# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 02:33:10 2021
#   Inital geometry file: a 228 line input string
#   Ligand name: 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC(=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
 DE0  DE0  1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine  ligand  98  46  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DE0
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
 DE0  C10  C  C     0   0.550   8.6959  -14.9359   5.7981
 DE0  C13  C  CH2   0  -0.471   6.5002  -13.9258   6.4535
 DE0  C15  C  CH2   0  -0.440   4.2841  -15.0879   6.5660
 DE0  C20  C  CH2   0  -0.447   1.4979  -14.3356   1.3772
 DE0  C21  C  CH2   0  -0.436   1.0870  -13.1617   0.4904
 DE0  C22  C  CH2   0  -0.441   0.0660  -12.2047   1.0932
 DE0  C26  C  C     0   0.557   3.0369  -11.8306   3.5093
 DE0  C28  C  CH1   0  -0.159   3.8678  -10.6318   3.0539
 DE0  C01  C  CR16  0  -0.302  10.9507  -12.6097   1.5462
 DE0  C02  C  CR6   0   0.102  10.0159  -13.6006   1.8396
 DE0  C03  C  CH2   0  -0.322  10.4648  -14.9370   2.3651
 DE0  C05  C  C     0   0.512  11.5210  -15.8442   4.3446
 DE0  C07  C  CH2   0  -0.547  11.8881  -15.6064   5.7954
 DE0  C08  C  CH2   0  -0.313  10.7290  -15.9214   6.7509
 DE0  C12  C  CH1   0  -0.157   7.8395  -13.6755   5.7423
 DE0  C14  C  CH2   0  -0.426   5.5011  -14.7915   5.6977
 DE0  C16  C  CH2   0  -0.296   3.1572  -15.8128   5.8407
 DE0  C18  C  C     0   0.592   2.6111  -15.0919   3.5359
 DE0  C19  C  CH1   0  -0.251   1.9898  -13.9232   2.7595
 DE0  C23  C  CH2   0  -0.269  -0.2214  -11.0302   0.1690
 DE0  C29  C  CH2   0  -0.480   2.8917   -9.5415   2.6042
 DE0  C30  C  CH2   0  -0.427   3.5597   -8.2021   2.3102
 DE0  C31  C  CH2   0  -0.437   2.5562   -7.0577   2.2042
 DE0  C32  C  CH2   0  -0.289   1.5603   -7.2116   1.0634
 DE0  C35  C  C     0   0.561   5.9862  -11.5479   2.2169
 DE0  C37  C  CH2   0  -0.695   6.7787  -11.8269   0.9506
 DE0  C38  C  CR6   0   0.186   8.2360  -12.0906   1.1847
 DE0  C39  C  CR16  0  -0.334   8.6684  -13.3271   1.6579
 DE0  C40  C  CR16  0  -0.326   9.1816  -11.1115   0.9091
 DE0  C41  C  CR16  0  -0.227  10.5353  -11.3702   1.0895
 DE0  N04  N  NH1   0  -0.660  11.0300  -14.7871   3.6895
 DE0  N09  N  NH1   0  -0.611   9.6844  -14.9287   6.7045
 DE0  N17  N  NH1   0  -0.626   2.5028  -14.9670   4.8659
 DE0  N24  N  NH2   0  -0.796  -1.1186  -10.0720   0.7971
 DE0  N25  N  NH1   0  -0.623   2.9697  -12.8606   2.6550
 DE0  N33  N  NH2   0  -0.800   0.6965   -6.0406   0.9757
 DE0  N34  N  NH1   0  -0.675   4.7954  -10.9398   1.9938
 DE0  N43  N  NH1   0  -0.678   8.4724  -12.5297   6.3689
