# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:23:57 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(n1)[C@H](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6ccccc6
#
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
 EZ7  EZ7  N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide  ligand  67  40  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EZ7
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
 EZ7  C2   C  CR16  0  -0.355   -7.0381  -1.0690   2.0030
 EZ7  C3   C  CR6   0   0.377   -7.7598  -0.0968   1.2768
 EZ7  C4   C  CR16  0  -0.420   -7.1757   0.5555   0.1947
 EZ7  C11  C  CR56  0   0.198   -5.8687   0.1985  -0.1190
 EZ7  C12  C  CR56  0   0.345   -5.1846  -0.7617   0.6124
 EZ7  C16  C  CR16  0  -0.346   -2.6711   1.0108  -2.8059
 EZ7  C18  C  CR16  0  -0.341   -1.6130  -0.6880  -1.4986
 EZ7  C19  C  CR6   0   0.119   -0.4867  -0.5120  -2.2908
 EZ7  C60  C  CH3   0  -0.781  -11.3271   0.9357   1.9391
 EZ7  O59  O  O     0  -0.474   -9.8551   1.6242   0.1900
 EZ7  N7   N  NH1   0  -0.739   -9.0602   0.1495   1.7272
 EZ7  C1   C  CR16  0  -0.325   -5.7391  -1.4223   1.6892
 EZ7  O13  O  O     0  -0.451   -3.9497  -0.8832   0.0671
 EZ7  N10  N  N     0  -0.445   -5.0322   0.6593  -1.1151
 EZ7  C9   C  CR5   0   0.534   -3.9402  -0.0034  -0.9544
 EZ7  C17  C  CR6   0   0.065   -2.7271   0.1036  -1.7519
 EZ7  C15  C  CR16  0  -0.059   -1.5038   1.0906  -3.5447
 EZ7  N14  N  N     0  -0.404   -0.4275   0.3557  -3.2925
 EZ7  O24  O  O     0  -0.484    0.4604  -2.6298  -1.9843
 EZ7  N27  N  NT    0  -0.452    1.9172  -0.8953  -2.0378
 EZ7  C28  C  CH2   0  -0.321    2.2324   0.5063  -1.8280
 EZ7  C29  C  CH2   0  -0.281    2.9433   0.6939  -0.4989
 EZ7  C26  C  CH2   0  -0.322    3.0878  -1.7449  -1.9174
 EZ7  C25  C  CH2   0  -0.295    3.7793  -1.5298  -0.5834
 EZ7  N30  N  NT    0  -0.430    4.1388  -0.1299  -0.4192
 EZ7  C40  C  CH1   0  -0.153    4.8755   0.1216   0.8090
 EZ7  C52  C  CR5   0   0.360    6.0857  -0.7554   0.8985
 EZ7  N56  N  N     0  -0.260    6.3659  -1.5078   1.9423
 EZ7  N53  N  N     0  -0.318    7.0425  -0.8433  -0.0369
 EZ7  N54  N  N     0  -0.064    7.9303  -1.6605   0.4288
 EZ7  N55  N  NR5   0  -0.082    7.5128  -2.0387   1.6003
 EZ7  C57  C  CH3   0  -0.502    8.2420  -2.9609   2.4410
 EZ7  C44  C  CR6   0   0.081    5.3342   1.5643   0.9077
 EZ7  C43  C  CR16  0  -0.318    5.2412   2.2411   2.1170
 EZ7  C42  C  CR16  0  -0.251    5.7032   3.5470   2.2324
 EZ7  C41  C  CR16  0  -0.260    6.2577   4.1869   1.1335
