12  H  HCH3  0   0.231  22.0713  -24.0022  -17.8918
 0AE  H13  H  HCH3  0   0.245  23.2093  -22.9783  -17.0169
 0AE  H14  H  HCH1  0   0.249  21.4947  -22.4698  -15.3056
 0AE  H15  H  HCH3  0   0.237  20.0540  -21.0204  -16.7058
 0AE  H16  H  HCH3  0   0.250  21.6824  -21.0441  -17.3518
 0AE  H17  H  HCH3  0   0.231  20.4226  -21.9959  -18.1343
 0AE  H18  H  H     0   0.299  19.7247  -24.2671  -17.0200
 0AE  H19  H  HCH2  0   0.314  17.9643  -22.0065  -16.9806
 0AE  H20  H  HCH2  0   0.311  17.4433  -23.6958  -17.0090
 0AE  H21  H  HCR6  0   0.262  17.1158  -20.4757  -15.1131
 0AE  H22  H  HCR6  0   0.248  15.2083  -19.8718  -13.7848
 0AE  H23  H  HCH2  0   0.227   8.3386  -18.2317  -13.3411
 0AE  H24  H  HCH2  0   0.238   8.7152  -18.9318  -14.9040
 0AE  H25  H  HCH2  0   0.248  12.3167  -17.8174  -13.4182
 0AE  H26  H  HCH2  0   0.268  12.0825  -17.1002  -11.8261
 0AE  H27  H  HCR6  0   0.252   4.5692  -17.4579  -10.6509
 0AE  H28  H  HCR6  0   0.253   4.0962  -18.8281  -12.6583
 0AE  H29  H  HCR6  0   0.253   4.6039  -17.9201  -14.9067
 0AE  H30  H  HCR6  0   0.250   5.5818  -15.6708  -15.1379
 0AE  H31  H  HCR6  0   0.274   8.2001  -15.4762  -13.6240
 0AE  H32  H  HCR6  0   0.260  11.1106  -22.1843  -12.5383
 0AE  H33  H  HCR6  0   0.252  11.2882  -24.3469  -13.6240
 0AE  H34  H  HCR6  0   0.244  13.2835  -24.9572  -14.9504
 0AE  H36  H  HCR6  0   0.260  15.4498  -24.3493  -15.8494
 0AE  H37  H  H     0   0.305  18.3375  -24.2139  -13.5931
 0AE  H38  H  H     0   0.304  17.8686  -25.0947  -15.0760
 0AE  H39  H  H     0   0.249  22.0380  -24.4460  -14.0822
 0AE  H40  H  H     0   0.248  20.7511  -24.1641  -12.8974
 0AE  H41  H  H     0   0.239  20.1986  -26.6086  -12.9293
 0AE  H42  H  H     0   0.239  21.8692  -26.8428  -13.4676
 0AE  H43  H  H     0   0.245  19.5647  -26.9901  -15.3243
 0AE  H44  H  H     0   0.248  21.1804  -26.4681  -15.8346
 0AE  H46  H  HNH1  0   0.389   6.8365  -12.8429  -11.4731
 0AE  H47  H  HOH1  0   0.447   9.4308  -19.2438  -10.9519
 0AE  H48  H  HNH1  0   0.398  13.8081  -19.7136  -12.5171
 0AE  H35  H  H     0   0.465  18.9976  -22.4057  -14.8810
 0AE  H10  H  HCR6  0   0.247   5.5382  -15.2099  -10.8841
 0AE  C01  C  CH3   0  -0.661  22.3419  -23.6280  -16.9025

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
 0AE  C03  C02  single    1.526  0.020  1.526
 0AE  C01  C02  single    1.527  0.020  1.527
 0AE  C02  C04  single    1.513  0.020  1.513
 0AE  C04  N05  single    1.522  0.020  1.522
 0AE  C04  C41  single    1.536  0.020  1.536
 0AE  C06  N05  single    1.487  0.020  1.487
 0AE  C06  C07  single    1.498  0.020  1.498
 0AE  C32  C31  aromatic  1.389  0.020  1.389
 0AE  C32  C27  aromatic  1.391  0.020  1.391
 0AE  C31  C30  aromatic  1.388  0.020  1.388
 0AE  N05  C40  single    1.503  0.020  1.503
 0AE  C44  C41  single    1.529  0.020  1.529
 0AE  C44  C43  single    1.541  0.020  1.541
 0AE  C39  C07  aromatic  1.369  0.020  1.369