 DE0  N45  N  N     0  -0.699  10.2188  -12.3250   4.8803
 DE0  N46  N  NH2   0  -0.843   9.4413  -10.4614   6.1053
 DE0  O06  O  O     0  -0.526  11.6670  -16.9483   3.8248
 DE0  O11  O  O     0  -0.500   8.4437  -15.8957   5.0816
 DE0  O27  O  O     0  -0.493   2.4043  -11.7781   4.5549
 DE0  O36  O  O     0  -0.430   6.3472  -11.8757   3.3296
 DE0  O42  O  O     0  -0.492   3.1716  -16.0211   2.9741
 DE0  H1   H  HCH2  0   0.231   6.6941  -14.3499   7.4447
 DE0  H2   H  HCH2  0   0.238   6.0273  -12.9535   6.6265
 DE0  H3   H  HCH2  0   0.229   4.5911  -15.7005   7.4189
 DE0  H4   H  HCH2  0   0.219   3.8913  -14.1577   6.9920
 DE0  H5   H  HCH2  0   0.246   0.6544  -15.0171   1.5137
 DE0  H6   H  HCH2  0   0.244   2.2754  -14.9085   0.8668
 DE0  H7   H  HCH2  0   0.236   0.6898  -13.5702  -0.4432
 DE0  H8   H  HCH2  0   0.207   1.9765  -12.5936   0.1988
 DE0  H9   H  HCH2  0   0.219   0.4191  -11.8033   2.0478
 DE0  H10  H  HCH2  0   0.221  -0.8634  -12.7424   1.3121
 DE0  H11  H  HCH1  0   0.279   4.4190  -10.2737   3.9266
 DE0  H12  H  HCR6  0   0.245  12.0077  -12.8113   1.6775
 DE0  H13  H  HCH2  0   0.236   9.6170  -15.6290   2.3829
 DE0  H14  H  HCH2  0   0.239  11.2121  -15.3688   1.6941
 DE0  H15  H  HCH2  0   0.257  12.7276  -16.2569   6.0455
 DE0  H16  H  HCH2  0   0.248  12.2089  -14.5755   5.9596
 DE0  H17  H  HCH2  0   0.249  10.3105  -16.9037   6.5344
 DE0  H18  H  HCH2  0   0.262  11.1157  -15.9558   7.7691
 DE0  H19  H  HCH1  0   0.304   7.6593  -13.4668   4.6834
 DE0  H20  H  HCH2  0   0.233   5.2083  -14.2650   4.7848
 DE0  H21  H  HCH2  0   0.232   5.9571  -15.7321   5.3855
 DE0  H22  H  HCH2  0   0.249   2.4123  -16.1496   6.5647
 DE0  H23  H  HCH2  0   0.243   3.5317  -16.6994   5.3302
 DE0  H24  H  HCH1  0   0.277   1.1465  -13.5321   3.3335
 DE0  H25  H  HCH2  0   0.194  -0.5904  -11.4112  -0.7944
 DE0  H26  H  HCH2  0   0.207   0.7206  -10.5166  -0.0488
 DE0  H27  H  HCH2  0   0.258   2.1518   -9.4042   3.3953
 DE0  H28  H  HCH2  0   0.242   2.3419   -9.8978   1.7274
 DE0  H29  H  HCH2  0   0.222   4.1463   -8.2558   1.3883
 DE0  H30  H  HCH2  0   0.234   4.2706   -7.9792   3.1110
 DE0  H31  H  HCH2  0   0.227   3.0963   -6.1167   2.0705
 DE0  H32  H  HCH2  0   0.215   2.0125   -6.9701   3.1519
 DE0  H33  H  HCH2  0   0.205   0.9965   -8.1483   1.1810
 DE0  H34  H  HCH2  0   0.210   2.1117   -7.3019   0.1227
 DE0  H35  H  HCH2  0   0.282   6.6512  -10.9984   0.2502
 DE0  H36  H  HCH2  0   0.297   6.3123  -12.6950   0.4724
 DE0  H37  H  HCR6  0   0.231   7.9377  -14.0963   1.8820
 DE0  H38  H  HCR6  0   0.245   8.8617  -10.1448   0.5376
