# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 00:30:15 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5CCN(C)CC5)ncc13
#
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
 X8J  X8J  "5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one"
  ligand  66  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X8J
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
 X8J  N1   N  N     0  -0.468  58.1009   -8.4032   98.8598
 X8J  C7   C  CR6   0   0.384  57.1364   -6.7266  102.1599
 X8J  C8   C  CH3   0  -0.438  57.0067   -7.8496  104.2484
 X8J  N2   N  NH1   0  -0.744  58.9868   -7.3109  100.6866
 X8J  C9   C  CR16  0  -0.498  56.0014   -5.9737  102.4251
 X8J  O1   O  O2    0  -0.461  57.6583   -7.6233  103.0155
 X8J  C1   C  CH2   0  -0.330  59.9130  -12.3995   97.5149
 X8J  C5   C  CR6   0   0.575  59.1384   -8.1795   99.6616
 X8J  C6   C  CR6   0   0.200  57.8246   -6.5619  100.9477
 X8J  N3   N  NT    0  -0.517  54.3639   -4.3067  101.7910
 X8J  C4   C  CR6   0   0.480  58.2490   -9.2802   97.8879
 X8J  C3   C  CR6   0   0.149  59.4329  -10.0062   97.7242
 X8J  C2   C  CH3   0  -0.657  58.7114  -13.0797   98.1484
 X8J  N4   N  NT    0  -0.410  51.7842   -3.0867  101.9503
 X8J  N    N  NT    0  -0.560  59.5474  -11.1290   96.8802
 X8J  C    C  C     0   0.541  59.1468  -11.1429   95.5864
 X8J  O    O  O     0  -0.465  59.2597  -12.1353   94.8838
 X8J  C10  C  CR6   0   0.399  55.4952   -5.0597  101.4866
 X8J  C11  C  CH2   0  -0.305  53.2311   -5.0005  102.3901
 X8J  C12  C  CH2   0  -0.283  52.2302   -4.0176  102.9637
 X8J  C13  C  CH3   0  -0.516  50.7684   -2.1905  102.4525
 X8J  C14  C  CH2   0  -0.279  52.9238   -2.3666  101.4265
 X8J  C15  C  CH2   0  -0.311  53.9414   -3.3148  100.8226
 X8J  C16  C  CR16  0  -0.397  56.1813   -4.9147  100.2767
 X8J  C17  C  CR16  0  -0.246  57.3343   -5.6458  100.0358
 X8J  C18  C  CR16  0  -0.054  60.4671   -9.6373   98.5713
 X8J  C19  C  CH3   0  -0.559  55.8815   -9.0414   97.4525
 X8J  C20  C  CR6   0   0.299  57.5370   -9.1820   95.6466
 X8J  C21  C  CR6   0  -0.103  58.5498   -9.9045   95.0072
 X8J  C22  C  CR16  0  -0.289  58.8957   -9.5895   93.6941
 X8J  C23  C  CR16  0  -0.255  58.2598   -8.5689   93.0112
 X8J  C24  C  CR16  0  -0.249  57.2292   -7.8798   93.6350
 X8J  C25  C  CR16  0  -0.297  56.8713   -8.1805   94.9383
 X8J  N5   N  N     0  -0.461  60.3481   -8.7322   99.5258
 X8J  N6   N  NT    0  -0.567  57.1988   -9.4479   96.9932
 X8J  H1   H  HCH3  0   0.260  57.5799   -8.6169  104.7626
 X8J  H2   H  HCH3  0   0.229  56.9846   -6.9515  104.8712
 X8J  H3   H  HCH3  0   0.229  55.9833   -8.2078  104.1098
 X8J  H4   H  HNH1  0   0.395  59.7748   -7.2254  101.3100
 X8J  H5   H  HCR6  0   0.284  55.5060   -6.0769  103.3797
 X8J  H6   H  HCH2  0   0.261  60.3749  -13.0404   96.7684
 X8J  H7   H  HCH2  0   0.256  60.6733  -12.2018   98.2683