 EZ7  C46  C  CR16  0  -0.241    6.3493   3.5145  -0.0804
 EZ7  C45  C  CR16  0  -0.269    5.8939   2.2097  -0.1924
 EZ7  H1   H  HCR6  0   0.283   -7.5186  -1.5606   2.8399
 EZ7  H2   H  HCR6  0   0.292   -7.6955   1.3029  -0.3809
 EZ7  H3   H  HCR6  0   0.282   -3.5142   1.6424  -3.0475
 EZ7  H4   H  HCR6  0   0.284   -1.6051  -1.4207  -0.7040
 EZ7  H5   H  HCH3  0   0.275  -12.0782   0.4343   1.3274
 EZ7  H6   H  HCH3  0   0.255  -11.2795   0.4290   2.9008
 EZ7  H7   H  HCH3  0   0.271  -11.6662   1.9579   2.0993
 EZ7  H8   H  HNH1  0   0.418   -9.3235  -0.3597   2.5564
 EZ7  H9   H  HCR6  0   0.286   -5.2051  -2.1697   2.2589
 EZ7  H10  H  HCR6  0   0.280   -1.4344   1.7826  -4.3751
 EZ7  H11  H  HCH2  0   0.249    2.8731   0.8545  -2.6423
 EZ7  H12  H  HCH2  0   0.279    1.3368   1.1183  -1.8343
 EZ7  H13  H  HCH2  0   0.262    3.2125   1.7467  -0.4127
 EZ7  H14  H  HCH2  0   0.212    2.2405   0.4713   0.3221
 EZ7  H15  H  HCH2  0   0.272    2.8029  -2.7875  -2.0240
 EZ7  H16  H  HCH2  0   0.254    3.7788  -1.5001  -2.7294
 EZ7  H17  H  HCH2  0   0.213    3.1260  -1.8854   0.2300
 EZ7  H18  H  HCH2  0   0.262    4.6743  -2.1523  -0.5732
 EZ7  H20  H  HCH1  0   0.256    4.2624  -0.1030   1.6975
 EZ7  H21  H  HCH3  0   0.280    7.6448  -3.8527   2.6110
 EZ7  H22  H  HCH3  0   0.279    9.1619  -3.2264   1.9317
 EZ7  H23  H  HCH3  0   0.280    8.4710  -2.4848   3.3903
 EZ7  H24  H  HCR6  0   0.258    4.8041   1.7477   2.9772
 EZ7  H25  H  HCR6  0   0.261    5.6246   4.0635   3.1804
 EZ7  H26  H  HCR6  0   0.258    6.6151   5.2048   1.2207
 EZ7  H27  H  HCR6  0   0.257    6.7780   4.0092  -0.9425
 EZ7  H28  H  HCR6  0   0.254    5.9606   1.6906  -1.1398
 EZ7  C23  C  C     0   0.528    0.6863  -1.4300  -2.0777
 EZ7  C58  C  C     0   0.518  -10.0171   0.9525   1.1941

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
 EZ7  C60  C58  single    1.507  0.020  1.507
 EZ7  N7   C58  single    1.358  0.020  1.358
 EZ7  N7   C3   single    1.398  0.020  1.398
 EZ7  C2   C3   aromatic  1.412  0.020  1.412
 EZ7  C2   C1   aromatic  1.382  0.020  1.382
 EZ7  C58  O59  double    1.219  0.020  1.219
 EZ7  C3   C4   aromatic  1.392  0.020  1.392
 EZ7  C1   C12  aromatic  1.380  0.020  1.380
 EZ7  C4   C11  aromatic  1.391  0.020  1.391
 EZ7  C12  C11  aromatic  1.387  0.020  1.387
 EZ7  C12  O13  aromatic  1.355  0.020  1.355
 EZ7  C11  N10  aromatic  1.380  0.020  1.380
 EZ7  O13  C9   aromatic  1.348  0.020  1.348
 EZ7  N10  C9   aromatic  1.287  0.020  1.287
 EZ7  C9   C17  single    1.456  0.020  1.456