 DE0  H39  H  HCR6  0   0.248  11.2658  -10.6042   0.8611
 DE0  H40  H  HNH1  0   0.461  10.7510  -13.9404   4.2118
 DE0  H41  H  HNH1  0   0.399   9.8554  -14.0535   7.1759
 DE0  H42  H  HNH1  0   0.395   2.0775  -14.1224   5.2178
 DE0  H43  H  HNH2  0   0.344  -1.2526   -9.2811   0.1807
 DE0  H44  H  HNH2  0   0.338  -2.0346  -10.4915   0.9029
 DE0  H46  H  HNH1  0   0.398   3.5639  -12.8523   1.8413
 DE0  H47  H  HNH2  0   0.344   0.0737   -6.1393   0.1840
 DE0  H48  H  HNH2  0   0.337   0.0950   -6.0134   1.7903
 DE0  H50  H  HNH1  0   0.408   4.5702  -10.6394   1.0580
 DE0  H51  H  HNH1  0   0.388   7.8855  -12.0216   7.0111
 DE0  H52  H  H     0   0.328  10.7817  -11.6384   4.3943
 DE0  H53  H  HNH2  0   0.389   8.5590  -10.0178   6.3075
 DE0  H54  H  HNH2  0   0.388  10.0712   -9.8602   5.5997
 DE0  C44  C  C     0   0.608   9.4114  -11.7755   5.7096

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
 DE0  N33  C32  single    1.458  0.020  1.458
 DE0  C32  C31  single    1.522  0.020  1.522
 DE0  C23  N24  single    1.455  0.020  1.455
 DE0  C23  C22  single    1.522  0.020  1.522
 DE0  C21  C22  single    1.524  0.020  1.524
 DE0  C21  C20  single    1.527  0.020  1.527
 DE0  C40  C41  aromatic  1.390  0.020  1.390
 DE0  C40  C38  single    1.389  0.020  1.389
 DE0  C37  C38  single    1.499  0.020  1.499
 DE0  C37  C35  single    1.520  0.020  1.520
 DE0  C41  C01  aromatic  1.385  0.020  1.385
 DE0  C31  C30  single    1.526  0.020  1.526
 DE0  C38  C39  aromatic  1.393  0.020  1.393
 DE0  C01  C02  single    1.394  0.020  1.394
 DE0  C39  C02  aromatic  1.387  0.020  1.387
 DE0  C30  C29  single    1.525  0.020  1.525
 DE0  C02  C03  single    1.504  0.020  1.504
 DE0  N34  C35  single    1.355  0.020  1.355
 DE0  N34  C28  single    1.442  0.020  1.442
 DE0  C20  C19  single    1.524  0.020  1.524
 DE0  C03  N04  single    1.448  0.020  1.448
 DE0  C29  C28  single    1.531  0.020  1.531
 DE0  C35  O36  double    1.215  0.020  1.215
 DE0  O06  C05  double    1.229  0.020  1.229
 DE0  N25  C19  single    1.449  0.020  1.449
 DE0  N25  C26  single    1.340  0.020  1.340
 DE0  C28  C26  single    1.528  0.020  1.528
 DE0  C19  C18  single    1.535  0.020  1.535
 DE0  C26  O27  double    1.223  0.020  1.223
 DE0  N04  C05  single    1.337  0.020  1.337
 DE0  C05  C07  single    1.515  0.020  1.515
 DE0  O42  C18  double    1.222  0.020  1.222
 DE0  O11  C10  double    1.224  0.020  1.224
 DE0  C18  N17  single    1.340  0.020  1.340
 DE0  N45  C44  double    1.281  0.020  1.281
 DE0  C07  C08  single    1.535  0.020  1.535
 DE0  C10  C12  single    1.525  0.020  1.525