 X8J  H8   H  HCH3  0   0.237  59.0208  -13.9996   98.6444
 X8J  H9   H  HCH3  0   0.230  58.2441  -12.4375   98.8959
 X8J  H10  H  HCH3  0   0.233  57.9624  -13.3358   97.3995
 X8J  H12  H  HCH2  0   0.217  52.7309   -5.6351  101.6444
 X8J  H13  H  HCH2  0   0.253  53.5639   -5.6499  103.1967
 X8J  H14  H  HCH2  0   0.193  52.6837   -3.4944  103.8238
 X8J  H15  H  HCH2  0   0.240  51.3732   -4.5792  103.3429
 X8J  H16  H  HCH3  0   0.233  49.9056   -2.7610  102.7995
 X8J  H17  H  HCH3  0   0.191  51.1171   -1.5663  103.2899
 X8J  H18  H  HCH3  0   0.233  50.4314   -1.5244  101.6572
 X8J  H19  H  HCH2  0   0.193  53.4150   -1.7601  102.2081
 X8J  H20  H  HCH2  0   0.240  52.5915   -1.6782  100.6461
 X8J  H21  H  HCH2  0   0.213  53.5174   -3.7828   99.9214
 X8J  H22  H  HCH2  0   0.250  54.8017   -2.7225  100.5095
 X8J  H23  H  HCR6  0   0.263  55.8336   -4.2420   99.5071
 X8J  H24  H  HCR6  0   0.256  57.8560   -5.5097   99.0971
 X8J  H25  H  HCR6  0   0.283  61.4372  -10.1169   98.4821
 X8J  H26  H  HCH3  0   0.265  55.6830   -9.5084   98.4142
 X8J  H27  H  HCH3  0   0.237  55.7642   -7.9621   97.5702
 X8J  H28  H  HCH3  0   0.258  55.1404   -9.4015   96.7419
 X8J  H29  H  HCR6  0   0.263  59.6698  -10.1636   93.2021
 X8J  H30  H  HCR6  0   0.259  58.5479   -8.3292   91.9966
 X8J  H31  H  HCR6  0   0.265  56.7036   -7.0925   93.1104
 X8J  H32  H  HCR6  0   0.276  56.0747   -7.6173   95.4041

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
 X8J  C23  C22  aromatic  1.383  0.020  1.383
 X8J  C23  C24  aromatic  1.388  0.020  1.388
 X8J  C22  C21  aromatic  1.394  0.020  1.394
 X8J  C24  C25  aromatic  1.385  0.020  1.385
 X8J  O    C    double    1.221  0.020  1.221
 X8J  C21  C    single    1.492  0.020  1.492
 X8J  C21  C20  aromatic  1.399  0.020  1.399
 X8J  C25  C20  aromatic  1.396  0.020  1.396
 X8J  C    N    single    1.354  0.020  1.354
 X8J  C20  N6   single    1.414  0.020  1.414
 X8J  N    C1   single    1.467  0.020  1.467
 X8J  N    C3   single    1.409  0.020  1.409
 X8J  N6   C19  single    1.453  0.020  1.453
 X8J  N6   C4   single    1.390  0.020  1.390
 X8J  C2   C1   single    1.519  0.020  1.519
 X8J  C3   C4   aromatic  1.398  0.020  1.398
 X8J  C3   C18  aromatic  1.387  0.020  1.387
 X8J  C4   N1   aromatic  1.317  0.020  1.317
 X8J  C18  N5   aromatic  1.321  0.020  1.321
 X8J  N1   C5   aromatic  1.330  0.020  1.330
 X8J  C5   N5   aromatic  1.337  0.020  1.337
 X8J  C5   N2   single    1.352  0.020  1.352
 X8J  C17  C16  aromatic  1.386  0.020  1.386
 X8J  C17  C6   aromatic  1.382  0.020  1.382
 X8J  C16  C10  aromatic  1.398  0.020  1.398
 X8J  N2   C6   single    1.407  0.020  1.407
 X8J  C6   C7   aromatic  1.404  0.020  1.404
 X8J  C15  C14  single    1.516  0.020  1.516
 X8J  C15  N3   single    1.449  0.020  1.449
 X8J  C10  N3   single    1.393  0.020  1.393
