# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 15:34:13 2021
#   Inital geometry file: a 228 line input string
#   Ligand name: 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-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: C[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
#
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
 DV0  DV0  1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-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  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_DV0
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
 DV0  C10  C  CH1   0  -0.165   6.9496  -13.4069   5.5640
 DV0  C15  C  CH2   0  -0.467   5.7435  -13.8560   6.3979
 DV0  C17  C  CH2   0  -0.430   3.4302  -14.7730   6.5950
 DV0  C20  C  C     0   0.595   1.6149  -14.7653   3.6648
 DV0  C22  C  CH1   0  -0.245   0.7982  -13.7388   2.8748
 DV0  C26  C  CH2   0  -0.268  -2.6512  -11.7632   0.7198
 DV0  C01  C  CR16  0  -0.332   9.7974  -11.2172   0.8130
 DV0  C02  C  CR6   0   0.125   9.4373  -12.4458   1.3516
 DV0  C03  C  CH2   0  -0.345  10.4976  -13.3857   1.8722
 DV0  C05  C  C     0   0.521  10.1375  -15.3415   3.2969
 DV0  C06  C  CH1   0  -0.170   9.7117  -15.8440   4.6826
 DV0  C07  C  CH3   0  -0.687  10.9552  -16.1151   5.5220
 DV0  C09  C  C     0   0.555   7.6464  -14.5813   4.8888
 DV0  C16  C  CH2   0  -0.420   4.5975  -14.5211   5.6481
 DV0  C18  C  CH2   0  -0.299   2.2328  -15.4619   5.9544
 DV0  C23  C  CH2   0  -0.442   0.0563  -14.3973   1.7177
 DV0  C25  C  CH2   0  -0.442  -1.7615  -12.5887   1.6373
 DV0  C29  C  C     0   0.552   1.7967  -11.4939   2.9752
 DV0  C31  C  CH1   0  -0.172   2.7292  -10.5028   2.2768
 DV0  C32  C  CH2   0  -0.456   1.9053   -9.4786   1.4929
 DV0  C33  C  CH2   0  -0.422   2.7251   -8.2645   1.0750
 DV0  C34  C  CH2   0  -0.429   1.9141   -7.2623   0.2655
 DV0  C35  C  CH2   0  -0.272   2.7090   -6.0113  -0.0755
 DV0  C38  C  C     0   0.566   4.8389  -11.6842   1.8675
 DV0  C40  C  CH2   0  -0.681   5.6737  -12.3878   0.8146
 DV0  C41  C  CR6   0   0.170   7.1183  -11.9717   0.8363
 DV0  C42  C  CR16  0  -0.348   8.0921  -12.8050   1.3676
 DV0  C43  C  CR16  0  -0.308   7.4967  -10.7438   0.2954
 DV0  C44  C  CR16  0  -0.230   8.8301  -10.3680   0.2880
 DV0  N04  N  NH1   0  -0.660  10.1142  -14.0198   3.1098
 DV0  N08  N  NH1   0  -0.640   8.8451  -14.9318   5.3841
 DV0  N11  N  NH1   0  -0.673   7.8274  -12.6543   6.4374
 DV0  N13  N  N     0  -0.700   9.1902  -11.8586   4.7694
 DV0  N14  N  NH2   0  -0.837   9.0941  -10.7875   6.8780
 DV0  N19  N  NH1   0  -0.627   1.5365  -14.6310   4.9952