 EZ7  C17  C16  aromatic  1.392  0.020  1.392
 EZ7  C17  C18  aromatic  1.390  0.020  1.390
 EZ7  C16  C15  aromatic  1.384  0.020  1.384
 EZ7  C18  C19  aromatic  1.388  0.020  1.388
 EZ7  C15  N14  aromatic  1.327  0.020  1.327
 EZ7  C19  N14  aromatic  1.327  0.020  1.327
 EZ7  C19  C23  single    1.505  0.020  1.505
 EZ7  C57  N55  single    1.445  0.020  1.445
 EZ7  C26  N27  single    1.451  0.020  1.451
 EZ7  C26  C25  single    1.518  0.020  1.518
 EZ7  C23  N27  single    1.343  0.020  1.343
 EZ7  C23  O24  double    1.224  0.020  1.224
 EZ7  N55  N56  aromatic  1.309  0.020  1.309
 EZ7  N55  N54  aromatic  1.300  0.020  1.300
 EZ7  N27  C28  single    1.452  0.020  1.452
 EZ7  N56  C52  aromatic  1.317  0.020  1.317
 EZ7  C25  N30  single    1.455  0.020  1.455
 EZ7  N54  N53  aromatic  1.293  0.020  1.293
 EZ7  N30  C29  single    1.454  0.020  1.454
 EZ7  N30  C40  single    1.454  0.020  1.454
 EZ7  C28  C29  single    1.519  0.020  1.519
 EZ7  C52  N53  aromatic  1.341  0.020  1.341
 EZ7  C52  C40  single    1.497  0.020  1.497
 EZ7  C40  C44  single    1.517  0.020  1.517
 EZ7  C45  C44  aromatic  1.393  0.020  1.393
 EZ7  C45  C46  aromatic  1.386  0.020  1.386
 EZ7  C44  C43  aromatic  1.389  0.020  1.389
 EZ7  C46  C41  aromatic  1.391  0.020  1.391
 EZ7  C43  C42  aromatic  1.390  0.020  1.390
 EZ7  C41  C42  aromatic  1.387  0.020  1.387
 EZ7  C2   H1   single    0.930  0.020  1.080
 EZ7  C4   H2   single    0.930  0.020  1.080
 EZ7  C16  H3   single    0.930  0.020  1.080
 EZ7  C18  H4   single    0.930  0.020  1.080
 EZ7  C60  H5   single    0.970  0.020  1.090
 EZ7  C60  H6   single    0.970  0.020  1.090
 EZ7  C60  H7   single    0.970  0.020  1.090
 EZ7  N7   H8   single    0.860  0.020  1.020
 EZ7  C1   H9   single    0.930  0.020  1.080
 EZ7  C15  H10  single    0.930  0.020  1.080
 EZ7  C28  H11  single    0.970  0.020  1.090
 EZ7  C28  H12  single    0.970  0.020  1.090
 EZ7  C29  H13  single    0.970  0.020  1.090
 EZ7  C29  H14  single    0.970  0.020  1.090
 EZ7  C26  H15  single    0.970  0.020  1.090
 EZ7  C26  H16  single    0.970  0.020  1.090
 EZ7  C25  H17  single    0.970  0.020  1.090
 EZ7  C25  H18  single    0.970  0.020  1.090
 EZ7  C40  H20  single    0.970  0.020  1.090
 EZ7  C57  H21  single    0.970  0.020  1.090
 EZ7  C57  H22  single    0.970  0.020  1.090
 EZ7  C57  H23  single    0.970  0.020  1.090
 EZ7  C43  H24  single    0.930  0.020  1.080
 EZ7  C42  H25  single    0.930  0.020  1.080
 EZ7  C41  H26  single    0.930  0.020  1.080
 EZ7  C46  H27  single    0.930  0.020  1.080
