# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 13:10:52 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2
#
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
 V66  V66  'tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate'  ligand  93  43  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V66
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
 V66  O43  O  O     0  -0.514  -4.6245  -1.4167   0.5600
 V66  C37  C  C     0   0.762  -3.9653  -1.6919  -0.4218
 V66  O38  O  O2    0  -0.503  -4.3860  -2.3918  -1.4726
 V66  C39  C  CT    0   0.190  -5.7196  -2.9651  -1.5503
 V66  C40  C  CH3   0  -0.670  -6.7837  -1.8748  -1.5469
 V66  C41  C  CH3   0  -0.659  -5.7112  -3.6712  -2.9010
 V66  C42  C  CH3   0  -0.674  -5.9404  -3.9814  -0.4365
 V66  C02  C  C     0   0.580  -1.4369   0.7458  -0.3305
 V66  N18  N  NH1   0  -0.635   5.5860  -1.3926  -0.6815
 V66  C19  C  CH2   0  -0.267   6.1806  -2.5932  -1.2359
 V66  C20  C  CH2   0  -0.481   6.4929  -3.6258  -0.1593
 V66  C21  C  CH2   0  -0.427   5.3265  -4.5116   0.2684
 V66  C22  C  CH2   0  -0.434   4.1632  -3.8073   0.9580
 V66  C23  C  CH2   0  -0.542   3.1611  -4.8387   1.4905
 V66  C28  C  CH1   0  -0.240  -1.9474  -0.5229   0.3408
 V66  C29  C  CH2   0  -0.439  -0.7153  -1.2524   0.8923
 V66  C30  C  CH2   0  -0.550  -1.0877  -2.5045   1.6832
 V66  C31  C  CR5   0   0.470   0.1066  -3.2129   2.1946
 V66  N32  N  N     0  -0.316   0.4262  -3.5037   3.4037
 V66  N33  N  N     0  -0.318   1.6276  -4.1699   3.3474
 V66  C34  C  CR5   0   0.464   1.9601  -4.2356   2.1084
 V66  O35  O  O     0  -0.408   1.0371  -3.6463   1.3258
 V66  N36  N  NH1   0  -0.651  -2.6740  -1.3307  -0.5991
 V66  N13  N  NH1   0  -0.631   1.6766   3.1224  -0.5825
 V66  C14  C  CH1   0  -0.098   3.0938   2.8181  -0.5459
 V66  C15  C  CH2   0  -0.445   3.3918   1.4653  -1.2060
 V66  C16  C  CH2   0  -0.591   4.6923   0.8505  -0.7037
 V66  C17  C  C     0   0.567   5.0703  -0.4156  -1.4430
 V66  O24  O  O     0  -0.506   4.9363  -0.5266  -2.6553
 V66  C25  C  CH2   0  -0.149   3.8745   3.9347  -1.2153
 V66  O26  O  OH1   0  -0.667   3.6937   5.1262  -0.4906
 V66  N03  N  NH1   0  -0.626  -1.4702   1.8542   0.4278
 V66  C04  C  CH1   0  -0.223  -0.6529   2.9987   0.1001
 V66  C12  C  C     0   0.571   0.8165   2.6276   0.3145
 V66  O27  O  O     0  -0.494   1.1546   1.9481   1.2728
 V66  C05  C  CH2   0  -0.441  -1.0115   4.1946   0.9798
 V66  C06  C  CH1   0  -0.227  -2.4626   4.6619   0.8727
 V66  C07  C  CH2   0  -0.414  -2.7016   5.8300   1.8316
 V66  C08  C  CH2   0  -0.433  -4.1382   6.3370   1.7663
 V66  C09  C  CH2   0  -0.430  -4.5254   6.7258   0.3442
 V66  C10  C  CH2   0  -0.428  -4.2944   5.5676  -0.6199