 DV0  N27  N  NH2   0  -0.800  -3.5724  -10.9386   1.4887
 DV0  N28  N  NH1   0  -0.622   1.6887  -12.7012   2.4025
 DV0  N36  N  NH2   0  -0.801   1.9061   -5.0800  -0.8552
 DV0  N37  N  NH1   0  -0.665   3.6907  -11.1374   1.4092
 DV0  O21  O  O     0  -0.494   2.2825  -15.6177   3.0980
 DV0  O30  O  O     0  -0.494   1.1653  -11.1491   3.9633
 DV0  O39  O  O     0  -0.449   5.1566  -11.6419   3.0419
 DV0  O45  O  O     0  -0.488   7.1379  -15.1595   3.9391
 DV0  O46  O  O     0  -0.518  10.5305  -16.1560   2.4671
 DV0  H1   H  HCH1  0   0.303   6.6024  -12.7781   4.7372
 DV0  H2   H  HCH2  0   0.234   6.0922  -14.5137   7.2018
 DV0  H3   H  HCH2  0   0.239   5.3524  -12.9580   6.8878
 DV0  H4   H  HCH2  0   0.225   3.7675  -15.4005   7.4262
 DV0  H5   H  HCH2  0   0.220   3.1018  -13.8300   7.0451
 DV0  H6   H  HCH1  0   0.278   0.0742  -13.2626   3.5364
 DV0  H7   H  HCH2  0   0.229  -1.2653  -14.0023   0.0947
 DV0  H8   H  HCH2  0   0.217  -0.0672  -12.7542   0.3231
 DV0  H9   H  HCH2  0   0.187  -3.1529  -12.4386   0.0113
 DV0  H10  H  HCH2  0   0.210  -2.0220  -11.1020   0.1169
 DV0  H11  H  HCR6  0   0.246  10.8394  -10.9188   0.8009
 DV0  H12  H  HCH2  0   0.258  10.6996  -14.1600   1.1306
 DV0  H13  H  HCH2  0   0.249  11.4325  -12.8332   2.0054
 DV0  H14  H  HCH1  0   0.266   9.1886  -16.7880   4.5124
 DV0  H15  H  HCH3  0   0.253  10.6793  -16.5523   6.4816
 DV0  H16  H  HCH3  0   0.252  11.6157  -16.8141   5.0124
 DV0  H17  H  HCH3  0   0.235  11.5120  -15.1954   5.7098
 DV0  H18  H  HCH2  0   0.234   4.2871  -13.8864   4.8140
 DV0  H19  H  HCH2  0   0.223   4.9174  -15.4675   5.2111
 DV0  H20  H  HCH2  0   0.252   1.5199  -15.7464   6.7304
 DV0  H21  H  HCH2  0   0.242   2.5428  -16.3773   5.4514
 DV0  H22  H  HCH2  0   0.242  -0.6136  -15.1508   2.1412
 DV0  H23  H  HCH2  0   0.241   0.7665  -14.9366   1.0866
 DV0  H24  H  HCH2  0   0.219  -1.2567  -11.9083   2.3294
 DV0  H25  H  HCH2  0   0.215  -2.3864  -13.2483   2.2505
 DV0  H26  H  HCH1  0   0.278   3.2639   -9.9810   3.0742
 DV0  H27  H  HCH2  0   0.256   1.0722   -9.1515   2.1185
 DV0  H28  H  HCH2  0   0.235   1.4607   -9.9612   0.6152
 DV0  H29  H  HCH2  0   0.222   3.5991   -8.5771   0.4956
 DV0  H30  H  HCH2  0   0.223   3.1158   -7.7790   1.9755
 DV0  H31  H  HCH2  0   0.216   1.0152   -6.9750   0.8197
 DV0  H32  H  HCH2  0   0.216   1.5687   -7.7374  -0.6597
 DV0  H33  H  HCH2  0   0.188   3.6434   -6.3087  -0.5742
 DV0  H34  H  HCH2  0   0.212   3.0052   -5.5153   0.8531
 DV0  H35  H  HCH2  0   0.275   5.2566  -12.2266  -0.1817
 DV0  H36  H  HCH2  0   0.292   5.5901  -13.4586   1.0178
 DV0  H37  H  HCR6  0   0.252   7.7952  -13.7488   1.8081