 EZ7  C45  H28  single    0.930  0.020  1.080

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
 EZ7  H1   C2   C1   118.45  3.000
 EZ7  H1   C2   C3   118.90  3.000
 EZ7  C1   C2   C3   122.65  3.000
 EZ7  N7   C3   C4   123.93  3.000
 EZ7  C4   C3   C2   120.54  3.000
 EZ7  N7   C3   C2   115.53  3.000
 EZ7  H2   C4   C11  120.74  3.000
 EZ7  H2   C4   C3   122.56  3.000
 EZ7  C11  C4   C3   116.70  3.000
 EZ7  N10  C11  C12  108.23  3.000
 EZ7  N10  C11  C4   130.30  3.000
 EZ7  C12  C11  C4   121.47  3.000
 EZ7  O13  C12  C1   129.59  3.000
 EZ7  O13  C12  C11  107.41  3.000
 EZ7  C1   C12  C11  123.00  3.000
 EZ7  H3   C16  C15  120.33  3.000
 EZ7  H3   C16  C17  121.25  3.000
 EZ7  C15  C16  C17  118.42  3.000
 EZ7  H4   C18  C17  121.72  3.000
 EZ7  H4   C18  C19  119.97  3.000
 EZ7  C17  C18  C19  118.31  3.000
 EZ7  C23  C19  N14  118.11  3.000
 EZ7  C23  C19  C18  118.32  3.000
 EZ7  N14  C19  C18  123.37  3.000
 EZ7  H7   C60  H6   108.71  3.000
 EZ7  H7   C60  H5   107.44  3.000
 EZ7  H6   C60  H5   108.16  3.000
 EZ7  H7   C60  C58  109.45  3.000
 EZ7  H6   C60  C58  113.83  3.000
 EZ7  H5   C60  C58  109.05  3.000
 EZ7  H8   N7   C58  115.95  3.000
 EZ7  H8   N7   C3   114.77  3.000
 EZ7  C58  N7   C3   129.28  3.000
 EZ7  H9   C1   C12  122.95  3.000
 EZ7  H9   C1   C2   121.42  3.000
 EZ7  C12  C1   C2   115.63  3.000
 EZ7  C9   O13  C12  104.64  3.000
 EZ7  C9   N10  C11  104.60  3.000
 EZ7  C17  C9   N10  126.92  3.000
 EZ7  C17  C9   O13  117.96  3.000
 EZ7  N10  C9   O13  115.13  3.000
 EZ7  C9   C17  C18  121.76  3.000
 EZ7  C18  C17  C16  118.48  3.000
 EZ7  C9   C17  C16  119.76  3.000
 EZ7  H10  C15  N14  116.58  3.000
 EZ7  H10  C15  C16  120.01  3.000
 EZ7  N14  C15  C16  123.41  3.000
 EZ7  C15  N14  C19  118.00  3.000
 EZ7  C26  N27  C28  112.21  3.000
 EZ7  C28  N27  C23  126.00  3.000
 EZ7  C26  N27  C23  120.58  3.000
 EZ7  H12  C28  H11  107.45  3.000
 EZ7  H12  C28  C29  108.78  3.000
 EZ7  H11  C28  C29  109.77  3.000
 EZ7  H12  C28  N27  111.37  3.000
 EZ7  H11  C28  N27  109.09  3.000
 EZ7  C29  C28  N27  110.32  3.000
 EZ7  H14  C29  H13  107.05  3.000
 EZ7  H14  C29  N30  111.64  3.000
 EZ7  H13  C29  N30  109.86  3.000
 EZ7  H14  C29  C28  109.15  3.000
 EZ7  H13  C29  C28  107.70  3.000
 EZ7  N30  C29  C28  111.27  3.000
 EZ7  H16  C26  H15  107.91  3.000
 EZ7  H16  C26  C25  109.45  3.000
 EZ7  H15  C26  C25  109.98  3.000
 EZ7  H16  C26  N27  108.47  3.000
 EZ7  H15  C26  N27  110.01  3.000
 EZ7  C25  C26  N27  110.94  3.000
 EZ7  H18  C25  H17  107.19  3.000