 X8J  C10  C9   aromatic  1.404  0.020  1.404
 X8J  C14  N4   single    1.446  0.020  1.446
 X8J  N3   C11  single    1.457  0.020  1.457
 X8J  N4   C13  single    1.445  0.020  1.445
 X8J  N4   C12  single    1.447  0.020  1.447
 X8J  C11  C12  single    1.515  0.020  1.515
 X8J  C7   C9   aromatic  1.388  0.020  1.388
 X8J  C7   O1   single    1.345  0.020  1.345
 X8J  O1   C8   single    1.413  0.020  1.413
 X8J  C8   H1   single    0.970  0.020  1.090
 X8J  C8   H2   single    0.970  0.020  1.090
 X8J  C8   H3   single    0.970  0.020  1.090
 X8J  N2   H4   single    0.860  0.020  1.020
 X8J  C9   H5   single    0.930  0.020  1.080
 X8J  C1   H6   single    0.970  0.020  1.090
 X8J  C1   H7   single    0.970  0.020  1.090
 X8J  C2   H8   single    0.970  0.020  1.090
 X8J  C2   H9   single    0.970  0.020  1.090
 X8J  C2   H10  single    0.970  0.020  1.090
 X8J  C11  H12  single    0.970  0.020  1.090
 X8J  C11  H13  single    0.970  0.020  1.090
 X8J  C12  H14  single    0.970  0.020  1.090
 X8J  C12  H15  single    0.970  0.020  1.090
 X8J  C13  H16  single    0.970  0.020  1.090
 X8J  C13  H17  single    0.970  0.020  1.090
 X8J  C13  H18  single    0.970  0.020  1.090
 X8J  C14  H19  single    0.970  0.020  1.090
 X8J  C14  H20  single    0.970  0.020  1.090
 X8J  C15  H21  single    0.970  0.020  1.090
 X8J  C15  H22  single    0.970  0.020  1.090
 X8J  C16  H23  single    0.930  0.020  1.080
 X8J  C17  H24  single    0.930  0.020  1.080
 X8J  C18  H25  single    0.930  0.020  1.080
 X8J  C19  H26  single    0.970  0.020  1.090
 X8J  C19  H27  single    0.970  0.020  1.090
 X8J  C19  H28  single    0.970  0.020  1.090
 X8J  C22  H29  single    0.930  0.020  1.080
 X8J  C23  H30  single    0.930  0.020  1.080
 X8J  C24  H31  single    0.930  0.020  1.080
 X8J  C25  H32  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
 X8J  C4   N1   C5   117.97  3.000
 X8J  C6   C7   O1   115.94  3.000
 X8J  O1   C7   C9   123.89  3.000
 X8J  C6   C7   C9   120.16  3.000
 X8J  H3   C8   H2   108.82  3.000
 X8J  H3   C8   H1   108.81  3.000
 X8J  H2   C8   H1   108.73  3.000
 X8J  H3   C8   O1   111.94  3.000
 X8J  H2   C8   O1   112.02  3.000
 X8J  H1   C8   O1   106.41  3.000
 X8J  H4   N2   C6   119.05  3.000
 X8J  H4   N2   C5   115.82  3.000
 X8J  C6   N2   C5   125.12  3.000
 X8J  H5   C9   C10  119.16  3.000
 X8J  H5   C9   C7   119.48  3.000
 X8J  C10  C9   C7   121.35  3.000
 X8J  C8   O1   C7   118.88  3.000
 X8J  H7   C1   H6   106.60  3.000
 X8J  H7   C1   N    108.44  3.000
 X8J  H6   C1   N    108.64  3.000
 X8J  H7   C1   C2   110.19  3.000
 X8J  H6   C1   C2   111.01  3.000
 X8J  N    C1   C2   111.79  3.000
 X8J  N5   C5   N2   116.36  3.000
 X8J  N2   C5   N1   118.53  3.000
 X8J  N5   C5   N1   125.10  3.000
 X8J  C17  C6   N2   121.55  3.000
 X8J  N2   C6   C7   120.18  3.000