 V66  C11  C  CH2   0  -0.428  -2.8580   5.0561  -0.5496
 V66  H42  H  HCH3  0   0.235  -6.5880  -1.1366  -2.3261
 V66  H43  H  HCH3  0   0.234  -7.7555  -2.3231  -1.7567
 V66  H44  H  HCH3  0   0.247  -6.8533  -1.3641  -0.5896
 V66  H45  H  HCH3  0   0.238  -4.9459  -4.4478  -2.9421
 V66  H46  H  HCH3  0   0.231  -6.6773  -4.1453  -3.0741
 V66  H47  H  HCH3  0   0.237  -5.5345  -2.9671  -3.7159
 V66  H48  H  HCH3  0   0.247  -6.0159  -3.5156   0.5433
 V66  H49  H  HCH3  0   0.235  -6.8714  -4.5184  -0.6213
 V66  H50  H  HCH3  0   0.236  -5.1351  -4.7176  -0.4132
 V66  H23  H  HCH2  0   0.237   5.5037  -3.0238  -1.9768
 V66  H24  H  HCH2  0   0.242   7.1017  -2.3324  -1.7662
 V66  H25  H  HCH2  0   0.250   7.2745  -4.2774  -0.5553
 V66  H26  H  HCH2  0   0.231   6.9353  -3.1312   0.7119
 V66  H28  H  HCH2  0   0.224   4.9488  -5.0451  -0.6102
 V66  H27  H  HCH2  0   0.230   5.7196  -5.2800   0.9409
 V66  H29  H  HCH2  0   0.234   4.5299  -3.2010   1.7914
 V66  H30  H  HCH2  0   0.241   3.6620  -3.1274   0.2658
 V66  H31  H  HCH2  0   0.270   2.8471  -5.4989   0.6774
 V66  H32  H  HCH2  0   0.273   3.6391  -5.4652   2.2446
 V66  H36  H  HCH1  0   0.287  -2.6187  -0.2757   1.1647
 V66  H37  H  HCH2  0   0.255  -0.0619  -1.5150   0.0572
 V66  H38  H  HCH2  0   0.271  -0.1540  -0.5631   1.5273
 V66  H39  H  HCH2  0   0.282  -1.7127  -2.2474   2.5388
 V66  H40  H  HCH2  0   0.280  -1.6627  -3.1893   1.0538
 V66  H41  H  HNH1  0   0.398  -2.2115  -1.5828  -1.4594
 V66  H16  H  HNH1  0   0.398   1.3115   3.5845  -1.4014
 V66  H17  H  HCH1  0   0.249   3.3906   2.7712   0.5052
 V66  H18  H  HCH2  0   0.254   2.5711   0.7777  -0.9923
 V66  H19  H  HCH2  0   0.236   3.4209   1.5867  -2.2915
 V66  H20  H  HCH2  0   0.269   5.5244   1.5508  -0.8344
 V66  H21  H  HCH2  0   0.256   4.6200   0.6638   0.3705
 V66  H33  H  HCH2  0   0.213   4.9303   3.6413  -1.2576
 V66  H34  H  HCH2  0   0.201   3.5343   4.0344  -2.2564
 V66  H35  H  HOH1  0   0.457   4.2235   5.8122  -0.9064
 V66  H1   H  HNH1  0   0.405  -1.7781   1.7644   1.3842
 V66  H2   H  HCH1  0   0.274  -0.8196   3.2583  -0.9470
 V66  H3   H  HCH2  0   0.245  -0.7866   3.9491   2.0232
 V66  H4   H  HCH2  0   0.246  -0.3441   5.0188   0.7086
 V66  H5   H  HCH1  0   0.215  -3.1181   3.8394   1.1882
 V66  H7   H  HCH2  0   0.226  -2.4579   5.5242   2.8535
 V66  H6   H  HCH2  0   0.207  -2.0129   6.6462   1.5817
 V66  H9   H  HCH2  0   0.209  -4.8114   5.5491   2.1213
 V66  H8   H  HCH2  0   0.226  -4.2676   7.1847   2.4434
 V66  H11  H  HCH2  0   0.225  -5.5695   7.0466   0.3087
 V66  H10  H  HCH2  0   0.208  -3.9256   7.5857   0.0257
 V66  H13  H  HCH2  0   0.209  -4.9827   4.7504  -0.3773
 V66  H12  H  HCH2  0   0.226  -4.5289   5.8722  -1.6429