 DE0  C10  N09  single    1.341  0.020  1.341
 DE0  C08  N09  single    1.442  0.020  1.442
 DE0  N17  C16  single    1.447  0.020  1.447
 DE0  C12  N43  single    1.451  0.020  1.451
 DE0  C12  C13  single    1.537  0.020  1.537
 DE0  C44  N43  single    1.373  0.020  1.373
 DE0  C44  N46  single    1.373  0.020  1.373
 DE0  C14  C13  single    1.523  0.020  1.523
 DE0  C14  C15  single    1.524  0.020  1.524
 DE0  C16  C15  single    1.524  0.020  1.524
 DE0  C13  H1   single    0.970  0.020  1.090
 DE0  C13  H2   single    0.970  0.020  1.090
 DE0  C15  H3   single    0.970  0.020  1.090
 DE0  C15  H4   single    0.970  0.020  1.090
 DE0  C20  H5   single    0.970  0.020  1.090
 DE0  C20  H6   single    0.970  0.020  1.090
 DE0  C21  H7   single    0.970  0.020  1.090
 DE0  C21  H8   single    0.970  0.020  1.090
 DE0  C22  H9   single    0.970  0.020  1.090
 DE0  C22  H10  single    0.970  0.020  1.090
 DE0  C28  H11  single    0.970  0.020  1.090
 DE0  C01  H12  single    0.930  0.020  1.080
 DE0  C03  H13  single    0.970  0.020  1.090
 DE0  C03  H14  single    0.970  0.020  1.090
 DE0  C07  H15  single    0.970  0.020  1.090
 DE0  C07  H16  single    0.970  0.020  1.090
 DE0  C08  H17  single    0.970  0.020  1.090
 DE0  C08  H18  single    0.970  0.020  1.090
 DE0  C12  H19  single    0.970  0.020  1.090
 DE0  C14  H20  single    0.970  0.020  1.090
 DE0  C14  H21  single    0.970  0.020  1.090
 DE0  C16  H22  single    0.970  0.020  1.090
 DE0  C16  H23  single    0.970  0.020  1.090
 DE0  C19  H24  single    0.970  0.020  1.090
 DE0  C23  H25  single    0.970  0.020  1.090
 DE0  C23  H26  single    0.970  0.020  1.090
 DE0  C29  H27  single    0.970  0.020  1.090
 DE0  C29  H28  single    0.970  0.020  1.090
 DE0  C30  H29  single    0.970  0.020  1.090
 DE0  C30  H30  single    0.970  0.020  1.090
 DE0  C31  H31  single    0.970  0.020  1.090
 DE0  C31  H32  single    0.970  0.020  1.090
 DE0  C32  H33  single    0.970  0.020  1.090
 DE0  C32  H34  single    0.970  0.020  1.090
 DE0  C37  H35  single    0.970  0.020  1.090
 DE0  C37  H36  single    0.970  0.020  1.090
 DE0  C39  H37  single    0.930  0.020  1.080
 DE0  C40  H38  single    0.930  0.020  1.080
 DE0  C41  H39  single    0.930  0.020  1.080
 DE0  N04  H40  single    0.890  0.020  1.040
 DE0  N09  H41  single    0.860  0.020  1.020
 DE0  N17  H42  single    0.860  0.020  1.020
 DE0  N24  H43  single    0.890  0.020  1.040
 DE0  N24  H44  single    0.890  0.020  1.040
 DE0  N25  H46  single    0.860  0.020  1.020
 DE0  N33  H47  single    0.890  0.020  1.040
 DE0  N33  H48  single    0.890  0.020  1.040