 0AE  C39  C38  aromatic  1.414  0.020  1.414
 0AE  C07  C08  aromatic  1.411  0.020  1.411
 0AE  C41  C40  single    1.531  0.020  1.531
 0AE  C41  C42  single    1.540  0.020  1.540
 0AE  C37  C38  aromatic  1.412  0.020  1.412
 0AE  C37  C36  aromatic  1.367  0.020  1.367
 0AE  C26  C27  single    1.514  0.020  1.514
 0AE  C26  N25  single    1.438  0.020  1.438
 0AE  C27  C28  aromatic  1.392  0.020  1.392
 0AE  C30  C29  aromatic  1.389  0.020  1.389
 0AE  C38  C10  aromatic  1.421  0.020  1.421
 0AE  C43  C42  single    1.541  0.020  1.541
 0AE  C08  C09  aromatic  1.368  0.020  1.368
 0AE  C36  C35  aromatic  1.403  0.020  1.403
 0AE  C10  C09  aromatic  1.415  0.020  1.415
 0AE  C10  C11  aromatic  1.440  0.020  1.440
 0AE  C17  C16  single    1.523  0.020  1.523
 0AE  C17  N19  single    1.451  0.020  1.451
 0AE  C29  C28  aromatic  1.388  0.020  1.388
 0AE  N25  C24  single    1.350  0.020  1.350
 0AE  C33  C24  aromatic  1.394  0.020  1.394
 0AE  C33  C20  aromatic  1.398  0.020  1.398
 0AE  C16  C15  single    1.527  0.020  1.527
 0AE  C35  C11  aromatic  1.386  0.020  1.386
 0AE  N19  C20  single    1.359  0.020  1.359
 0AE  N19  C18  single    1.449  0.020  1.449
 0AE  C11  N12  single    1.365  0.020  1.365
 0AE  C24  N23  aromatic  1.346  0.020  1.346
 0AE  C20  N21  aromatic  1.346  0.020  1.346
 0AE  C18  C14  single    1.534  0.020  1.534
 0AE  C15  C14  single    1.531  0.020  1.531
 0AE  N12  C13  single    1.441  0.020  1.441
 0AE  C14  C13  single    1.540  0.020  1.540
 0AE  C14  O34  single    1.414  0.020  1.414
 0AE  N23  C22  aromatic  1.318  0.020  1.318
 0AE  N21  C22  aromatic  1.317  0.020  1.317
 0AE  C13  H1   single    0.970  0.020  1.090
 0AE  C13  H2   single    0.970  0.020  1.090
 0AE  C15  H3   single    0.970  0.020  1.090
 0AE  C15  H4   single    0.970  0.020  1.090
 0AE  C17  H5   single    0.970  0.020  1.090
 0AE  C17  H6   single    0.970  0.020  1.090
 0AE  C22  H7   single    0.930  0.020  1.080
 0AE  C26  H8   single    0.970  0.020  1.090
 0AE  C26  H9   single    0.970  0.020  1.090
 0AE  C28  H10  single    0.930  0.020  1.080
 0AE  C01  H11  single    0.970  0.020  1.090
 0AE  C01  H12  single    0.970  0.020  1.090
 0AE  C01  H13  single    0.970  0.020  1.090
 0AE  C02  H14  single    0.970  0.020  1.090
 0AE  C03  H15  single    0.970  0.020  1.090
 0AE  C03  H16  single    0.970  0.020  1.090
 0AE  C03  H17  single    0.970  0.020  1.090
 0AE  C04  H18  single    0.970  0.020  1.090
 0AE  C06  H19  single    0.970  0.020  1.090
 0AE  C06  H20  single    0.970  0.020  1.090
 0AE  C08  H21  single    0.930  0.020  1.080
 0AE  C09  H22  single    0.930  0.020  1.080
 0AE  C16  H23  single    0.970  0.020  1.090
 0AE  C16  H24  single    0.970  0.020  1.090
 0AE  C18  H25  single    0.970  0.020  1.090
 0AE  C18  H26  single    0.970  0.020  1.090
 0AE  C29  H27  single    0.930  0.020  1.080
 0AE  C30  H28  single    0.930  0.020  1.080
 0AE  C31  H29  single    0.930  0.020  1.080