 V66  H14  H  HCH2  0   0.208  -2.1766   5.8385  -0.9063
 V66  H15  H  HCH2  0   0.231  -2.7442   4.2094  -1.2317
 V66  H22  H  HNH1  0   0.395   5.7398  -1.2070   0.2966
 V66  O01  O  O     0  -0.481  -0.9694   0.7183  -1.4575

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
 V66  O24  C17  double    1.225  0.020  1.225
 V66  C17  N18  single    1.342  0.020  1.342
 V66  C17  C16  single    1.514  0.020  1.514
 V66  N18  C19  single    1.450  0.020  1.450
 V66  C25  O26  single    1.406  0.020  1.406
 V66  C25  C14  single    1.518  0.020  1.518
 V66  C20  C19  single    1.524  0.020  1.524
 V66  C20  C21  single    1.526  0.020  1.526
 V66  C15  C16  single    1.524  0.020  1.524
 V66  C15  C14  single    1.535  0.020  1.535
 V66  C14  N13  single    1.450  0.020  1.450
 V66  C21  C22  single    1.525  0.020  1.525
 V66  C22  C23  single    1.533  0.020  1.533
 V66  N13  C12  single    1.338  0.020  1.338
 V66  C23  C34  single    1.479  0.020  1.479
 V66  O27  C12  double    1.222  0.020  1.222
 V66  C12  C04  single    1.531  0.020  1.531
 V66  C34  N33  aromatic  1.285  0.020  1.285
 V66  C34  O35  aromatic  1.346  0.020  1.346
 V66  N33  N32  aromatic  1.375  0.020  1.375
 V66  C04  C05  single    1.527  0.020  1.527
 V66  C04  N03  single    1.444  0.020  1.444
 V66  O01  C02  double    1.220  0.020  1.220
 V66  O35  C31  aromatic  1.345  0.020  1.345
 V66  C05  C06  single    1.528  0.020  1.528
 V66  N32  C31  aromatic  1.284  0.020  1.284
 V66  C02  N03  single    1.343  0.020  1.343
 V66  C02  C28  single    1.523  0.020  1.523
 V66  C31  C30  single    1.480  0.020  1.480
 V66  C29  C28  single    1.534  0.020  1.534
 V66  C29  C30  single    1.527  0.020  1.527
 V66  C11  C06  single    1.528  0.020  1.528
 V66  C11  C10  single    1.526  0.020  1.526
 V66  C06  C07  single    1.530  0.020  1.530
 V66  C07  C08  single    1.525  0.020  1.525
 V66  C28  N36  single    1.437  0.020  1.437
 V66  N36  C37  single    1.353  0.020  1.353
 V66  C09  C10  single    1.525  0.020  1.525
 V66  C09  C08  single    1.524  0.020  1.524
 V66  C37  O38  single    1.331  0.020  1.331
 V66  C37  O43  double    1.214  0.020  1.214
 V66  O38  C39  single    1.454  0.020  1.454
 V66  C41  C39  single    1.524  0.020  1.524
 V66  C39  C40  single    1.524  0.020  1.524
 V66  C39  C42  single    1.524  0.020  1.524
 V66  N03  H1   single    0.890  0.020  1.040
 V66  C04  H2   single    0.970  0.020  1.090
 V66  C05  H3   single    0.970  0.020  1.090
 V66  C05  H4   single    0.970  0.020  1.090
 V66  C06  H5   single    0.970  0.020  1.090
 V66  C07  H6   single    0.970  0.020  1.090
 V66  C07  H7   single    0.970  0.020  1.090
 V66  C08  H8   single    0.970  0.020  1.090
 V66  C08  H9   single    0.970  0.020  1.090