 X8J  C17  C6   C7   118.27  3.000
 X8J  C15  N3   C11  111.96  3.000
 X8J  C11  N3   C10  117.64  3.000
 X8J  C15  N3   C10  117.44  3.000
 X8J  N6   C4   C3   120.12  3.000
 X8J  C3   C4   N1   121.81  3.000
 X8J  N6   C4   N1   118.05  3.000
 X8J  C18  C3   N    121.14  3.000
 X8J  C18  C3   C4   114.95  3.000
 X8J  N    C3   C4   123.54  3.000
 X8J  H10  C2   H9   108.36  3.000
 X8J  H10  C2   H8   108.03  3.000
 X8J  H9   C2   H8   107.86  3.000
 X8J  H10  C2   C1   111.24  3.000
 X8J  H9   C2   C1   111.17  3.000
 X8J  H8   C2   C1   110.06  3.000
 X8J  C14  N4   C13  111.78  3.000
 X8J  C13  N4   C12  111.87  3.000
 X8J  C14  N4   C12  109.34  3.000
 X8J  C    N    C3   123.80  3.000
 X8J  C3   N    C1   116.82  3.000
 X8J  C    N    C1   118.57  3.000
 X8J  C21  C    O    119.23  3.000
 X8J  C21  C    N    118.73  3.000
 X8J  O    C    N    122.04  3.000
 X8J  C16  C10  N3   122.11  3.000
 X8J  N3   C10  C9   119.91  3.000
 X8J  C16  C10  C9   117.95  3.000
 X8J  H13  C11  H12  107.31  3.000
 X8J  H13  C11  C12  107.98  3.000
 X8J  H12  C11  C12  109.30  3.000
 X8J  H13  C11  N3   110.57  3.000
 X8J  H12  C11  N3   110.46  3.000
 X8J  C12  C11  N3   111.11  3.000
 X8J  H15  C12  H14  107.18  3.000
 X8J  H15  C12  C11  108.42  3.000
 X8J  H14  C12  C11  109.32  3.000
 X8J  H15  C12  N4   109.40  3.000
 X8J  H14  C12  N4   111.55  3.000
 X8J  C11  C12  N4   110.85  3.000
 X8J  H18  C13  H17  107.82  3.000
 X8J  H18  C13  H16  107.87  3.000
 X8J  H17  C13  H16  107.76  3.000
 X8J  H18  C13  N4   110.04  3.000
 X8J  H17  C13  N4   113.17  3.000
 X8J  H16  C13  N4   110.02  3.000
 X8J  H20  C14  H19  107.14  3.000
 X8J  H20  C14  C15  108.28  3.000
 X8J  H19  C14  C15  109.07  3.000
 X8J  H20  C14  N4   109.44  3.000
 X8J  H19  C14  N4   111.57  3.000
 X8J  C15  C14  N4   111.20  3.000
 X8J  H22  C15  H21  107.44  3.000
 X8J  H22  C15  C14  107.70  3.000
 X8J  H21  C15  C14  109.49  3.000
 X8J  H22  C15  N3   109.50  3.000
 X8J  H21  C15  N3   111.63  3.000
 X8J  C14  C15  N3   110.95  3.000
 X8J  H23  C16  C17  118.20  3.000
 X8J  H23  C16  C10  121.55  3.000
 X8J  C17  C16  C10  120.25  3.000
 X8J  H24  C17  C16  119.03  3.000
 X8J  H24  C17  C6   118.97  3.000
 X8J  C16  C17  C6   121.99  3.000
 X8J  H25  C18  N5   116.27  3.000
 X8J  H25  C18  C3   119.91  3.000
 X8J  N5   C18  C3   123.82  3.000
 X8J  H28  C19  H27  108.93  3.000
 X8J  H28  C19  H26  108.14  3.000
 X8J  H27  C19  H26  108.03  3.000
 X8J  H28  C19  N6   108.57  3.000
 X8J  H27  C19  N6   114.07  3.000
 X8J  H26  C19  N6   108.96  3.000
 X8J  N6   C20  C25  120.29  3.000
 X8J  N6   C20  C21  120.76  3.000
 X8J  C25  C20  C21  118.95  3.000
 X8J  C22  C21  C20  119.57  3.000
 X8J  C20  C21  C    122.76  3.000
 X8J  C22  C21  C    117.00  3.000
 X8J  H29  C22  C23  119.73  3.000
 X8J  H29  C22  C21  119.07  3.000