 DE0  N34  H50  single    0.860  0.020  1.020
 DE0  N43  H51  single    0.890  0.020  1.040
 DE0  N45  H52  single    0.890  0.020  1.040
 DE0  N46  H53  single    0.890  0.020  1.040
 DE0  N46  H54  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
 DE0  O11  C10  N09  123.48  3.000
 DE0  N09  C10  C12  115.74  3.000
 DE0  O11  C10  C12  120.73  3.000
 DE0  H2   C13  H1   106.10  3.000
 DE0  H2   C13  C14  107.45  3.000
 DE0  H1   C13  C14  110.19  3.000
 DE0  H2   C13  C12  107.75  3.000
 DE0  H1   C13  C12  109.12  3.000
 DE0  C14  C13  C12  115.76  3.000
 DE0  H4   C15  H3   105.83  3.000
 DE0  H4   C15  C16  108.89  3.000
 DE0  H3   C15  C16  108.19  3.000
 DE0  H4   C15  C14  110.04  3.000
 DE0  H3   C15  C14  109.21  3.000
 DE0  C16  C15  C14  114.33  3.000
 DE0  H6   C20  H5   106.30  3.000
 DE0  H6   C20  C19  109.63  3.000
 DE0  H5   C20  C19  107.73  3.000
 DE0  H6   C20  C21  108.86  3.000
 DE0  H5   C20  C21  110.13  3.000
 DE0  C19  C20  C21  113.91  3.000
 DE0  H8   C21  H7   105.16  3.000
 DE0  H8   C21  C22  108.90  3.000
 DE0  H7   C21  C22  109.20  3.000
 DE0  H8   C21  C20  109.56  3.000
 DE0  H7   C21  C20  107.83  3.000
 DE0  C22  C21  C20  115.68  3.000
 DE0  H10  C22  H9   106.22  3.000
 DE0  H10  C22  C23  109.87  3.000
 DE0  H9   C22  C23  107.92  3.000
 DE0  H10  C22  C21  109.82  3.000
 DE0  H9   C22  C21  111.06  3.000
 DE0  C23  C22  C21  111.78  3.000
 DE0  O27  C26  N25  123.51  3.000
 DE0  O27  C26  C28  120.15  3.000
 DE0  N25  C26  C28  116.13  3.000
 DE0  H11  C28  N34  109.44  3.000
 DE0  H11  C28  C29  108.83  3.000
 DE0  N34  C28  C29  110.26  3.000
 DE0  H11  C28  C26  107.07  3.000
 DE0  C29  C28  C26  107.43  3.000
 DE0  N34  C28  C26  113.66  3.000
 DE0  H12  C01  C41  119.93  3.000
 DE0  H12  C01  C02  119.76  3.000
 DE0  C41  C01  C02  120.31  3.000
 DE0  C39  C02  C03  120.72  3.000
 DE0  C03  C02  C01  120.33  3.000
 DE0  C39  C02  C01  118.95  3.000
 DE0  H14  C03  H13  106.84  3.000
 DE0  H14  C03  N04  109.61  3.000
 DE0  H13  C03  N04  110.67  3.000
 DE0  H14  C03  C02  109.90  3.000
 DE0  H13  C03  C02  109.64  3.000
 DE0  N04  C03  C02  110.12  3.000
 DE0  O06  C05  N04  123.14  3.000
 DE0  N04  C05  C07  115.72  3.000
 DE0  O06  C05  C07  121.14  3.000
 DE0  H16  C07  H15  107.59  3.000
 DE0  H16  C07  C08  108.79  3.000
 DE0  H15  C07  C08  108.42  3.000
 DE0  H16  C07  C05  111.30  3.000
 DE0  H15  C07  C05  108.19  3.000
 DE0  C08  C07  C05  112.39  3.000
 DE0  H18  C08  H17  107.07  3.000
 DE0  H18  C08  N09  107.99  3.000
 DE0  H17  C08  N09  109.64  3.000
 DE0  H18  C08  C07  108.68  3.000