 DV0  H38  H  HCR6  0   0.243   6.7465  -10.0836  -0.1256
 DV0  H39  H  HCR6  0   0.251   9.1208   -9.4121  -0.1285
 DV0  H40  H  HNH1  0   0.450   9.7353  -13.3792   3.8234
 DV0  H41  H  HNH1  0   0.405   9.2203  -14.3803   6.1406
 DV0  H42  H  HNH1  0   0.393   7.4958  -12.5109   7.3776
 DV0  H43  H  H     0   0.327   9.7929  -11.0830   4.5238
 DV0  H44  H  HNH2  0   0.390   8.3901  -10.4740   7.5283
 DV0  H45  H  HNH2  0   0.391   9.6587  -10.0315   6.5259
 DV0  H46  H  HNH1  0   0.397   0.9931  -13.8666   5.3637
 DV0  H47  H  HNH2  0   0.345  -4.1429  -10.3906   0.8577
 DV0  H48  H  HNH2  0   0.336  -4.2200  -11.5385   1.9853
 DV0  H50  H  HNH1  0   0.399   2.2816  -12.9120   1.6146
 DV0  H51  H  HNH2  0   0.345   2.4422   -4.2410  -1.0357
 DV0  H52  H  HNH2  0   0.337   1.7217   -5.4842  -1.7654
 DV0  H54  H  HNH1  0   0.409   3.5062  -11.1495   0.4179
 DV0  C24  C  CH2   0  -0.427  -0.7466  -13.4207   0.8630
 DV0  C12  C  C     0   0.589   8.7217  -11.7347   5.9582

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
 DV0  N36  C35  single    1.456  0.020  1.456
 DV0  C35  C34  single    1.521  0.020  1.521
 DV0  C26  N27  single    1.456  0.020  1.456
 DV0  C26  C25  single    1.521  0.020  1.521
 DV0  C43  C44  aromatic  1.385  0.020  1.385
 DV0  C43  C41  single    1.394  0.020  1.394
 DV0  C34  C33  single    1.522  0.020  1.522
 DV0  C40  C41  single    1.504  0.020  1.504
 DV0  C40  C38  single    1.517  0.020  1.517
 DV0  C44  C01  aromatic  1.390  0.020  1.390
 DV0  C41  C42  aromatic  1.387  0.020  1.387
 DV0  C24  C25  single    1.524  0.020  1.524
 DV0  C24  C23  single    1.526  0.020  1.526
 DV0  C01  C02  single    1.389  0.020  1.389
 DV0  C42  C02  aromatic  1.392  0.020  1.392
 DV0  C33  C32  single    1.523  0.020  1.523
 DV0  C02  C03  single    1.510  0.020  1.510
 DV0  N37  C38  single    1.352  0.020  1.352
 DV0  N37  C31  single    1.442  0.020  1.442
 DV0  C03  N04  single    1.442  0.020  1.442
 DV0  C32  C31  single    1.530  0.020  1.530
 DV0  C38  O39  double    1.217  0.020  1.217
 DV0  C23  C22  single    1.524  0.020  1.524
 DV0  O46  C05  double    1.227  0.020  1.227
 DV0  C31  C29  single    1.530  0.020  1.530
 DV0  N28  C29  single    1.341  0.020  1.341
 DV0  N28  C22  single    1.447  0.020  1.447
 DV0  N04  C05  single    1.335  0.020  1.335
 DV0  C05  C06  single    1.534  0.020  1.534
 DV0  C29  O30  double    1.222  0.020  1.222
 DV0  C22  C20  single    1.531  0.020  1.531
 DV0  O45  C09  double    1.223  0.020  1.223
 DV0  O21  C20  double    1.222  0.020  1.222
 DV0  C20  N19  single    1.339  0.020  1.339
