# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 09:04:28 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2n(cnc2c(N)n1)[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(CC5)[C@@H]6CCCCC=C6)c4
#
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
 EW4  EW4  '[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone'  ligand  76  37  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EW4
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
 EW4  C4   C  CR5   0  -0.143   -0.3042  -0.7489  -0.6167
 EW4  C5   C  CR15  0   0.003    0.8176  -1.0201  -1.3765
 EW4  C6   C  CH2   0  -0.299    3.0626  -2.0121  -1.0245
 EW4  N1   N  NR5   0  -0.411    1.7302  -1.6317  -0.5953
 EW4  C7   C  CH1   0  -0.255    4.0348  -0.8393  -1.0801
 EW4  C8   C  CH2   0  -0.423    5.3768  -1.2953  -1.6368
 EW4  N2   N  NT    0  -0.408    6.5869   0.3936  -0.3167
 EW4  C9   C  CH2   0  -0.284    6.3891  -0.1614  -1.6454
 EW4  C10  C  CH1   0  -0.068    7.6277   1.4237  -0.3042
 EW4  C11  C  C1    0  -0.257    7.7676   2.0541   1.0638
 EW4  C12  C  C1    0  -0.214    8.2017   1.4401   2.1602
 EW4  N3   N  NR5   0  -0.537   -5.3880   0.1163   1.0579
 EW4  C13  C  CH2   0  -0.480    8.6404   0.0063   2.2479
 EW4  C14  C  CH2   0  -0.421    9.8199  -0.3242   1.3320
 EW4  C15  C  CH2   0  -0.424    9.4712  -0.4013  -0.1508
 EW4  N4   N  N     0  -0.451   -6.8033  -1.1439   2.2310
 EW4  O    O  O     0  -0.508   -1.5526   0.1407  -2.4071
 EW4  C3   C  C     0   0.468   -1.4852  -0.1102  -1.2045
 EW4  N    N  N     0  -0.470   -2.5094   0.2183  -0.4003
 EW4  C2   C  C     0  -0.263   -2.8681   0.0210   0.9922
 EW4  C21  C  C     0  -0.235   -3.7956   0.7504  -0.7948
 EW4  C1   C  C     0   0.028   -4.1680   0.8119   0.7086
 EW4  C24  C  CR56  0   0.442   -6.6201   0.3215   0.5008
 EW4  C25  C  CR16  0  -0.419   -7.0788   1.1122  -0.5589
 EW4  C26  C  CR6   0   0.229   -8.4327   1.0206  -0.8153
 EW4  C27  C  CH3   0  -0.716   -9.0570   1.8172  -1.9215
 EW4  N5   N  N     0  -0.493   -9.2812   0.2399  -0.1174
 EW4  C28  C  CR6   0   0.377   -8.8469  -0.4980   0.8915
 EW4  N6   N  NH2   0  -0.829   -9.7387  -1.2304   1.6045
 EW4  C23  C  CR56  0  -0.035   -7.4820  -0.4801   1.2395
 EW4  C22  C  CR15  0   0.090   -5.5711  -0.7567   2.0937
 EW4  C    C  CH3   0  -0.645   -4.1578   2.2176   1.2791
 EW4  C20  C  CR15  0  -0.418   -0.0289  -1.2305   0.6971
 EW4  C19  C  CR15  0  -0.030    1.2301  -1.7644   0.6690
 EW4  C18  C  CH2   0  -0.425    4.2680  -0.1931   0.2786
 EW4  C17  C  CH2   0  -0.269    5.3235   0.8981   0.1962
 EW4  C16  C  CH2   0  -0.475    8.9839   0.8932  -0.7958
 EW4  H1   H  HCR5  0   0.285    1.0127  -0.8194  -2.4176
 EW4  H2   H  HCH2  0   0.258    3.4302  -2.7754  -0.3361
 EW4  H3   H  HCH2  0   0.268    2.9827  -2.4794  -2.0079
 EW4  H4   H  HCH1  0   0.229    3.6205  -0.0827  -1.7594
 EW4  H5   H  HCH2  0   0.219    5.7659  -2.1169  -1.0255
 EW4  H6   H  HCH2  0   0.234    5.2635  -1.6792  -2.6541