 EZ7  H18  C25  N30  110.21  3.000
 EZ7  H17  C25  N30  111.94  3.000
 EZ7  H18  C25  C26  107.54  3.000
 EZ7  H17  C25  C26  109.44  3.000
 EZ7  N30  C25  C26  110.37  3.000
 EZ7  C40  N30  C25  112.77  3.000
 EZ7  C40  N30  C29  111.40  3.000
 EZ7  C25  N30  C29  109.62  3.000
 EZ7  H20  C40  C44  108.03  3.000
 EZ7  H20  C40  C52  106.38  3.000
 EZ7  C44  C40  C52  107.99  3.000
 EZ7  H20  C40  N30  111.33  3.000
 EZ7  C44  C40  N30  111.87  3.000
 EZ7  C52  C40  N30  111.01  3.000
 EZ7  N53  C52  N56  111.32  3.000
 EZ7  N53  C52  C40  124.99  3.000
 EZ7  N56  C52  C40  123.64  3.000
 EZ7  N55  N56  C52  102.18  3.000
 EZ7  N54  N53  C52  106.26  3.000
 EZ7  N55  N54  N53  106.73  3.000
 EZ7  C57  N55  N54  123.21  3.000
 EZ7  N54  N55  N56  113.50  3.000
 EZ7  C57  N55  N56  123.28  3.000
 EZ7  H23  C57  H22  109.81  3.000
 EZ7  H23  C57  H21  109.80  3.000
 EZ7  H22  C57  H21  109.80  3.000
 EZ7  H23  C57  N55  109.57  3.000
 EZ7  H22  C57  N55  108.11  3.000
 EZ7  H21  C57  N55  109.72  3.000
 EZ7  C45  C44  C43  119.26  3.000
 EZ7  C43  C44  C40  119.99  3.000
 EZ7  C45  C44  C40  120.72  3.000
 EZ7  H24  C43  C42  119.73  3.000
 EZ7  H24  C43  C44  119.75  3.000
 EZ7  C42  C43  C44  120.52  3.000
 EZ7  H25  C42  C41  120.18  3.000
 EZ7  H25  C42  C43  119.79  3.000
 EZ7  C41  C42  C43  120.03  3.000
 EZ7  H26  C41  C46  120.22  3.000
 EZ7  H26  C41  C42  120.13  3.000
 EZ7  C46  C41  C42  119.65  3.000
 EZ7  H27  C46  C45  119.72  3.000
 EZ7  H27  C46  C41  120.02  3.000
 EZ7  C45  C46  C41  120.26  3.000
 EZ7  H28  C45  C46  120.12  3.000
 EZ7  H28  C45  C44  119.59  3.000
 EZ7  C46  C45  C44  120.28  3.000
 EZ7  N27  C23  O24  123.85  3.000
 EZ7  O24  C23  C19  117.70  3.000
 EZ7  N27  C23  C19  118.42  3.000
 EZ7  N7   C58  O59  123.74  3.000
 EZ7  O59  C58  C60  121.93  3.000
 EZ7  N7   C58  C60  114.32  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
 EZ7  CONST_01  C11  C4   C3   C2      0.00   0.0  0
 EZ7  CONST_02  C11  C12  C1   C2      0.00   0.0  0
 EZ7  CONST_03  O13  C12  C1   C2    180.00   0.0  0
 EZ7  CONST_04  C12  C1   C2   C3      0.00   0.0  0
 EZ7  CONST_05  C12  C11  C4   C3      0.00   0.0  0
 EZ7  CONST_06  N10  C11  C4   C3    180.00   0.0  0
 EZ7  CONST_07  C1   C2   C3   C4      0.00   0.0  0
 EZ7  CONST_08  C1   C12  C11  C4      0.00   0.0  0
 EZ7  CONST_09  O13  C12  C11  C4    180.00   0.0  0
 EZ7  CONST_10  C9   N10  C11  C4    180.00   0.0  0
 EZ7  CONST_11  C9   O13  C12  C11     0.00   0.0  0
 EZ7  CONST_12  O13  C9   N10  C11     0.00   0.0  0