 V66  C09  H10  single    0.970  0.020  1.090
 V66  C09  H11  single    0.970  0.020  1.090
 V66  C10  H12  single    0.970  0.020  1.090
 V66  C10  H13  single    0.970  0.020  1.090
 V66  C11  H14  single    0.970  0.020  1.090
 V66  C11  H15  single    0.970  0.020  1.090
 V66  N13  H16  single    0.860  0.020  1.020
 V66  C14  H17  single    0.970  0.020  1.090
 V66  C15  H18  single    0.970  0.020  1.090
 V66  C15  H19  single    0.970  0.020  1.090
 V66  C16  H20  single    0.970  0.020  1.090
 V66  C16  H21  single    0.970  0.020  1.090
 V66  N18  H22  single    0.860  0.020  1.020
 V66  C19  H23  single    0.970  0.020  1.090
 V66  C19  H24  single    0.970  0.020  1.090
 V66  C20  H25  single    0.970  0.020  1.090
 V66  C20  H26  single    0.970  0.020  1.090
 V66  C21  H27  single    0.970  0.020  1.090
 V66  C21  H28  single    0.970  0.020  1.090
 V66  C22  H29  single    0.970  0.020  1.090
 V66  C22  H30  single    0.970  0.020  1.090
 V66  C23  H31  single    0.970  0.020  1.090
 V66  C23  H32  single    0.970  0.020  1.090
 V66  C25  H33  single    0.970  0.020  1.090
 V66  C25  H34  single    0.970  0.020  1.090
 V66  O26  H35  single    0.850  0.020  0.980
 V66  C28  H36  single    0.970  0.020  1.090
 V66  C29  H37  single    0.970  0.020  1.090
 V66  C29  H38  single    0.970  0.020  1.090
 V66  C30  H39  single    0.970  0.020  1.090
 V66  C30  H40  single    0.970  0.020  1.090
 V66  N36  H41  single    0.860  0.020  1.020
 V66  C40  H42  single    0.970  0.020  1.090
 V66  C40  H43  single    0.970  0.020  1.090
 V66  C40  H44  single    0.970  0.020  1.090
 V66  C41  H45  single    0.970  0.020  1.090
 V66  C41  H46  single    0.970  0.020  1.090
 V66  C41  H47  single    0.970  0.020  1.090
 V66  C42  H48  single    0.970  0.020  1.090
 V66  C42  H49  single    0.970  0.020  1.090
 V66  C42  H50  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 V66  N36  C37  O38  109.80  3.000
 V66  O38  C37  O43  125.88  3.000
 V66  N36  C37  O43  124.32  3.000
 V66  C39  O38  C37  122.66  3.000
 V66  C42  C39  C41  109.85  3.000
 V66  C42  C39  C40  111.99  3.000
 V66  C41  C39  C40  109.72  3.000
 V66  C42  C39  O38  110.91  3.000
 V66  C40  C39  O38  111.01  3.000
 V66  C41  C39  O38  103.01  3.000
 V66  H44  C40  H43  107.79  3.000
 V66  H44  C40  H42  108.81  3.000
 V66  H43  C40  H42  107.49  3.000
 V66  H44  C40  C39  112.51  3.000
 V66  H43  C40  C39  109.14  3.000
 V66  H42  C40  C39  110.93  3.000
 V66  H47  C41  H46  107.79  3.000
 V66  H47  C41  H45  108.51  3.000
 V66  H46  C41  H45  107.83  3.000
 V66  H47  C41  C39  111.33  3.000
 V66  H46  C41  C39  109.72  3.000
 V66  H45  C41  C39  111.53  3.000
 V66  H50  C42  H49  107.54  3.000