 DE0  H17  C08  C07  110.58  3.000
 DE0  N09  C08  C07  112.69  3.000
 DE0  H19  C12  N43  109.82  3.000
 DE0  H19  C12  C13  109.59  3.000
 DE0  N43  C12  C13  107.99  3.000
 DE0  H19  C12  C10  106.60  3.000
 DE0  C13  C12  C10  109.75  3.000
 DE0  N43  C12  C10  113.07  3.000
 DE0  H21  C14  H20  106.74  3.000
 DE0  H21  C14  C15  109.22  3.000
 DE0  H20  C14  C15  110.81  3.000
 DE0  H21  C14  C13  110.98  3.000
 DE0  H20  C14  C13  108.44  3.000
 DE0  C15  C14  C13  110.59  3.000
 DE0  H23  C16  H22  107.11  3.000
 DE0  H23  C16  N17  108.39  3.000
 DE0  H22  C16  N17  108.57  3.000
 DE0  H23  C16  C15  110.86  3.000
 DE0  H22  C16  C15  109.62  3.000
 DE0  N17  C16  C15  112.15  3.000
 DE0  O42  C18  N17  124.34  3.000
 DE0  N17  C18  C19  113.48  3.000
 DE0  O42  C18  C19  122.16  3.000
 DE0  H24  C19  N25  107.30  3.000
 DE0  H24  C19  C18  108.63  3.000
 DE0  N25  C19  C18  108.73  3.000
 DE0  H24  C19  C20  108.92  3.000
 DE0  C18  C19  C20  112.55  3.000
 DE0  N25  C19  C20  110.56  3.000
 DE0  H26  C23  H25  106.08  3.000
 DE0  H26  C23  N24  107.90  3.000
 DE0  H25  C23  N24  113.54  3.000
 DE0  H26  C23  C22  108.69  3.000
 DE0  H25  C23  C22  109.15  3.000
 DE0  N24  C23  C22  111.25  3.000
 DE0  H28  C29  H27  106.31  3.000
 DE0  H28  C29  C30  110.58  3.000
 DE0  H27  C29  C30  109.02  3.000
 DE0  H28  C29  C28  108.88  3.000
 DE0  H27  C29  C28  107.99  3.000
 DE0  C30  C29  C28  113.75  3.000
 DE0  H30  C30  H29  106.17  3.000
 DE0  H30  C30  C31  109.00  3.000
 DE0  H29  C30  C31  109.32  3.000
 DE0  H30  C30  C29  108.81  3.000
 DE0  H29  C30  C29  110.74  3.000
 DE0  C31  C30  C29  112.58  3.000
 DE0  H32  C31  H31  106.38  3.000
 DE0  H32  C31  C32  109.36  3.000
 DE0  H31  C31  C32  108.58  3.000
 DE0  H32  C31  C30  109.03  3.000
 DE0  H31  C31  C30  109.22  3.000
 DE0  C32  C31  C30  113.99  3.000
 DE0  H34  C32  H33  106.26  3.000
 DE0  H34  C32  N33  108.25  3.000
 DE0  H33  C32  N33  112.77  3.000
 DE0  H34  C32  C31  108.84  3.000
 DE0  H33  C32  C31  109.96  3.000
 DE0  N33  C32  C31  110.59  3.000
 DE0  O36  C35  N34  122.20  3.000
 DE0  O36  C35  C37  123.97  3.000
 DE0  N34  C35  C37  113.79  3.000
 DE0  H36  C37  H35  105.75  3.000
 DE0  H36  C37  C38  110.03  3.000
 DE0  H35  C37  C38  110.30  3.000
 DE0  H36  C37  C35  106.69  3.000
 DE0  H35  C37  C35  109.53  3.000
 DE0  C38  C37  C35  114.15  3.000
 DE0  C40  C38  C39  118.81  3.000
 DE0  C39  C38  C37  120.73  3.000
 DE0  C40  C38  C37  120.45  3.000
 DE0  H37  C39  C38  119.39  3.000
 DE0  H37  C39  C02  119.19  3.000
 DE0  C38  C39  C02  121.41  3.000
 DE0  H38  C40  C41  119.86  3.000