 EZ7  CONST_13  C17  C9   N10  C11   180.00   0.0  0
 EZ7  CONST_14  C9   N10  C11  C12     0.00   0.0  0
 EZ7  CONST_15  N10  C9   O13  C12     0.00   0.0  0
 EZ7  CONST_16  C17  C9   O13  C12   180.00   0.0  0
 EZ7  CONST_17  O13  C9   C17  C16   180.00   0.0  0
 EZ7  CONST_18  N10  C9   C17  C16     0.00   0.0  0
 EZ7  CONST_19  C19  C18  C17  C16     0.00   0.0  0
 EZ7  CONST_20  C19  N14  C15  C16     0.00   0.0  0
 EZ7  CONST_21  O13  C9   C17  C18     0.00   0.0  0
 EZ7  CONST_22  N10  C9   C17  C18   180.00   0.0  0
 EZ7  CONST_23  C15  C16  C17  C18     0.00   0.0  0
 EZ7  CONST_24  C15  N14  C19  C18     0.00   0.0  0
 EZ7  CONST_25  C9   C17  C18  C19   180.00   0.0  0
 EZ7  CONST_26  N10  C11  C12  C1    180.00   0.0  0
 EZ7  CONST_27  C9   O13  C12  C1    180.00   0.0  0
 EZ7  CONST_28  N10  C11  C12  O13     0.00   0.0  0
 EZ7  CONST_29  C15  C16  C17  C9    180.00   0.0  0
 EZ7  CONST_30  N14  C15  C16  C17     0.00   0.0  0
 EZ7  CONST_31  N14  C19  C18  C17     0.00   0.0  0
 EZ7  CONST_32  N54  N55  N56  C52     0.00   0.0  0
 EZ7  CONST_33  N55  N54  N53  C52     0.00   0.0  0
 EZ7  CONST_34  N53  N54  N55  N56     0.00   0.0  0
 EZ7  CONST_35  N54  N53  C52  N56     0.00   0.0  0
 EZ7  CONST_36  N55  N56  C52  N53     0.00   0.0  0
 EZ7  CONST_37  C41  C46  C45  C44     0.00   0.0  0
 EZ7  CONST_38  C41  C42  C43  C44     0.00   0.0  0
 EZ7  CONST_39  C46  C45  C44  C43     0.00   0.0  0
 EZ7  CONST_40  C46  C41  C42  C43     0.00   0.0  0
 EZ7  CONST_41  C45  C44  C43  C42     0.00   0.0  0
 EZ7  CONST_42  C45  C46  C41  C42     0.00   0.0  0
 EZ7  CONST_43  N7   C3   C4   C11   180.00   0.0  0
 EZ7  CONST_44  C1   C2   C3   N7    180.00   0.0  0
 EZ7  CONST_45  C23  C19  C18  C17   180.00   0.0  0
 EZ7  CONST_46  C23  C19  N14  C15   180.00   0.0  0
 EZ7  CONST_47  N55  N56  C52  C40   180.00   0.0  0
 EZ7  CONST_48  N54  N53  C52  C40   180.00   0.0  0
 EZ7  CONST_49  C46  C45  C44  C40   180.00   0.0  0
 EZ7  CONST_50  C42  C43  C44  C40   180.00   0.0  0
 EZ7  CONST_51  C57  N55  N56  C52   180.00   0.0  0
 EZ7  CONST_52  C57  N55  N54  N53   180.00   0.0  0
 EZ7  CONST_53  C26  N27  C23  C19   180.00   0.0  0
 EZ7  CONST_55  H2   C4   C3   C2    180.00   0.0  0
 EZ7  CONST_56  H9   C1   C2   C3    180.00   0.0  0
 EZ7  CONST_57  H1   C2   C3   C4    180.00   0.0  0
 EZ7  CONST_58  H4   C18  C17  C16   180.00   0.0  0
 EZ7  CONST_59  H3   C16  C17  C18   180.00   0.0  0
 EZ7  CONST_60  H10  C15  N14  C19   180.00   0.0  0
 EZ7  CONST_61  H27  C46  C45  C44   180.00   0.0  0