 0AE  C32  H30  single    0.930  0.020  1.080
 0AE  C33  H31  single    0.930  0.020  1.080
 0AE  C35  H32  single    0.930  0.020  1.080
 0AE  C36  H33  single    0.930  0.020  1.080
 0AE  C37  H34  single    0.930  0.020  1.080
 0AE  C39  H36  single    0.930  0.020  1.080
 0AE  C40  H37  single    0.970  0.020  1.090
 0AE  C40  H38  single    0.970  0.020  1.090
 0AE  C42  H39  single    0.970  0.020  1.090
 0AE  C42  H40  single    0.970  0.020  1.090
 0AE  C43  H41  single    0.970  0.020  1.090
 0AE  C43  H42  single    0.970  0.020  1.090
 0AE  C44  H43  single    0.970  0.020  1.090
 0AE  C44  H44  single    0.970  0.020  1.090
 0AE  N25  H46  single    0.860  0.020  1.020
 0AE  O34  H47  single    0.850  0.020  0.980
 0AE  N12  H48  single    0.890  0.020  1.040
 0AE  N05  H35  single    0.890  0.020  1.040

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
 0AE  C38  C10  C11  119.28  3.000
 0AE  C11  C10  C09  122.73  3.000
 0AE  C38  C10  C09  117.98  3.000
 0AE  H48  N12  C11  117.02  3.000
 0AE  H48  N12  C13  114.41  3.000
 0AE  C11  N12  C13  125.76  3.000
 0AE  H2   C13  H1   106.20  3.000
 0AE  H2   C13  C14  107.91  3.000
 0AE  H1   C13  C14  108.91  3.000
 0AE  H2   C13  N12  108.01  3.000
 0AE  H1   C13  N12  110.54  3.000
 0AE  C14  C13  N12  114.88  3.000
 0AE  H4   C15  H3   106.18  3.000
 0AE  H4   C15  C16  108.99  3.000
 0AE  H3   C15  C16  110.59  3.000
 0AE  H4   C15  C14  109.22  3.000
 0AE  H3   C15  C14  109.57  3.000
 0AE  C16  C15  C14  112.09  3.000
 0AE  H6   C17  H5   105.95  3.000
 0AE  H6   C17  N19  110.89  3.000
 0AE  H5   C17  N19  107.23  3.000
 0AE  H6   C17  C16  112.04  3.000
 0AE  H5   C17  C16  109.41  3.000
 0AE  N19  C17  C16  111.07  3.000
 0AE  N21  C20  N19  117.05  3.000
 0AE  N21  C20  C33  120.30  3.000
 0AE  N19  C20  C33  122.62  3.000
 0AE  H7   C22  N23  115.72  3.000
 0AE  H7   C22  N21  115.71  3.000
 0AE  N23  C22  N21  128.56  3.000
 0AE  N25  C24  N23  116.07  3.000
 0AE  N23  C24  C33  121.68  3.000
 0AE  N25  C24  C33  122.25  3.000
 0AE  H9   C26  H8   105.94  3.000
 0AE  H9   C26  N25  106.86  3.000
 0AE  H8   C26  N25  110.33  3.000
 0AE  H9   C26  C27  109.48  3.000
 0AE  H8   C26  C27  109.12  3.000
 0AE  N25  C26  C27  114.71  3.000
 0AE  H10  C28  C29  119.55  3.000
 0AE  H10  C28  C27  119.92  3.000
 0AE  C29  C28  C27  120.53  3.000
 0AE  H14  C02  C04  108.28  3.000
 0AE  H14  C02  C03  108.46  3.000
 0AE  C04  C02  C03  112.29  3.000
 0AE  H14  C02  C01  108.79  3.000
 0AE  C04  C02  C01  108.49  3.000
 0AE  C03  C02  C01  110.45  3.000
 0AE  H17  C03  H16  107.72  3.000
 0AE  H17  C03  H15  108.23  3.000
 0AE  H16  C03  H15  106.87  3.000
 0AE  H17  C03  C02  111.26  3.000
 0AE  H16  C03  C02  109.95  3.000
 0AE  H15  C03  C02  112.60  3.000
 0AE  H18  C04  N05  106.38  3.000
 0AE  H18  C04  C41  111.08  3.000
 0AE  N05  C04  C41   89.10  3.000
 0AE  H18  C04  C02  110.93  3.000
 0AE  C41  C04  C02  120.61  3.000