 EW4  H8   H  HCH2  0   0.241    7.3318  -0.5500  -2.0287
 EW4  H9   H  HCH2  0   0.185    6.0603   0.6205  -2.3559
 EW4  H10  H  HCH1  0   0.197    7.3445   2.2355  -1.0001
 EW4  H11  H  H     0   0.238    7.4929   3.1014   1.1407
 EW4  H12  H  H     0   0.232    8.2544   2.0248   3.0737
 EW4  H13  H  HCH2  0   0.229    8.9179  -0.2177   3.2795
 EW4  H14  H  HCH2  0   0.237    7.8016  -0.6513   1.9992
 EW4  H15  H  HCH2  0   0.210   10.6166   0.4102   1.4893
 EW4  H16  H  HCH2  0   0.223   10.2324  -1.2914   1.6333
 EW4  H17  H  HCH2  0   0.221   10.3595  -0.7330  -0.6960
 EW4  H18  H  HCH2  0   0.219    8.7199  -1.1835  -0.2916
 EW4  H19  H  H     0   0.264   -3.0158  -1.0291   1.2552
 EW4  H20  H  H     0   0.271   -2.2011   0.4856   1.7200
 EW4  H21  H  H     0   0.261   -3.7611   1.7115  -1.3112
 EW4  H22  H  H     0   0.258   -4.3921   0.0478  -1.3828
 EW4  H23  H  HCR6  0   0.267   -6.4378   1.7613  -1.1388
 EW4  H24  H  HCH3  0   0.245   -9.5644   1.1625  -2.6316
 EW4  H25  H  HCH3  0   0.245   -9.8080   2.5031  -1.5259
 EW4  H26  H  HCH3  0   0.240   -8.3187   2.4027  -2.4667
 EW4  H27  H  HNH2  0   0.386  -10.6364  -1.3974   1.1814
 EW4  H28  H  HNH2  0   0.393   -9.3851  -1.9837   2.1700
 EW4  H29  H  HCR5  0   0.296   -4.7488  -1.0733   2.7178
 EW4  H30  H  HCH3  0   0.251   -4.2245   2.1936   2.3671
 EW4  H31  H  HCH3  0   0.248   -3.2355   2.7288   1.0034
 EW4  H32  H  HCH3  0   0.250   -4.9935   2.8013   0.8915
 EW4  H33  H  HCR5  0   0.255   -0.6673  -1.2150   1.5642
 EW4  H34  H  HCR5  0   0.282    1.8055  -2.2379   1.4483
 EW4  H35  H  HCH2  0   0.236    3.3454   0.2391   0.6730
 EW4  H36  H  HCH2  0   0.215    4.5957  -0.9576   0.9917
 EW4  H37  H  HCH2  0   0.244    5.4805   1.3093   1.1930
 EW4  H38  H  HCH2  0   0.178    4.9420   1.7255  -0.4319
 EW4  H39  H  HCH2  0   0.232    8.9462   0.7476  -1.8783
 EW4  H40  H  HCH2  0   0.232    9.7212   1.6855  -0.6380

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
 EW4  C27  C26  single    1.499  0.020  1.499
 EW4  N5   C26  aromatic  1.348  0.020  1.348
 EW4  N5   C28  aromatic  1.323  0.020  1.323
 EW4  N6   C28  single    1.357  0.020  1.357
 EW4  C26  C25  aromatic  1.381  0.020  1.381
 EW4  C28  C23  aromatic  1.409  0.020  1.409
 EW4  C25  C24  aromatic  1.400  0.020  1.400
 EW4  C23  C24  aromatic  1.390  0.020  1.390
 EW4  C23  N4   aromatic  1.373  0.020  1.373
 EW4  C24  N3   aromatic  1.368  0.020  1.368
 EW4  N4   C22  aromatic  1.299  0.020  1.299
 EW4  N3   C22  aromatic  1.367  0.020  1.367
 EW4  N3   C1   single    1.447  0.020  1.447
 EW4  C2   C1   single    1.548  0.020  1.548
 EW4  C2   N    single    1.451  0.020  1.451
 EW4  O    C3   double    1.230  0.020  1.230
 EW4  C1   C    single    1.517  0.020  1.517
 EW4  C1   C21  single    1.550  0.020  1.550
 EW4  C13  C12  single    1.502  0.020  1.502
 EW4  C13  C14  single    1.530  0.020  1.530
 EW4  N    C3   single    1.343  0.020  1.343
 EW4  N    C21  single    1.447  0.020  1.447
 EW4  C3   C4   single    1.466  0.020  1.466