 EZ7  CONST_62  H25  C42  C43  C44   180.00   0.0  0
 EZ7  CONST_63  H28  C45  C44  C43   180.00   0.0  0
 EZ7  CONST_64  H26  C41  C42  C43   180.00   0.0  0
 EZ7  CONST_65  H24  C43  C42  C41   180.00   0.0  0
 EZ7  CONST_66  C26  N27  C23  O24     0.00   0.0  0
 EZ7  CONST_68  C58  N7   C3   C2    180.00   0.0  0
 EZ7  CONST_69  C58  N7   C3   C4      0.00   0.0  0
 EZ7  CONST_70  H8   N7   C3   C2      0.00   0.0  0
 EZ7  CONST_71  C60  C58  N7   C3    180.00   0.0  0
 EZ7  CONST_72  O59  C58  N7   C3      0.00   0.0  0
 EZ7  Var_01    N30  C25  C26  N27   -56.83  30.0  1
 EZ7  Var_02    N30  C29  C28  N27    56.17  30.0  1
 EZ7  Var_03    C25  C26  N27  C28    54.85  30.0  1
 EZ7  Var_04    C25  N30  C29  C28   -58.77  30.0  1
 EZ7  Var_05    C26  C25  N30  C29    58.65  30.0  1
 EZ7  Var_06    C26  N27  C28  C29   -54.10  30.0  1
 EZ7  Var_07    N27  C23  C19  C18  -135.44  30.0  2
 EZ7  Var_08    H21  C57  N55  N56    61.58  30.0  2
 EZ7  Var_09    H5   C60  C58  O59    68.82  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
 EZ7  chir_01  C40  N30  C52  C44  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
 EZ7  plan-1  C40  0.020
 EZ7  plan-1  C52  0.020
 EZ7  plan-1  N56  0.020
 EZ7  plan-1  N53  0.020
 EZ7  plan-1  N54  0.020
 EZ7  plan-1  N55  0.020
 EZ7  plan-1  C57  0.020
 EZ7  plan-2  C16  0.020
 EZ7  plan-2  C18  0.020
 EZ7  plan-2  C19  0.020
 EZ7  plan-2  C9   0.020
 EZ7  plan-2  C17  0.020
 EZ7  plan-2  C15  0.020
 EZ7  plan-2  N14  0.020
 EZ7  plan-2  H3   0.020
 EZ7  plan-2  H4   0.020
 EZ7  plan-2  H10  0.020
 EZ7  plan-2  C23  0.020
 EZ7  plan-3  C40  0.020
 EZ7  plan-3  C44  0.020
 EZ7  plan-3  C43  0.020
 EZ7  plan-3  C42  0.020
 EZ7  plan-3  C41  0.020
 EZ7  plan-3  C46  0.020
 EZ7  plan-3  C45  0.020
 EZ7  plan-3  H24  0.020
 EZ7  plan-3  H25  0.020
 EZ7  plan-3  H26  0.020
 EZ7  plan-3  H27  0.020
 EZ7  plan-3  H28  0.020
 EZ7  plan-4  C2   0.020
 EZ7  plan-4  C3   0.020
 EZ7  plan-4  C4   0.020
 EZ7  plan-4  C11  0.020
 EZ7  plan-4  C12  0.020
 EZ7  plan-4  N7   0.020
 EZ7  plan-4  C1   0.020
 EZ7  plan-4  O13  0.020
 EZ7  plan-4  N10  0.020
 EZ7  plan-4  C9   0.020
 EZ7  plan-4  C17  0.020
 EZ7  plan-4  H1   0.020
 EZ7  plan-4  H2   0.020
 EZ7  plan-4  H9   0.020
 EZ7  plan-5  C3   0.020
 EZ7  plan-5  C60  0.020
 EZ7  plan-5  O59  0.020
 EZ7  plan-5  N7   0.020
 EZ7  plan-5  H8   0.020
 EZ7  plan-5  C58  0.020
 EZ7  plan-6  C19  0.020
 EZ7  plan-6  O24  0.020
 EZ7  plan-6  N27  0.020
 EZ7  plan-6  C28  0.020
 EZ7  plan-6  C26  0.020
 EZ7  plan-6  C23  0.020