 DV0  N13  C12  double    1.284  0.020  1.284
 DV0  C06  N08  single    1.441  0.020  1.441
 DV0  C06  C07  single    1.525  0.020  1.525
 DV0  C09  N08  single    1.344  0.020  1.344
 DV0  C09  C10  single    1.523  0.020  1.523
 DV0  N19  C18  single    1.447  0.020  1.447
 DV0  C10  N11  single    1.449  0.020  1.449
 DV0  C10  C15  single    1.534  0.020  1.534
 DV0  C12  N11  single    1.369  0.020  1.369
 DV0  C12  N14  single    1.372  0.020  1.372
 DV0  C16  C15  single    1.522  0.020  1.522
 DV0  C16  C17  single    1.524  0.020  1.524
 DV0  C18  C17  single    1.523  0.020  1.523
 DV0  C10  H1   single    0.970  0.020  1.090
 DV0  C15  H2   single    0.970  0.020  1.090
 DV0  C15  H3   single    0.970  0.020  1.090
 DV0  C17  H4   single    0.970  0.020  1.090
 DV0  C17  H5   single    0.970  0.020  1.090
 DV0  C22  H6   single    0.970  0.020  1.090
 DV0  C24  H7   single    0.970  0.020  1.090
 DV0  C24  H8   single    0.970  0.020  1.090
 DV0  C26  H9   single    0.970  0.020  1.090
 DV0  C26  H10  single    0.970  0.020  1.090
 DV0  C01  H11  single    0.930  0.020  1.080
 DV0  C03  H12  single    0.970  0.020  1.090
 DV0  C03  H13  single    0.970  0.020  1.090
 DV0  C06  H14  single    0.970  0.020  1.090
 DV0  C07  H15  single    0.970  0.020  1.090
 DV0  C07  H16  single    0.970  0.020  1.090
 DV0  C07  H17  single    0.970  0.020  1.090
 DV0  C16  H18  single    0.970  0.020  1.090
 DV0  C16  H19  single    0.970  0.020  1.090
 DV0  C18  H20  single    0.970  0.020  1.090
 DV0  C18  H21  single    0.970  0.020  1.090
 DV0  C23  H22  single    0.970  0.020  1.090
 DV0  C23  H23  single    0.970  0.020  1.090
 DV0  C25  H24  single    0.970  0.020  1.090
 DV0  C25  H25  single    0.970  0.020  1.090
 DV0  C31  H26  single    0.970  0.020  1.090
 DV0  C32  H27  single    0.970  0.020  1.090
 DV0  C32  H28  single    0.970  0.020  1.090
 DV0  C33  H29  single    0.970  0.020  1.090
 DV0  C33  H30  single    0.970  0.020  1.090
 DV0  C34  H31  single    0.970  0.020  1.090
 DV0  C34  H32  single    0.970  0.020  1.090
 DV0  C35  H33  single    0.970  0.020  1.090
 DV0  C35  H34  single    0.970  0.020  1.090
 DV0  C40  H35  single    0.970  0.020  1.090
 DV0  C40  H36  single    0.970  0.020  1.090
 DV0  C42  H37  single    0.930  0.020  1.080
 DV0  C43  H38  single    0.930  0.020  1.080
 DV0  C44  H39  single    0.930  0.020  1.080
 DV0  N04  H40  single    0.860  0.020  1.020
 DV0  N08  H41  single    0.860  0.020  1.020
 DV0  N11  H42  single    0.890  0.020  1.040
 DV0  N13  H43  single    0.890  0.020  1.040
 DV0  N14  H44  single    0.890  0.020  1.040