 0AE  N05  C04  C02  116.39  3.000
 0AE  H20  C06  H19  108.47  3.000
 0AE  H20  C06  N05  106.94  3.000
 0AE  H19  C06  N05  107.24  3.000
 0AE  H20  C06  C07  111.80  3.000
 0AE  H19  C06  C07  111.64  3.000
 0AE  N05  C06  C07  110.52  3.000
 0AE  C39  C07  C08  119.14  3.000
 0AE  C08  C07  C06  120.01  3.000
 0AE  C39  C07  C06  120.85  3.000
 0AE  H21  C08  C09  119.74  3.000
 0AE  H21  C08  C07  119.78  3.000
 0AE  C09  C08  C07  120.48  3.000
 0AE  H22  C09  C08  117.31  3.000
 0AE  H22  C09  C10  121.06  3.000
 0AE  C08  C09  C10  121.62  3.000
 0AE  C35  C11  N12  122.61  3.000
 0AE  N12  C11  C10  119.32  3.000
 0AE  C35  C11  C10  118.06  3.000
 0AE  O34  C14  C18  106.11  3.000
 0AE  O34  C14  C15  110.71  3.000
 0AE  C18  C14  C15  109.87  3.000
 0AE  O34  C14  C13  108.17  3.000
 0AE  C15  C14  C13  112.15  3.000
 0AE  C18  C14  C13  109.65  3.000
 0AE  H24  C16  H23  106.74  3.000
 0AE  H24  C16  C17  109.64  3.000
 0AE  H23  C16  C17  109.86  3.000
 0AE  H24  C16  C15  110.01  3.000
 0AE  H23  C16  C15  110.95  3.000
 0AE  C17  C16  C15  109.60  3.000
 0AE  H26  C18  H25  107.71  3.000
 0AE  H26  C18  N19  109.95  3.000
 0AE  H25  C18  N19  108.42  3.000
 0AE  H26  C18  C14  110.41  3.000
 0AE  H25  C18  C14  109.29  3.000
 0AE  N19  C18  C14  110.97  3.000
 0AE  C32  C27  C28  118.84  3.000
 0AE  C28  C27  C26  121.29  3.000
 0AE  C32  C27  C26  119.87  3.000
 0AE  H27  C29  C30  120.00  3.000
 0AE  H27  C29  C28  119.71  3.000
 0AE  C30  C29  C28  120.29  3.000
 0AE  H28  C30  C31  120.24  3.000
 0AE  H28  C30  C29  120.25  3.000
 0AE  C31  C30  C29  119.51  3.000
 0AE  H29  C31  C32  119.79  3.000
 0AE  H29  C31  C30  120.17  3.000
 0AE  C32  C31  C30  120.03  3.000
 0AE  H30  C32  C31  119.66  3.000
 0AE  H30  C32  C27  119.55  3.000
 0AE  C31  C32  C27  120.79  3.000
 0AE  H31  C33  C24  120.66  3.000
 0AE  H31  C33  C20  121.80  3.000
 0AE  C24  C33  C20  117.47  3.000
 0AE  H32  C35  C36  118.10  3.000
 0AE  H32  C35  C11  120.40  3.000
 0AE  C36  C35  C11  121.50  3.000
 0AE  H33  C36  C37  120.06  3.000
 0AE  H33  C36  C35  118.38  3.000
 0AE  C37  C36  C35  121.56  3.000
 0AE  H34  C37  C38  119.62  3.000
 0AE  H34  C37  C36  121.34  3.000
 0AE  C38  C37  C36  119.04  3.000
 0AE  C39  C38  C37  120.47  3.000
 0AE  C37  C38  C10  120.52  3.000
 0AE  C39  C38  C10  119.02  3.000
 0AE  H36  C39  C38  118.29  3.000
 0AE  H36  C39  C07  119.96  3.000
 0AE  C38  C39  C07  121.74  3.000
 0AE  H38  C40  H37  110.42  3.000
 0AE  H38  C40  N05  109.02  3.000
 0AE  H37  C40  N05  112.93  3.000
 0AE  H38  C40  C41  113.64  3.000
 0AE  H37  C40  C41  119.01  3.000
 0AE  N05  C40  C41   90.01  3.000
 0AE  C44  C41  C42   88.99  3.000
 0AE  C42  C41  C40  115.95  3.000
 0AE  C44  C41  C40  118.66  3.000
 0AE  C42  C41  C04  123.19  3.000
 0AE  C40  C41  C04   87.78  3.000
 0AE  C44  C41  C04  125.37  3.000
 0AE  H40  C42  H39  108.68  3.000
 0AE  H40  C42  C43  118.37  3.000