 X8J  C23  C22  C21  121.19  3.000
 X8J  H30  C23  C24  120.63  3.000
 X8J  H30  C23  C22  120.29  3.000
 X8J  C24  C23  C22  119.07  3.000
 X8J  H31  C24  C25  119.25  3.000
 X8J  H31  C24  C23  120.26  3.000
 X8J  C25  C24  C23  120.48  3.000
 X8J  H32  C25  C24  118.88  3.000
 X8J  H32  C25  C20  120.44  3.000
 X8J  C24  C25  C20  120.68  3.000
 X8J  C18  N5   C5   115.99  3.000
 X8J  C20  N6   C19  117.73  3.000
 X8J  C19  N6   C4   116.60  3.000
 X8J  C20  N6   C4   114.19  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
 X8J  CONST_02  C18  C3   C4   N1      0.00   0.0  0
 X8J  CONST_03  C18  N5   C5   N1      0.00   0.0  0
 X8J  CONST_04  C16  C17  C6   C7      0.00   0.0  0
 X8J  CONST_05  C16  C10  C9   C7      0.00   0.0  0
 X8J  CONST_06  C17  C16  C10  C9      0.00   0.0  0
 X8J  CONST_07  C17  C6   C7   C9      0.00   0.0  0
 X8J  CONST_08  C3   C4   N1   C5      0.00   0.0  0
 X8J  CONST_09  C3   C18  N5   C5      0.00   0.0  0
 X8J  CONST_10  C10  C16  C17  C6      0.00   0.0  0
 X8J  CONST_11  C10  C9   C7   C6      0.00   0.0  0
 X8J  CONST_14  N5   C18  C3   C4      0.00   0.0  0
 X8J  CONST_15  N5   C5   N1   C4      0.00   0.0  0
 X8J  CONST_16  C21  C    N    C3      0.00   0.0  0
 X8J  CONST_18  C23  C22  C21  C20     0.00   0.0  0
 X8J  CONST_19  C23  C24  C25  C20     0.00   0.0  0
 X8J  CONST_20  C24  C23  C22  C21     0.00   0.0  0
 X8J  CONST_21  C24  C25  C20  C21     0.00   0.0  0
 X8J  CONST_22  C25  C24  C23  C22     0.00   0.0  0
 X8J  CONST_23  C25  C20  C21  C22     0.00   0.0  0
 X8J  CONST_24  N3   C10  C9   C7    180.00   0.0  0
 X8J  CONST_25  C17  C16  C10  N3    180.00   0.0  0
 X8J  CONST_27  C4   N1   C5   N2    180.00   0.0  0
 X8J  CONST_28  C18  N5   C5   N2    180.00   0.0  0
 X8J  CONST_29  C16  C17  C6   N2    180.00   0.0  0
 X8J  CONST_30  C9   C7   C6   N2    180.00   0.0  0
 X8J  CONST_31  C17  C6   C7   O1    180.00   0.0  0
 X8J  CONST_32  C10  C9   C7   O1    180.00   0.0  0
 X8J  CONST_33  C21  C    N    C1    180.00   0.0  0
 X8J  CONST_34  O    C    N    C3    180.00   0.0  0
 X8J  CONST_38  H24  C17  C6   C7    180.00   0.0  0
 X8J  CONST_39  H23  C16  C10  C9    180.00   0.0  0
 X8J  CONST_40  H25  C18  N5   C5    180.00   0.0  0
 X8J  CONST_41  H23  C16  C17  C6    180.00   0.0  0
 X8J  CONST_42  H5   C9   C7   C6    180.00   0.0  0
 X8J  CONST_43  H23  C16  C10  N3      0.00   0.0  0
 X8J  CONST_44  H5   C9   C10  N3      0.00   0.0  0
 X8J  CONST_45  H25  C18  C3   C4    180.00   0.0  0
 X8J  CONST_46  H25  C18  C3   N       0.00   0.0  0
 X8J  CONST_47  H29  C22  C21  C       0.00   0.0  0
 X8J  CONST_48  H24  C17  C16  C10   180.00   0.0  0
 X8J  CONST_49  H5   C9   C10  C16   180.00   0.0  0
 X8J  CONST_50  H29  C22  C21  C20   180.00   0.0  0
 X8J  CONST_51  H31  C24  C25  C20   180.00   0.0  0