 DV0  N14  H45  single    0.890  0.020  1.040
 DV0  N19  H46  single    0.860  0.020  1.020
 DV0  N27  H47  single    0.890  0.020  1.040
 DV0  N27  H48  single    0.890  0.020  1.040
 DV0  N28  H50  single    0.860  0.020  1.020
 DV0  N36  H51  single    0.890  0.020  1.040
 DV0  N36  H52  single    0.890  0.020  1.040
 DV0  N37  H54  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
 DV0  H1   C10  N11  110.42  3.000
 DV0  H1   C10  C09  104.66  3.000
 DV0  N11  C10  C09  112.98  3.000
 DV0  H1   C10  C15  109.23  3.000
 DV0  N11  C10  C15  107.50  3.000
 DV0  C09  C10  C15  112.02  3.000
 DV0  H3   C15  H2   106.12  3.000
 DV0  H3   C15  C16  108.04  3.000
 DV0  H2   C15  C16  109.80  3.000
 DV0  H3   C15  C10  106.50  3.000
 DV0  H2   C15  C10  108.94  3.000
 DV0  C16  C15  C10  116.88  3.000
 DV0  H5   C17  H4   105.89  3.000
 DV0  H5   C17  C18  109.07  3.000
 DV0  H4   C17  C18  107.61  3.000
 DV0  H5   C17  C16  110.03  3.000
 DV0  H4   C17  C16  109.30  3.000
 DV0  C18  C17  C16  114.56  3.000
 DV0  O21  C20  N19  124.23  3.000
 DV0  N19  C20  C22  114.46  3.000
 DV0  O21  C20  C22  121.31  3.000
 DV0  H6   C22  N28  107.08  3.000
 DV0  H6   C22  C23  109.04  3.000
 DV0  N28  C22  C23  111.21  3.000
 DV0  H6   C22  C20  109.50  3.000
 DV0  N28  C22  C20  108.72  3.000
 DV0  C23  C22  C20  111.20  3.000
 DV0  H10  C26  H9   106.18  3.000
 DV0  H10  C26  N27  108.22  3.000
 DV0  H9   C26  N27  113.54  3.000
 DV0  H10  C26  C25  108.90  3.000
 DV0  H9   C26  C25  108.78  3.000
 DV0  N27  C26  C25  111.03  3.000
 DV0  H11  C01  C44  119.77  3.000
 DV0  H11  C01  C02  119.81  3.000
 DV0  C44  C01  C02  120.42  3.000
 DV0  C42  C02  C03  120.93  3.000
 DV0  C03  C02  C01  120.15  3.000
 DV0  C42  C02  C01  118.89  3.000
 DV0  H13  C03  H12  106.44  3.000
 DV0  H13  C03  N04  110.16  3.000
 DV0  H12  C03  N04  108.69  3.000
 DV0  H13  C03  C02  109.13  3.000
 DV0  H12  C03  C02  109.72  3.000
 DV0  N04  C03  C02  112.51  3.000
 DV0  O46  C05  N04  124.59  3.000
 DV0  N04  C05  C06  116.49  3.000
 DV0  O46  C05  C06  118.83  3.000
 DV0  H14  C06  N08  109.57  3.000
 DV0  H14  C06  C07  108.82  3.000
 DV0  N08  C06  C07  109.58  3.000
 DV0  H14  C06  C05  105.97  3.000
 DV0  C07  C06  C05  109.21  3.000
 DV0  N08  C06  C05  113.54  3.000
 DV0  H17  C07  H16  108.19  3.000
 DV0  H17  C07  H15  108.40  3.000
 DV0  H16  C07  H15  107.95  3.000
 DV0  H17  C07  C06  111.16  3.000
 DV0  H16  C07  C06  110.57  3.000
 DV0  H15  C07  C06  110.46  3.000
 DV0  O45  C09  N08  122.28  3.000
 DV0  N08  C09  C10  116.48  3.000
 DV0  O45  C09  C10  121.24  3.000
 DV0  H19  C16  H18  106.35  3.000