 0AE  H39  C42  C43  111.46  3.000
 0AE  H40  C42  C41  117.20  3.000
 0AE  H39  C42  C41  112.00  3.000
 0AE  C43  C42  C41   87.93  3.000
 0AE  H42  C43  H41  108.71  3.000
 0AE  H42  C43  C44  117.48  3.000
 0AE  H41  C43  C44  111.85  3.000
 0AE  H42  C43  C42  117.25  3.000
 0AE  H41  C43  C42  111.95  3.000
 0AE  C44  C43  C42   88.49  3.000
 0AE  H44  C44  H43  108.68  3.000
 0AE  H44  C44  C43  111.91  3.000
 0AE  H43  C44  C43  118.49  3.000
 0AE  H44  C44  C41  111.34  3.000
 0AE  H43  C44  C41  116.95  3.000
 0AE  C43  C44  C41   88.28  3.000
 0AE  H35  N05  C40  109.88  3.000
 0AE  H35  N05  C06  109.15  3.000
 0AE  C40  N05  C06  117.77  3.000
 0AE  H35  N05  C04  110.03  3.000
 0AE  C40  N05  C04   89.27  3.000
 0AE  C06  N05  C04  119.31  3.000
 0AE  C18  N19  C20  120.73  3.000
 0AE  C18  N19  C17  111.99  3.000
 0AE  C20  N19  C17  122.05  3.000
 0AE  C22  N21  C20  116.62  3.000
 0AE  C24  N23  C22  115.36  3.000
 0AE  H46  N25  C26  118.78  3.000
 0AE  H46  N25  C24  116.41  3.000
 0AE  C26  N25  C24  124.10  3.000
 0AE  H47  O34  C14  108.68  3.000
 0AE  H13  C01  H12  107.85  3.000
 0AE  H13  C01  H11  107.49  3.000
 0AE  H12  C01  H11  107.78  3.000
 0AE  H13  C01  C02  110.09  3.000
 0AE  H12  C01  C02  110.68  3.000
 0AE  H11  C01  C02  112.77  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
 0AE  CONST_01  C07  C39  C38  C10     0.00   0.0  0
 0AE  CONST_02  C36  C37  C38  C10     0.00   0.0  0
 0AE  CONST_03  C07  C08  C09  C10     0.00   0.0  0
 0AE  CONST_04  C36  C35  C11  C10     0.00   0.0  0
 0AE  CONST_05  N23  C24  C33  C20     0.00   0.0  0
 0AE  CONST_06  N23  C22  N21  C20     0.00   0.0  0
 0AE  CONST_07  C33  C24  N23  C22     0.00   0.0  0
 0AE  CONST_08  C33  C20  N21  C22     0.00   0.0  0
 0AE  CONST_09  N21  C20  C33  C24     0.00   0.0  0
 0AE  CONST_10  N21  C22  N23  C24     0.00   0.0  0
 0AE  CONST_11  C31  C32  C27  C28     0.00   0.0  0
 0AE  CONST_12  C31  C30  C29  C28     0.00   0.0  0
 0AE  CONST_13  C37  C38  C39  C07   180.00   0.0  0
 0AE  CONST_14  C38  C39  C07  C08     0.00   0.0  0
 0AE  CONST_15  C38  C10  C09  C08     0.00   0.0  0
 0AE  CONST_16  C11  C10  C09  C08   180.00   0.0  0
 0AE  CONST_17  C39  C07  C08  C09     0.00   0.0  0
 0AE  CONST_18  C39  C38  C10  C09     0.00   0.0  0
 0AE  CONST_19  C37  C38  C10  C09   180.00   0.0  0
 0AE  CONST_20  C35  C11  C10  C09   180.00   0.0  0
 0AE  CONST_21  C39  C38  C10  C11   180.00   0.0  0
 0AE  CONST_22  C37  C38  C10  C11     0.00   0.0  0
 0AE  CONST_23  C37  C36  C35  C11     0.00   0.0  0
 0AE  CONST_24  C30  C31  C32  C27     0.00   0.0  0
 0AE  CONST_25  C30  C29  C28  C27     0.00   0.0  0
 0AE  CONST_26  C32  C31  C30  C29     0.00   0.0  0
 0AE  CONST_27  C32  C27  C28  C29     0.00   0.0  0
 0AE  CONST_28  C38  C37  C36  C35     0.00   0.0  0
 0AE  CONST_29  C38  C10  C11  C35     0.00   0.0  0
 0AE  CONST_30  C39  C38  C37  C36   180.00   0.0  0
 0AE  CONST_31  N19  C20  N21  C22   180.00   0.0  0