 V66  H50  C42  H48  108.72  3.000
 V66  H49  C42  H48  107.71  3.000
 V66  H50  C42  C39  111.01  3.000
 V66  H49  C42  C39  109.16  3.000
 V66  H48  C42  C39  112.52  3.000
 V66  N03  C02  C28  115.47  3.000
 V66  C28  C02  O01  121.10  3.000
 V66  N03  C02  O01  123.32  3.000
 V66  H22  N18  C17  118.39  3.000
 V66  H22  N18  C19  117.47  3.000
 V66  C17  N18  C19  122.92  3.000
 V66  H24  C19  H23  106.67  3.000
 V66  H24  C19  C20  109.35  3.000
 V66  H23  C19  C20  109.82  3.000
 V66  H24  C19  N18  109.46  3.000
 V66  H23  C19  N18  109.37  3.000
 V66  C20  C19  N18  112.02  3.000
 V66  H26  C20  H25  105.60  3.000
 V66  H26  C20  C21  110.36  3.000
 V66  H25  C20  C21  107.60  3.000
 V66  H26  C20  C19  109.80  3.000
 V66  H25  C20  C19  107.15  3.000
 V66  C21  C20  C19  115.77  3.000
 V66  H27  C21  H28  105.95  3.000
 V66  H28  C21  C22  108.95  3.000
 V66  H27  C21  C22  108.69  3.000
 V66  H28  C21  C20  108.76  3.000
 V66  H27  C21  C20  107.78  3.000
 V66  C22  C21  C20  116.23  3.000
 V66  H30  C22  H29  106.96  3.000
 V66  H30  C22  C23  109.81  3.000
 V66  H29  C22  C23  109.11  3.000
 V66  H30  C22  C21  110.55  3.000
 V66  H29  C22  C21  110.17  3.000
 V66  C23  C22  C21  110.18  3.000
 V66  H32  C23  H31  107.05  3.000
 V66  H32  C23  C34  107.53  3.000
 V66  H31  C23  C34  108.89  3.000
 V66  H32  C23  C22  109.88  3.000
 V66  H31  C23  C22  109.61  3.000
 V66  C34  C23  C22  113.67  3.000
 V66  H36  C28  N36  108.07  3.000
 V66  H36  C28  C29  109.29  3.000
 V66  N36  C28  C29  111.96  3.000
 V66  H36  C28  C02  110.50  3.000
 V66  N36  C28  C02  110.45  3.000
 V66  C29  C28  C02  106.58  3.000
 V66  H38  C29  H37  106.78  3.000
 V66  H38  C29  C30  109.98  3.000
 V66  H37  C29  C30  110.17  3.000
 V66  H38  C29  C28  108.75  3.000
 V66  H37  C29  C28  108.65  3.000
 V66  C30  C29  C28  112.35  3.000
 V66  H40  C30  H39  107.33  3.000
 V66  H40  C30  C31  108.88  3.000
 V66  H39  C30  C31  107.72  3.000
 V66  H40  C30  C29  110.10  3.000
 V66  H39  C30  C29  110.66  3.000
 V66  C31  C30  C29  112.00  3.000
 V66  O35  C31  N32  111.29  3.000
 V66  N32  C31  C30  129.41  3.000
 V66  O35  C31  C30  119.30  3.000
 V66  N33  N32  C31  106.78  3.000
 V66  C34  N33  N32  106.88  3.000
 V66  O35  C34  N33  111.16  3.000
 V66  O35  C34  C23  119.50  3.000
 V66  N33  C34  C23  129.34  3.000
 V66  C34  O35  C31  103.88  3.000
 V66  H41  N36  C28  117.81  3.000
 V66  H41  N36  C37  118.87  3.000
 V66  C28  N36  C37  123.18  3.000
 V66  H16  N13  C12  118.76  3.000
 V66  H16  N13  C14  118.06  3.000
 V66  C12  N13  C14  122.27  3.000
 V66  H17  C14  C25  108.42  3.000
 V66  H17  C14  C15  108.84  3.000
 V66  C25  C14  C15  111.03  3.000
 V66  H17  C14  N13  107.37  3.000