 DV0  H19  C16  C17  109.28  3.000
 DV0  H18  C16  C17  110.64  3.000
 DV0  H19  C16  C15  110.84  3.000
 DV0  H18  C16  C15  109.63  3.000
 DV0  C17  C16  C15  110.05  3.000
 DV0  H21  C18  H20  107.15  3.000
 DV0  H21  C18  N19  108.26  3.000
 DV0  H20  C18  N19  107.85  3.000
 DV0  H21  C18  C17  110.53  3.000
 DV0  H20  C18  C17  109.41  3.000
 DV0  N19  C18  C17  113.42  3.000
 DV0  H23  C23  H22  106.37  3.000
 DV0  H23  C23  C24  109.54  3.000
 DV0  H22  C23  C24  109.60  3.000
 DV0  H23  C23  C22  109.60  3.000
 DV0  H22  C23  C22  107.57  3.000
 DV0  C24  C23  C22  113.88  3.000
 DV0  H25  C25  H24  106.46  3.000
 DV0  H25  C25  C26  109.29  3.000
 DV0  H24  C25  C26  108.29  3.000
 DV0  H25  C25  C24  109.60  3.000
 DV0  H24  C25  C24  110.72  3.000
 DV0  C26  C25  C24  112.29  3.000
 DV0  O30  C29  N28  123.91  3.000
 DV0  O30  C29  C31  120.08  3.000
 DV0  N28  C29  C31  115.95  3.000
 DV0  H26  C31  N37  108.83  3.000
 DV0  H26  C31  C32  108.52  3.000
 DV0  N37  C31  C32  110.20  3.000
 DV0  H26  C31  C29  105.94  3.000
 DV0  C32  C31  C29  109.84  3.000
 DV0  N37  C31  C29  113.33  3.000
 DV0  H28  C32  H27  106.34  3.000
 DV0  H28  C32  C33  110.46  3.000
 DV0  H27  C32  C33  109.21  3.000
 DV0  H28  C32  C31  109.51  3.000
 DV0  H27  C32  C31  108.53  3.000
 DV0  C33  C32  C31  112.59  3.000
 DV0  H30  C33  H29  106.09  3.000
 DV0  H30  C33  C34  109.60  3.000
 DV0  H29  C33  C34  109.39  3.000
 DV0  H30  C33  C32  108.65  3.000
 DV0  H29  C33  C32  110.33  3.000
 DV0  C34  C33  C32  112.57  3.000
 DV0  H32  C34  H31  106.41  3.000
 DV0  H32  C34  C35  109.39  3.000
 DV0  H31  C34  C35  109.08  3.000
 DV0  H32  C34  C33  109.36  3.000
 DV0  H31  C34  C33  109.95  3.000
 DV0  C35  C34  C33  112.47  3.000
 DV0  H34  C35  H33  106.10  3.000
 DV0  H34  C35  N36  108.30  3.000
 DV0  H33  C35  N36  113.49  3.000
 DV0  H34  C35  C34  108.92  3.000
 DV0  H33  C35  C34  108.86  3.000
 DV0  N36  C35  C34  110.98  3.000
 DV0  O39  C38  N37  122.32  3.000
 DV0  O39  C38  C40  122.83  3.000
 DV0  N37  C38  C40  114.82  3.000
 DV0  H36  C40  H35  106.56  3.000
 DV0  H36  C40  C41  109.99  3.000
 DV0  H35  C40  C41  109.84  3.000
 DV0  H36  C40  C38  106.46  3.000
 DV0  H35  C40  C38  110.77  3.000
 DV0  C41  C40  C38  112.98  3.000
 DV0  C43  C41  C42  119.15  3.000
 DV0  C42  C41  C40  120.91  3.000
 DV0  C43  C41  C40  119.93  3.000
 DV0  H37  C42  C41  119.12  3.000
 DV0  H37  C42  C02  119.63  3.000
 DV0  C41  C42  C02  121.25  3.000
 DV0  H38  C43  C44  119.91  3.000
 DV0  H38  C43  C41  119.95  3.000
 DV0  C44  C43  C41  120.15  3.000
 DV0  H39  C44  C43  120.01  3.000
 DV0  H39  C44  C01  119.86  3.000