 DE0  H38  C40  C38  119.73  3.000
 DE0  C41  C40  C38  120.41  3.000
 DE0  H39  C41  C40  119.86  3.000
 DE0  H39  C41  C01  120.03  3.000
 DE0  C40  C41  C01  120.10  3.000
 DE0  H40  N04  C05  119.96  3.000
 DE0  H40  N04  C03  116.23  3.000
 DE0  C05  N04  C03  120.64  3.000
 DE0  H41  N09  C08  117.35  3.000
 DE0  H41  N09  C10  116.45  3.000
 DE0  C08  N09  C10  123.51  3.000
 DE0  H42  N17  C18  117.27  3.000
 DE0  H42  N17  C16  116.41  3.000
 DE0  C18  N17  C16  125.28  3.000
 DE0  H44  N24  H43  105.52  3.000
 DE0  H44  N24  C23  109.26  3.000
 DE0  H43  N24  C23  109.48  3.000
 DE0  H46  N25  C19  117.59  3.000
 DE0  H46  N25  C26  118.61  3.000
 DE0  C19  N25  C26  123.48  3.000
 DE0  H48  N33  H47  105.44  3.000
 DE0  H48  N33  C32  108.97  3.000
 DE0  H47  N33  C32  109.48  3.000
 DE0  H50  N34  C35  118.86  3.000
 DE0  H50  N34  C28  118.36  3.000
 DE0  C35  N34  C28  122.68  3.000
 DE0  H51  N43  C44  115.31  3.000
 DE0  H51  N43  C12  114.79  3.000
 DE0  C44  N43  C12  121.64  3.000
 DE0  H52  N45  C44  111.73  3.000
 DE0  H54  N46  H53  112.67  3.000
 DE0  H54  N46  C44  116.14  3.000
 DE0  H53  N46  C44  117.39  3.000
 DE0  N46  C44  N45  125.69  3.000
 DE0  N46  C44  N43  113.72  3.000
 DE0  N45  C44  N43  120.41  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
 DE0  CONST_01  C38  C40  C41  C01     0.00   0.0  0
 DE0  CONST_02  C38  C39  C02  C01     0.00   0.0  0
 DE0  CONST_03  C40  C41  C01  C02     0.00   0.0  0
 DE0  CONST_04  C40  C38  C39  C02     0.00   0.0  0
 DE0  CONST_05  C41  C40  C38  C39     0.00   0.0  0
 DE0  CONST_06  C41  C01  C02  C39     0.00   0.0  0
 DE0  CONST_07  C37  C35  N34  C28   180.00   0.0  0
 DE0  CONST_09  C07  C05  N04  C03   180.00   0.0  0
 DE0  CONST_10  C12  C10  N09  C08   180.00   0.0  0
 DE0  CONST_11  C19  C18  N17  C16   180.00   0.0  0
 DE0  CONST_12  O36  C35  N34  C28     0.00   0.0  0
 DE0  CONST_13  O06  C05  N04  C03     0.00   0.0  0
 DE0  CONST_14  O11  C10  N09  C08     0.00   0.0  0
 DE0  CONST_15  O42  C18  N17  C16     0.00   0.0  0
 DE0  CONST_16  O27  C26  N25  C19     0.00   0.0  0
 DE0  CONST_17  H38  C40  C41  C01   180.00   0.0  0
 DE0  CONST_18  H37  C39  C02  C01   180.00   0.0  0
 DE0  CONST_19  H39  C41  C01  C02   180.00   0.0  0
 DE0  CONST_20  H12  C01  C02  C03     0.00   0.0  0
 DE0  CONST_21  H46  N25  C26  C28     0.00   0.0  0
 DE0  CONST_22  H40  N04  C05  C07     0.00   0.0  0
 DE0  CONST_23  H41  N09  C10  C12     0.00   0.0  0
 DE0  CONST_24  H42  N17  C18  C19     0.00   0.0  0
 DE0  CONST_25  H50  N34  C35  C37     0.00   0.0  0
 DE0  CONST_28  H52  N45  C44  N43   180.00   0.0  0