 V66  C15  C14  N13  111.34  3.000
 V66  C25  C14  N13  109.71  3.000
 V66  H19  C15  H18  106.53  3.000
 V66  H19  C15  C16  110.47  3.000
 V66  H18  C15  C16  108.85  3.000
 V66  H19  C15  C14  109.54  3.000
 V66  H18  C15  C14  108.97  3.000
 V66  C16  C15  C14  112.31  3.000
 V66  H21  C16  H20  106.07  3.000
 V66  H21  C16  C17  110.71  3.000
 V66  H20  C16  C17  106.66  3.000
 V66  H21  C16  C15  109.67  3.000
 V66  H20  C16  C15  110.56  3.000
 V66  C17  C16  C15  112.92  3.000
 V66  O24  C17  C16  122.13  3.000
 V66  C16  C17  N18  115.32  3.000
 V66  O24  C17  N18  122.53  3.000
 V66  H34  C25  H33  106.59  3.000
 V66  H34  C25  O26  111.79  3.000
 V66  H33  C25  O26  111.73  3.000
 V66  H34  C25  C14  108.97  3.000
 V66  H33  C25  C14  108.39  3.000
 V66  O26  C25  C14  109.26  3.000
 V66  H35  O26  C25  108.11  3.000
 V66  H1   N03  C04  117.29  3.000
 V66  H1   N03  C02  117.99  3.000
 V66  C04  N03  C02  120.79  3.000
 V66  H2   C04  C05  109.30  3.000
 V66  H2   C04  C12  109.79  3.000
 V66  C05  C04  C12  109.55  3.000
 V66  H2   C04  N03  108.65  3.000
 V66  C05  C04  N03  110.92  3.000
 V66  C12  C04  N03  108.62  3.000
 V66  O27  C12  C04  120.67  3.000
 V66  C04  C12  N13  115.70  3.000
 V66  O27  C12  N13  123.61  3.000
 V66  H4   C05  H3   106.23  3.000
 V66  H4   C05  C06  109.35  3.000
 V66  H3   C05  C06  109.28  3.000
 V66  H4   C05  C04  107.68  3.000
 V66  H3   C05  C04  108.97  3.000
 V66  C06  C05  C04  114.96  3.000
 V66  H5   C06  C11  107.83  3.000
 V66  H5   C06  C07  107.37  3.000
 V66  C11  C06  C07  110.24  3.000
 V66  H5   C06  C05  108.52  3.000
 V66  C07  C06  C05  109.75  3.000
 V66  C11  C06  C05  112.94  3.000
 V66  H6   C07  H7   106.32  3.000
 V66  H7   C07  C08  110.05  3.000
 V66  H6   C07  C08  109.53  3.000
 V66  H7   C07  C06  109.71  3.000
 V66  H6   C07  C06  109.10  3.000
 V66  C08  C07  C06  111.97  3.000
 V66  H8   C08  H9   106.52  3.000
 V66  H9   C08  C09  109.25  3.000
 V66  H8   C08  C09  110.50  3.000
 V66  H9   C08  C07  109.02  3.000
 V66  H8   C08  C07  110.06  3.000
 V66  C09  C08  C07  111.36  3.000
 V66  H10  C09  H11  106.45  3.000
 V66  H11  C09  C10  110.32  3.000
 V66  H10  C09  C10  109.23  3.000
 V66  H11  C09  C08  110.36  3.000
 V66  H10  C09  C08  109.41  3.000
 V66  C10  C09  C08  110.96  3.000
 V66  H12  C10  H13  106.28  3.000
 V66  H13  C10  C11  109.34  3.000
 V66  H12  C10  C11  109.78  3.000
 V66  H13  C10  C09  109.35  3.000
 V66  H12  C10  C09  110.34  3.000
 V66  C11  C10  C09  111.60  3.000
 V66  H15  C11  H14  106.55  3.000
 V66  H15  C11  C10  109.19  3.000
 V66  H14  C11  C10  109.30  3.000
 V66  H15  C11  C06  110.74  3.000
 V66  H14  C11  C06  109.02  3.000