 DV0  C43  C44  C01  120.13  3.000
 DV0  H40  N04  C05  121.63  3.000
 DV0  H40  N04  C03  114.73  3.000
 DV0  C05  N04  C03  123.42  3.000
 DV0  H41  N08  C09  117.76  3.000
 DV0  H41  N08  C06  119.19  3.000
 DV0  C09  N08  C06  121.49  3.000
 DV0  H42  N11  C12  116.50  3.000
 DV0  H42  N11  C10  115.92  3.000
 DV0  C12  N11  C10  122.24  3.000
 DV0  H43  N13  C12  111.59  3.000
 DV0  H45  N14  H44  112.55  3.000
 DV0  H45  N14  C12  115.86  3.000
 DV0  H44  N14  C12  117.23  3.000
 DV0  H46  N19  C18  116.91  3.000
 DV0  H46  N19  C20  118.09  3.000
 DV0  C18  N19  C20  124.92  3.000
 DV0  H48  N27  H47  105.42  3.000
 DV0  H48  N27  C26  109.15  3.000
 DV0  H47  N27  C26  109.52  3.000
 DV0  H50  N28  C29  118.34  3.000
 DV0  H50  N28  C22  117.85  3.000
 DV0  C29  N28  C22  123.78  3.000
 DV0  H52  N36  H51  105.48  3.000
 DV0  H52  N36  C35  109.05  3.000
 DV0  H51  N36  C35  109.49  3.000
 DV0  H54  N37  C38  118.93  3.000
 DV0  H54  N37  C31  118.34  3.000
 DV0  C38  N37  C31  122.71  3.000
 DV0  H8   C24  H7   105.76  3.000
 DV0  H8   C24  C25  109.37  3.000
 DV0  H7   C24  C25  109.34  3.000
 DV0  H8   C24  C23  109.85  3.000
 DV0  H7   C24  C23  107.60  3.000
 DV0  C25  C24  C23  114.53  3.000
 DV0  N14  C12  N13  126.04  3.000
 DV0  N14  C12  N11  113.97  3.000
 DV0  N13  C12  N11  119.85  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
 DV0  CONST_01  C41  C43  C44  C01     0.00   0.0  0
 DV0  CONST_02  C41  C42  C02  C01     0.00   0.0  0
 DV0  CONST_03  C43  C44  C01  C02     0.00   0.0  0
 DV0  CONST_04  C43  C41  C42  C02     0.00   0.0  0
 DV0  CONST_05  C44  C43  C41  C42     0.00   0.0  0
 DV0  CONST_06  C44  C01  C02  C42     0.00   0.0  0
 DV0  CONST_07  C06  N08  C09  C10   180.00   0.0  0
 DV0  CONST_08  C31  C29  N28  C22   180.00   0.0  0
 DV0  CONST_09  C18  N19  C20  C22   180.00   0.0  0
 DV0  CONST_10  C06  C05  N04  C03   180.00   0.0  0
 DV0  CONST_11  C40  C38  N37  C31   180.00   0.0  0
 DV0  CONST_12  O30  C29  N28  C22     0.00   0.0  0
 DV0  CONST_13  O46  C05  N04  C03     0.00   0.0  0
 DV0  CONST_14  O45  C09  N08  C06     0.00   0.0  0
 DV0  CONST_15  O21  C20  N19  C18     0.00   0.0  0
 DV0  CONST_16  O39  C38  N37  C31     0.00   0.0  0
 DV0  CONST_17  H38  C43  C44  C01   180.00   0.0  0
 DV0  CONST_18  H37  C42  C02  C01   180.00   0.0  0
 DV0  CONST_19  H39  C44  C01  C02   180.00   0.0  0
 DV0  CONST_20  H11  C01  C02  C03     0.00   0.0  0
 DV0  CONST_21  H41  N08  C09  C10     0.00   0.0  0
 DV0  CONST_22  H46  N19  C20  C22     0.00   0.0  0
 DV0  CONST_23  H40  N04  C05  C06     0.00   0.0  0