 DE0  CONST_30  H54  N46  C44  N43   180.00   0.0  0
 DE0  CONST_31  H51  N43  C44  N45   180.00   0.0  0
 DE0  Var_01    C07  C08  N09  C10    84.33  30.0  1
 DE0  Var_02    C16  C15  C14  C13   173.28  30.0  1
 DE0  Var_03    C12  C13  C14  C15   173.88  30.0  1
 DE0  Var_04    C18  N17  C16  C15   108.44  30.0  1
 DE0  Var_05    N04  C03  C02  C01    67.00  30.0  1
 DE0  Var_06    C05  N04  C03  C02  -178.68  30.0  1
 DE0  Var_07    N09  C08  C07  C05   -73.29  30.0  1
 DE0  Var_08    N04  C05  C07  C08    91.70  30.0  1
 DE0  Var_09    N17  C16  C15  C14   -69.78  30.0  1
 DE0  Var_10    C40  C38  C37  C35  -103.50  30.0  1
 DE0  Var_11    N34  C35  C37  C38   161.85  30.0  1
 DE0  Var_12    C19  C20  C21  C22   -53.66  30.0  3
 DE0  Var_13    C31  C30  C29  C28  -165.79  30.0  1
 DE0  Var_14    C23  C22  C21  C20   176.85  30.0  3
 DE0  Var_15    N24  C23  C22  C21  -175.64  30.0  1
 DE0  Var_16    C32  C31  C30  C29   -62.69  30.0  1
 DE0  Var_17    N33  C32  C31  C30  -176.26  30.0  1
 DE0  Var_18    H43  N24  C23  C22   177.05  30.0  3
 DE0  Var_19    H47  N33  C32  C31   177.12  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
 DE0  chir_01  C28  N34  C29  C26  negativ
 DE0  chir_02  C12  C10  N43  C13  positiv
 DE0  chir_03  C19  C20  N25  C18  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
 DE0  plan-1  C01  0.020
 DE0  plan-1  C02  0.020
 DE0  plan-1  C03  0.020
 DE0  plan-1  C37  0.020
 DE0  plan-1  C38  0.020
 DE0  plan-1  C39  0.020
 DE0  plan-1  C40  0.020
 DE0  plan-1  C41  0.020
 DE0  plan-1  H12  0.020
 DE0  plan-1  H37  0.020
 DE0  plan-1  H38  0.020
 DE0  plan-1  H39  0.020
 DE0  plan-2  C12  0.020
 DE0  plan-2  N43  0.020
 DE0  plan-2  N45  0.020
 DE0  plan-2  N46  0.020
 DE0  plan-2  H51  0.020
 DE0  plan-2  H52  0.020
 DE0  plan-2  H53  0.020
 DE0  plan-2  H54  0.020
 DE0  plan-2  C44  0.020
 DE0  plan-3  C10  0.020
 DE0  plan-3  C08  0.020
 DE0  plan-3  C12  0.020
 DE0  plan-3  N09  0.020
 DE0  plan-3  O11  0.020
 DE0  plan-3  H41  0.020
 DE0  plan-4  C26  0.020
 DE0  plan-4  C28  0.020
 DE0  plan-4  C19  0.020
 DE0  plan-4  N25  0.020
 DE0  plan-4  O27  0.020
 DE0  plan-4  H46  0.020
 DE0  plan-5  C03  0.020
 DE0  plan-5  C05  0.020
 DE0  plan-5  C07  0.020
 DE0  plan-5  N04  0.020
 DE0  plan-5  O06  0.020
 DE0  plan-5  H40  0.020
 DE0  plan-6  C16  0.020
 DE0  plan-6  C18  0.020
 DE0  plan-6  C19  0.020
 DE0  plan-6  N17  0.020
 DE0  plan-6  O42  0.020
 DE0  plan-6  H42  0.020
 DE0  plan-7  C28  0.020
 DE0  plan-7  C35  0.020
 DE0  plan-7  C37  0.020
 DE0  plan-7  N34  0.020
 DE0  plan-7  O36  0.020
 DE0  plan-7  H50  0.020