 X8J  CONST_52  H30  C23  C22  C21   180.00   0.0  0
 X8J  CONST_53  H32  C25  C20  C21   180.00   0.0  0
 X8J  CONST_54  H31  C24  C23  C22   180.00   0.0  0
 X8J  CONST_55  H32  C25  C24  C23   180.00   0.0  0
 X8J  CONST_56  H29  C22  C23  C24   180.00   0.0  0
 X8J  CONST_57  H30  C23  C24  C25   180.00   0.0  0
 X8J  CONST_58  H32  C25  C20  N6      0.00   0.0  0
 X8J  CONST_59  O    C    N    C1      0.00   0.0  0
 X8J  Var_01    C15  N3   C10  C9    175.85  30.0  2
 X8J  Var_02    C11  N3   C10  C9    -45.76  30.0  2
 X8J  Var_03    N4   C14  C15  N3    -56.36  30.0  1
 X8J  Var_04    N4   C12  C11  N3     56.36  30.0  1
 X8J  Var_05    C    N    C3   C4     50.50  30.0  1
 X8J  Var_06    C22  C21  C    N     140.84  30.0  1
 X8J  Var_07    C20  C21  C    N     -48.59  30.0  1
 X8J  Var_08    C18  C3   N    C    -136.88  30.0  1
 X8J  Var_09    C14  C15  N3   C10  -166.39  30.0  1
 X8J  Var_10    C12  C11  N3   C10   166.26  30.0  1
 X8J  Var_11    C14  C15  N3   C11    52.99  30.0  1
 X8J  Var_12    C16  C10  N3   C11   136.01  30.0  1
 X8J  Var_13    C14  N4   C12  C11   -59.13  30.0  1
 X8J  Var_14    C15  C14  N4   C12    59.22  30.0  1
 X8J  Var_15    C15  N3   C11  C12   -53.20  30.0  1
 X8J  Var_16    C16  C10  N3   C15    -2.37  30.0  1
 X8J  Var_17    C6   N2   C5   N1     -3.17  30.0  2
 X8J  Var_18    C5   N2   C6   C7    119.21  30.0  2
 X8J  Var_19    C4   C3   N    C1   -119.02  30.0  1
 X8J  Var_20    C18  C3   N    C1     53.60  30.0  1
 X8J  Var_21    C17  C6   N2   C5    -61.22  30.0  2
 X8J  Var_22    N5   C5   N2   C6    175.70  30.0  1
 X8J  Var_23    C22  C21  C    O     -39.16  30.0  1
 X8J  Var_24    C20  C21  C    O     131.42  30.0  1
 X8J  Var_25    C13  N4   C12  C11   176.49  30.0  1
 X8J  Var_26    C15  C14  N4   C13  -176.35  30.0  1
 X8J  Var_27    H19  C14  C15  N3     67.10  30.0  1
 X8J  Var_28    H20  C14  C15  N3   -176.63  30.0  1
 X8J  Var_29    H14  C12  C11  N3    -67.01  30.0  1
 X8J  Var_30    H15  C12  C11  N3    176.46  30.0  1
 X8J  Var_31    H21  C15  C14  N4     67.29  30.0  1
 X8J  Var_32    H22  C15  C14  N4   -176.18  30.0  1
 X8J  Var_33    H12  C11  C12  N4    -65.79  30.0  1
 X8J  Var_34    H13  C11  C12  N4    177.78  30.0  1
 X8J  Var_35    H21  C15  N3   C10    71.20  30.0  1
 X8J  Var_36    H22  C15  N3   C10   -47.64  30.0  1
 X8J  Var_37    H12  C11  N3   C10   -72.26  30.0  1
 X8J  Var_38    H13  C11  N3   C10    46.37  30.0  1
 X8J  Var_39    H21  C15  N3   C11   -69.42  30.0  1
 X8J  Var_40    H22  C15  N3   C11   171.74  30.0  1
 X8J  Var_41    H19  C14  N4   C12   -62.79  30.0  1
 X8J  Var_42    H20  C14  N4   C12   178.80  30.0  1
 X8J  Var_43    H14  C12  N4   C14    62.95  30.0  1
 X8J  Var_44    H15  C12  N4   C14  -178.64  30.0  1
 X8J  Var_45    H12  C11  N3   C15    68.28  30.0  1
 X8J  Var_46    H13  C11  N3   C15  -173.09  30.0  1