 0AE  CONST_32  N19  C20  C33  C24   180.00   0.0  0
 0AE  CONST_33  C38  C10  C11  N12   180.00   0.0  0
 0AE  CONST_34  C09  C10  C11  N12     0.00   0.0  0
 0AE  CONST_35  C36  C35  C11  N12   180.00   0.0  0
 0AE  CONST_36  N25  C24  C33  C20   180.00   0.0  0
 0AE  CONST_37  N25  C24  N23  C22   180.00   0.0  0
 0AE  CONST_38  C31  C32  C27  C26   180.00   0.0  0
 0AE  CONST_39  C29  C28  C27  C26   180.00   0.0  0
 0AE  CONST_40  C38  C39  C07  C06   180.00   0.0  0
 0AE  CONST_41  C09  C08  C07  C06   180.00   0.0  0
 0AE  CONST_42  H36  C39  C38  C10   180.00   0.0  0
 0AE  CONST_43  H34  C37  C38  C10   180.00   0.0  0
 0AE  CONST_44  H21  C08  C09  C10   180.00   0.0  0
 0AE  CONST_45  H32  C35  C11  C10   180.00   0.0  0
 0AE  CONST_46  H7   C22  N21  C20   180.00   0.0  0
 0AE  CONST_47  H7   C22  N23  C24   180.00   0.0  0
 0AE  CONST_48  H30  C32  C27  C28   180.00   0.0  0
 0AE  CONST_49  H28  C30  C29  C28   180.00   0.0  0
 0AE  CONST_50  H22  C09  C08  C07   180.00   0.0  0
 0AE  CONST_51  H36  C39  C07  C08   180.00   0.0  0
 0AE  CONST_52  H22  C09  C10  C11     0.00   0.0  0
 0AE  CONST_53  H33  C36  C35  C11   180.00   0.0  0
 0AE  CONST_54  H29  C31  C32  C27   180.00   0.0  0
 0AE  CONST_55  H27  C29  C28  C27   180.00   0.0  0
 0AE  CONST_56  H29  C31  C30  C29   180.00   0.0  0
 0AE  CONST_57  H30  C32  C31  C30   180.00   0.0  0
 0AE  CONST_58  H10  C28  C29  C30   180.00   0.0  0
 0AE  CONST_59  H27  C29  C30  C31   180.00   0.0  0
 0AE  CONST_60  H28  C30  C31  C32   180.00   0.0  0
 0AE  CONST_61  H10  C28  C27  C32   180.00   0.0  0
 0AE  CONST_62  H34  C37  C36  C35   180.00   0.0  0
 0AE  CONST_63  H36  C39  C38  C37     0.00   0.0  0
 0AE  CONST_64  H32  C35  C36  C37   180.00   0.0  0
 0AE  CONST_65  H33  C36  C37  C38   180.00   0.0  0
 0AE  CONST_66  H22  C09  C10  C38   180.00   0.0  0
 0AE  CONST_67  H21  C08  C07  C39   180.00   0.0  0
 0AE  CONST_68  H34  C37  C38  C39     0.00   0.0  0
 0AE  CONST_69  H31  C33  C20  N19     0.00   0.0  0
 0AE  CONST_70  H31  C33  C20  N21   180.00   0.0  0
 0AE  CONST_71  H31  C33  C24  N23   180.00   0.0  0
 0AE  CONST_72  C13  N12  C11  C10   180.00   0.0  0
 0AE  CONST_73  C35  C11  N12  C13     0.00   0.0  0
 0AE  CONST_74  C33  C24  N25  C26     0.00   0.0  0
 0AE  CONST_75  N23  C24  N25  C26   180.00   0.0  0
 0AE  CONST_76  H48  N12  C11  C10     0.00   0.0  0
 0AE  CONST_77  H46  N25  C24  C33   180.00   0.0  0
 0AE  CONST_78  H48  N12  C11  C35   180.00   0.0  0
 0AE  CONST_79  H46  N25  C24  N23     0.00   0.0  0
 0AE  Var_01    N19  C17  C16  C15   -56.20  30.0  1
 0AE  Var_02    C14  C15  C16  C17    52.39  30.0  1
 0AE  Var_03    C33  C20  N19  C17    -3.76  30.0  2
 0AE  Var_04    N21  C20  N19  C17   178.02  30.0  2
 0AE  Var_05    C14  C18  N19  C17   -60.38  30.0  1
 0AE  Var_06    C16  C17  N19  C20   -93.20  30.0  1
 0AE  Var_07    C14  C18  N19  C20    94.57  30.0  1