 DV0  CONST_24  H50  N28  C29  C31     0.00   0.0  0
 DV0  CONST_25  H54  N37  C38  C40     0.00   0.0  0
 DV0  CONST_28  H43  N13  C12  N11   180.00   0.0  0
 DV0  CONST_30  H45  N14  C12  N11   180.00   0.0  0
 DV0  CONST_31  H42  N11  C12  N13   180.00   0.0  0
 DV0  Var_01    C17  C16  C15  C10  -174.23  30.0  1
 DV0  Var_02    C18  C17  C16  C15  -178.90  30.0  1
 DV0  Var_03    C20  N19  C18  C17   104.60  30.0  1
 DV0  Var_04    N04  C03  C02  C01   138.48  30.0  1
 DV0  Var_05    C05  N04  C03  C02   127.19  30.0  1
 DV0  Var_06    N19  C18  C17  C16   -68.69  30.0  1
 DV0  Var_07    C43  C41  C40  C38   -76.62  30.0  1
 DV0  Var_08    N37  C38  C40  C41   130.73  30.0  1
 DV0  Var_09    C25  C24  C23  C22   -55.97  30.0  1
 DV0  Var_10    C34  C33  C32  C31   178.57  30.0  1
 DV0  Var_11    N27  C26  C25  C24  -177.66  30.0  1
 DV0  Var_12    C23  C24  C25  C26  -172.81  30.0  1
 DV0  Var_13    C35  C34  C33  C32   176.38  30.0  1
 DV0  Var_14    N36  C35  C34  C33   179.67  30.0  2
 DV0  Var_15    H47  N27  C26  C25   179.20  30.0  3
 DV0  Var_16    H51  N36  C35  C34   177.61  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
 DV0  chir_01  C10  C09  N11  C15  positiv
 DV0  chir_02  C22  C23  N28  C20  positiv
 DV0  chir_03  C06  C05  N08  C07  positiv
 DV0  chir_04  C31  N37  C32  C29  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
 DV0  plan-1  C01  0.020
 DV0  plan-1  C02  0.020
 DV0  plan-1  C03  0.020
 DV0  plan-1  C40  0.020
 DV0  plan-1  C41  0.020
 DV0  plan-1  C42  0.020
 DV0  plan-1  C43  0.020
 DV0  plan-1  C44  0.020
 DV0  plan-1  H11  0.020
 DV0  plan-1  H37  0.020
 DV0  plan-1  H38  0.020
 DV0  plan-1  H39  0.020
 DV0  plan-2  C10  0.020
 DV0  plan-2  N11  0.020
 DV0  plan-2  N13  0.020
 DV0  plan-2  N14  0.020
 DV0  plan-2  H42  0.020
 DV0  plan-2  H43  0.020
 DV0  plan-2  H44  0.020
 DV0  plan-2  H45  0.020
 DV0  plan-2  C12  0.020
 DV0  plan-3  C20  0.020
 DV0  plan-3  C22  0.020
 DV0  plan-3  C18  0.020
 DV0  plan-3  N19  0.020
 DV0  plan-3  O21  0.020
 DV0  plan-3  H46  0.020
 DV0  plan-4  C03  0.020
 DV0  plan-4  C05  0.020
 DV0  plan-4  C06  0.020
 DV0  plan-4  N04  0.020
 DV0  plan-4  O46  0.020
 DV0  plan-4  H40  0.020
 DV0  plan-5  C10  0.020
 DV0  plan-5  C06  0.020
 DV0  plan-5  C09  0.020
 DV0  plan-5  N08  0.020
 DV0  plan-5  O45  0.020
 DV0  plan-5  H41  0.020
 DV0  plan-6  C22  0.020
 DV0  plan-6  C29  0.020
 DV0  plan-6  C31  0.020
 DV0  plan-6  N28  0.020
 DV0  plan-6  O30  0.020
 DV0  plan-6  H50  0.020
 DV0  plan-7  C31  0.020
 DV0  plan-7  C38  0.020
 DV0  plan-7  C40  0.020
 DV0  plan-7  N37  0.020
 DV0  plan-7  O39  0.020
 DV0  plan-7  H54  0.020