 V66  C10  C11  C06  111.89  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
 V66  CONST_01  N33  C34  O35  C31     0.00   0.0  0
 V66  CONST_02  C34  N33  N32  C31     0.00   0.0  0
 V66  CONST_03  O35  C34  N33  N32     0.00   0.0  0
 V66  CONST_04  C34  O35  C31  N32     0.00   0.0  0
 V66  CONST_05  O35  C31  N32  N33     0.00   0.0  0
 V66  CONST_06  C16  C17  N18  C19   180.00   0.0  0
 V66  CONST_08  C04  C12  N13  C14   180.00   0.0  0
 V66  CONST_10  O24  C17  N18  C19     0.00   0.0  0
 V66  CONST_11  O27  C12  N13  C14     0.00   0.0  0
 V66  CONST_12  H1   N03  C02  C28     0.00   0.0  0
 V66  CONST_13  H22  N18  C17  C16     0.00   0.0  0
 V66  CONST_14  H16  N13  C12  C04     0.00   0.0  0
 V66  Var_01    C15  C16  C17  N18  -140.49  30.0  1
 V66  Var_02    C21  C20  C19  N18    82.91  30.0  1
 V66  Var_03    C22  C21  C20  C19   -64.96  30.0  1
 V66  Var_04    C17  N18  C19  C20  -171.30  30.0  1
 V66  Var_05    C23  C22  C21  C20  -172.57  30.0  1
 V66  Var_06    C34  C23  C22  C21  -176.72  30.0  1
 V66  Var_07    N33  C34  C23  C22  -107.69  30.0  1
 V66  Var_08    C31  C30  C29  C28   179.16  30.0  1
 V66  Var_09    O35  C31  C30  C29   -58.50  30.0  1
 V66  Var_10    C17  C16  C15  C14  -174.31  30.0  1
 V66  Var_11    C09  C10  C11  C06    55.34  30.0  1
 V66  Var_12    C09  C08  C07  C06   -55.71  30.0  1
 V66  Var_13    C10  C09  C08  C07    55.03  30.0  1
 V66  Var_14    C11  C10  C09  C08   -54.91  30.0  1
 V66  Var_15    C28  N36  C37  O43    -2.76  30.0  1
 V66  Var_16    C41  C39  O38  C37  -179.15  30.0  3
 V66  Var_17    N36  C37  O38  C39   177.50  30.0  2
 V66  Var_18    H45  C41  C39  O38    60.71  30.0  3
 V66  Var_19    H42  C40  C39  O38    53.28  30.0  3
 V66  Var_20    H48  C42  C39  O38    70.36  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
 V66  chir_01  C28  C02  C29  N36  positiv
 V66  chir_02  C14  N13  C15  C25  negativ
 V66  chir_03  C04  N03  C12  C05  positiv
 V66  chir_04  C06  C05  C11  C07  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
 V66  plan-1  C23  0.020
 V66  plan-1  C30  0.020
 V66  plan-1  C31  0.020
 V66  plan-1  N32  0.020
 V66  plan-1  N33  0.020
 V66  plan-1  C34  0.020
 V66  plan-1  O35  0.020
 V66  plan-2  O43  0.020
 V66  plan-2  C37  0.020
 V66  plan-2  O38  0.020
 V66  plan-2  N36  0.020
 V66  plan-3  C02  0.020
 V66  plan-3  C28  0.020
 V66  plan-3  N03  0.020
 V66  plan-3  C04  0.020
 V66  plan-3  H1   0.020
 V66  plan-3  O01  0.020
 V66  plan-4  N18  0.020
 V66  plan-4  C19  0.020
 V66  plan-4  C16  0.020
 V66  plan-4  C17  0.020
 V66  plan-4  O24  0.020
 V66  plan-4  H22  0.020
 V66  plan-5  N13  0.020
 V66  plan-5  C14  0.020
 V66  plan-5  C04  0.020
 V66  plan-5  C12  0.020
 V66  plan-5  O27  0.020
 V66  plan-5  H16  0.020