 0AE  Var_08    C43  C44  C41  C04   150.09  30.0  1
 0AE  Var_09    N05  C40  C41  C04   -14.75  30.0  3
 0AE  Var_10    C43  C42  C41  C04  -151.75  30.0  1
 0AE  Var_11    C18  N19  C17  C16    61.37  30.0  1
 0AE  Var_12    C33  C20  N19  C18  -156.17  30.0  2
 0AE  Var_13    N21  C20  N19  C18    25.61  30.0  2
 0AE  Var_14    C43  C44  C41  C40  -100.41  30.0  1
 0AE  Var_15    C43  C42  C41  C40   102.77  30.0  1
 0AE  Var_16    C42  C43  C44  C41   -18.86  30.0  1
 0AE  Var_17    N05  C40  C41  C42   111.44  30.0  3
 0AE  Var_18    N05  C40  C41  C44  -144.46  30.0  3
 0AE  Var_19    N05  C06  C07  C08    78.98  30.0  2
 0AE  Var_20    N05  C06  C07  C39  -100.63  30.0  2
 0AE  Var_21    H5   C17  C16  C15    61.98  30.0  1
 0AE  Var_22    H6   C17  C16  C15   179.18  30.0  1
 0AE  Var_23    H3   C15  C16  C17   174.98  30.0  1
 0AE  Var_24    H4   C15  C16  C17   -68.64  30.0  1
 0AE  Var_25    H25  C18  N19  C17    59.66  30.0  1
 0AE  Var_26    H26  C18  N19  C17   177.17  30.0  1
 0AE  Var_27    H5   C17  N19  C20   147.31  30.0  1
 0AE  Var_28    H6   C17  N19  C20    32.08  30.0  1
 0AE  Var_29    H25  C18  N19  C20  -145.39  30.0  1
 0AE  Var_30    H26  C18  N19  C20   -27.88  30.0  1
 0AE  Var_31    H43  C44  C41  C04   -88.57  30.0  1
 0AE  Var_32    H44  C44  C41  C04    37.20  30.0  1
 0AE  Var_33    H37  C40  C41  C04  -131.21  30.0  3
 0AE  Var_34    H38  C40  C41  C04    96.09  30.0  3
 0AE  Var_35    H39  C42  C41  C04   -39.40  30.0  1
 0AE  Var_36    H40  C42  C41  C04    87.19  30.0  1
 0AE  Var_37    H23  C16  C15  C14   -69.10  30.0  1
 0AE  Var_38    H24  C16  C15  C14   173.01  30.0  1
 0AE  Var_39    H5   C17  N19  C18   -58.12  30.0  1
 0AE  Var_40    H6   C17  N19  C18  -173.35  30.0  1
 0AE  Var_41    H43  C44  C41  C40    20.93  30.0  1
 0AE  Var_42    H44  C44  C41  C40   146.70  30.0  1
 0AE  Var_43    H39  C42  C41  C40  -144.88  30.0  1
 0AE  Var_44    H40  C42  C41  C40   -18.29  30.0  1
 0AE  Var_45    H41  C43  C44  C41    94.24  30.0  1
 0AE  Var_46    H42  C43  C44  C41  -139.03  30.0  1
 0AE  Var_47    H41  C43  C42  C41   -94.26  30.0  1
 0AE  Var_48    H42  C43  C42  C41   139.11  30.0  1
 0AE  Var_49    H43  C44  C41  C42   140.22  30.0  1
 0AE  Var_50    H44  C44  C41  C42   -94.02  30.0  1
 0AE  Var_51    H37  C40  C41  C42    -5.02  30.0  3
 0AE  Var_52    H38  C40  C41  C42  -137.72  30.0  3
 0AE  Var_53    H43  C44  C43  C42  -138.83  30.0  1
 0AE  Var_54    H44  C44  C43  C42    93.50  30.0  1
 0AE  Var_55    H37  C40  C41  C44    99.08  30.0  3
 0AE  Var_56    H38  C40  C41  C44   -33.62  30.0  3
 0AE  Var_57    H39  C42  C41  C44    93.46  30.0  1
 0AE  Var_58    H40  C42  C41  C44  -139.95  30.0  1
 0AE  Var_59    H39  C42  C43  C44   -94.13  30.0  1
 0AE  Var_60    H40  C42  C43  C44   138.76  30.0  1
 0AE  Var_61    H23  C16  C17  N19    65.95  30.0  1
 0AE  Var_62    H24  C16  C17  N19  -177.05  30.0  1
 0AE  Var_63    C27  C26  N25  C24    64.44  30.0  2