 X8J  Var_47    C6   C7   O1   C8   -179.29  30.0  2
 X8J  Var_48    C9   C7   O1   C8      1.66  30.0  2
 X8J  Var_49    C2   C1   N    C3     81.34  30.0  3
 X8J  Var_50    C    N    C1   C2    -88.75  30.0  2
 X8J  Var_51    H4   N2   C5   N1    175.46  30.0  2
 X8J  Var_52    H4   N2   C6   C7    -59.38  30.0  2
 X8J  Var_53    H26  C19  N6   C4    -51.61  30.0  3
 X8J  Var_54    H27  C19  N6   C4     69.18  30.0  3
 X8J  Var_55    H28  C19  N6   C4   -169.16  30.0  3
 X8J  Var_56    H6   C1   N    C3   -155.82  30.0  3
 X8J  Var_57    H7   C1   N    C3    -40.34  30.0  3
 X8J  Var_58    H6   C1   N    C      34.09  30.0  3
 X8J  Var_59    H7   C1   N    C     149.57  30.0  3
 X8J  Var_60    H16  C13  N4   C12   -59.47  30.0  3
 X8J  Var_61    H17  C13  N4   C12    61.12  30.0  3
 X8J  Var_62    H18  C13  N4   C12  -178.19  30.0  3
 X8J  Var_63    H19  C14  N4   C13    61.63  30.0  1
 X8J  Var_64    H20  C14  N4   C13   -56.77  30.0  1
 X8J  Var_65    H14  C12  N4   C13   -61.43  30.0  1
 X8J  Var_66    H15  C12  N4   C13    56.98  30.0  1
 X8J  Var_67    H16  C13  N4   C14   177.53  30.0  3
 X8J  Var_68    H17  C13  N4   C14   -61.88  30.0  3
 X8J  Var_69    H18  C13  N4   C14    58.81  30.0  3
 X8J  Var_70    H4   N2   C6   C17   120.19  30.0  2
 X8J  Var_71    H26  C19  N6   C20   167.03  30.0  3
 X8J  Var_72    H27  C19  N6   C20   -72.18  30.0  3
 X8J  Var_73    H28  C19  N6   C20    49.48  30.0  3
 X8J  Var_74    H4   N2   C5   N5     -5.67  30.0  2
 X8J  Var_75    H1   C8   O1   C7    178.75  30.0  3
 X8J  Var_76    H2   C8   O1   C7    -62.55  30.0  3
 X8J  Var_77    H3   C8   O1   C7     60.01  30.0  3
 X8J  Var_78    H8   C2   C1   N    -177.80  30.0  3
 X8J  Var_79    H9   C2   C1   N     -58.36  30.0  3
 X8J  Var_80    H10  C2   C1   N      62.50  30.0  3

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
 X8J  plan-1  C7   0.020
 X8J  plan-1  N2   0.020
 X8J  plan-1  C9   0.020
 X8J  plan-1  O1   0.020
 X8J  plan-1  C6   0.020
 X8J  plan-1  N3   0.020
 X8J  plan-1  C10  0.020
 X8J  plan-1  C16  0.020
 X8J  plan-1  C17  0.020
 X8J  plan-1  H5   0.020
 X8J  plan-1  H23  0.020
 X8J  plan-1  H24  0.020
 X8J  plan-2  N1   0.020
 X8J  plan-2  N2   0.020
 X8J  plan-2  C5   0.020
 X8J  plan-2  C4   0.020
 X8J  plan-2  C3   0.020
 X8J  plan-2  N    0.020
 X8J  plan-2  C18  0.020
 X8J  plan-2  N5   0.020
 X8J  plan-2  N6   0.020
 X8J  plan-2  H25  0.020
 X8J  plan-3  C    0.020
 X8J  plan-3  C20  0.020
 X8J  plan-3  C21  0.020
 X8J  plan-3  C22  0.020
 X8J  plan-3  C23  0.020
 X8J  plan-3  C24  0.020
 X8J  plan-3  C25  0.020
 X8J  plan-3  N6   0.020
 X8J  plan-3  H29  0.020
 X8J  plan-3  H30  0.020
 X8J  plan-3  H31  0.020
 X8J  plan-3  H32  0.020
 X8J  plan-4  C1   0.020
 X8J  plan-4  C3   0.020
 X8J  plan-4  N    0.020
 X8J  plan-4  C    0.020
 X8J  plan-4  O    0.020
 X8J  plan-4  C21  0.020