 0AE  Var_64    N25  C26  C27  C28    36.20  30.0  2
 0AE  Var_65    C14  C13  N12  C11  -103.44  30.0  3
 0AE  Var_66    N25  C26  C27  C32  -144.38  30.0  2
 0AE  Var_67    H8   C26  C27  C28   160.56  30.0  2
 0AE  Var_68    H9   C26  C27  C28   -83.91  30.0  2
 0AE  Var_69    H19  C06  C07  C08   -40.29  30.0  2
 0AE  Var_70    H20  C06  C07  C08  -162.02  30.0  2
 0AE  Var_71    H8   C26  C27  C32   -20.02  30.0  2
 0AE  Var_72    H9   C26  C27  C32    95.52  30.0  2
 0AE  Var_73    H19  C06  C07  C39   140.10  30.0  2
 0AE  Var_74    H20  C06  C07  C39    18.37  30.0  2
 0AE  Var_75    H8   C26  N25  C24   -59.28  30.0  2
 0AE  Var_76    H9   C26  N25  C24  -174.02  30.0  2
 0AE  Var_77    H15  C03  C02  C04    65.08  30.0  3
 0AE  Var_78    H16  C03  C02  C04  -175.88  30.0  3
 0AE  Var_79    H17  C03  C02  C04   -56.63  30.0  3
 0AE  Var_80    H11  C01  C02  C04   -57.05  30.0  3
 0AE  Var_81    H12  C01  C02  C04    63.77  30.0  3
 0AE  Var_82    H13  C01  C02  C04  -177.09  30.0  3
 0AE  Var_83    H1   C13  N12  C11    20.29  30.0  3
 0AE  Var_84    H2   C13  N12  C11   136.08  30.0  3
 0AE  Var_85    H48  N12  C13  C14    96.21  30.0  2
 0AE  Var_86    H46  N25  C26  C27  -105.49  30.0  3
 0AE  Var_87    H15  C03  C02  C01  -173.68  30.0  3
 0AE  Var_88    H16  C03  C02  C01   -54.64  30.0  3
 0AE  Var_89    H17  C03  C02  C01    64.61  30.0  3
 0AE  Var_90    H11  C01  C02  C03   179.47  30.0  3
 0AE  Var_91    H12  C01  C02  C03   -59.71  30.0  3
 0AE  Var_92    H13  C01  C02  C03    59.44  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
 0AE  chir_01  C04  C02  N05  C41  positiv
 0AE  chir_02  C14  C15  C18  O34  negativ
 0AE  chir_03  N05  C04  C06  C40  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
 0AE  plan-1  N12  0.020
 0AE  plan-1  C13  0.020
 0AE  plan-1  C11  0.020
 0AE  plan-1  H48  0.020
 0AE  plan-2  C24  0.020
 0AE  plan-2  C26  0.020
 0AE  plan-2  N25  0.020
 0AE  plan-2  H46  0.020
 0AE  plan-3  C26  0.020
 0AE  plan-3  C28  0.020
 0AE  plan-3  C27  0.020
 0AE  plan-3  C29  0.020
 0AE  plan-3  C30  0.020
 0AE  plan-3  C31  0.020
 0AE  plan-3  C32  0.020
 0AE  plan-3  H27  0.020
 0AE  plan-3  H28  0.020
 0AE  plan-3  H29  0.020
 0AE  plan-3  H30  0.020
 0AE  plan-3  H10  0.020
 0AE  plan-4  C20  0.020
 0AE  plan-4  C22  0.020
 0AE  plan-4  C24  0.020
 0AE  plan-4  C33  0.020
 0AE  plan-4  N19  0.020
 0AE  plan-4  N21  0.020
 0AE  plan-4  N23  0.020
 0AE  plan-4  N25  0.020
 0AE  plan-4  H7   0.020
 0AE  plan-4  H31  0.020
 0AE  plan-5  C10  0.020
 0AE  plan-5  N12  0.020
 0AE  plan-5  C06  0.020
 0AE  plan-5  C07  0.020
 0AE  plan-5  C08  0.020
 0AE  plan-5  C09  0.020
 0AE  plan-5  C11  0.020
 0AE  plan-5  C35  0.020
 0AE  plan-5  C36  0.020
 0AE  plan-5  C37  0.020
 0AE  plan-5  C38  0.020
 0AE  plan-5  C39  0.020
 0AE  plan-5  H21  0.020
 0AE  plan-5  H22  0.020
 0AE  plan-5  H32  0.020
 0AE  plan-5  H33  0.020
 0AE  plan-5  H34  0.020
 0AE  plan-5  H36  0.020