 EW4  C12  C11  double    1.330  0.020  1.330
 EW4  C11  C10  single    1.513  0.020  1.513
 EW4  C17  C18  single    1.520  0.020  1.520
 EW4  C17  N2   single    1.454  0.020  1.454
 EW4  C14  C15  single    1.525  0.020  1.525
 EW4  C15  C16  single    1.526  0.020  1.526
 EW4  C4   C20  aromatic  1.426  0.020  1.426
 EW4  C4   C5   aromatic  1.382  0.020  1.382
 EW4  C10  C16  single    1.537  0.020  1.537
 EW4  C10  N2   single    1.464  0.020  1.464
 EW4  C20  C19  aromatic  1.368  0.020  1.368
 EW4  C18  C7   single    1.523  0.020  1.523
 EW4  C5   N1   aromatic  1.348  0.020  1.348
 EW4  N2   C9   single    1.453  0.020  1.453
 EW4  C19  N1   aromatic  1.366  0.020  1.366
 EW4  N1   C6   single    1.451  0.020  1.451
 EW4  C7   C6   single    1.524  0.020  1.524
 EW4  C7   C8   single    1.523  0.020  1.523
 EW4  C9   C8   single    1.520  0.020  1.520
 EW4  C5   H1   single    0.930  0.020  1.080
 EW4  C6   H2   single    0.970  0.020  1.090
 EW4  C6   H3   single    0.970  0.020  1.090
 EW4  C7   H4   single    0.970  0.020  1.090
 EW4  C8   H5   single    0.970  0.020  1.090
 EW4  C8   H6   single    0.970  0.020  1.090
 EW4  C9   H8   single    0.970  0.020  1.090
 EW4  C9   H9   single    0.970  0.020  1.090
 EW4  C10  H10  single    0.970  0.020  1.090
 EW4  C11  H11  single    0.930  0.020  1.080
 EW4  C12  H12  single    0.930  0.020  1.080
 EW4  C13  H13  single    0.970  0.020  1.090
 EW4  C13  H14  single    0.970  0.020  1.090
 EW4  C14  H15  single    0.970  0.020  1.090
 EW4  C14  H16  single    0.970  0.020  1.090
 EW4  C15  H17  single    0.970  0.020  1.090
 EW4  C15  H18  single    0.970  0.020  1.090
 EW4  C2   H19  single    0.970  0.020  1.090
 EW4  C2   H20  single    0.970  0.020  1.090
 EW4  C21  H21  single    0.970  0.020  1.090
 EW4  C21  H22  single    0.970  0.020  1.090
 EW4  C25  H23  single    0.930  0.020  1.080
 EW4  C27  H24  single    0.970  0.020  1.090
 EW4  C27  H25  single    0.970  0.020  1.090
 EW4  C27  H26  single    0.970  0.020  1.090
 EW4  N6   H27  single    0.890  0.020  1.040
 EW4  N6   H28  single    0.890  0.020  1.040
 EW4  C22  H29  single    0.930  0.020  1.080
 EW4  C    H30  single    0.970  0.020  1.090
 EW4  C    H31  single    0.970  0.020  1.090
 EW4  C    H32  single    0.970  0.020  1.090
 EW4  C20  H33  single    0.930  0.020  1.080
 EW4  C19  H34  single    0.930  0.020  1.080
 EW4  C18  H35  single    0.970  0.020  1.090
 EW4  C18  H36  single    0.970  0.020  1.090
 EW4  C17  H37  single    0.970  0.020  1.090
 EW4  C17  H38  single    0.970  0.020  1.090
 EW4  C16  H39  single    0.970  0.020  1.090
 EW4  C16  H40  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
 EW4  C20  C4   C3   132.23  3.000
 EW4  C20  C4   C5   106.48  3.000
 EW4  C3   C4   C5   121.28  3.000
 EW4  H1   C5   N1   121.44  3.000
 EW4  H1   C5   C4   129.90  3.000
 EW4  N1   C5   C4   108.66  3.000
 EW4  H3   C6   H2   107.06  3.000
 EW4  H3   C6   C7   110.07  3.000
 EW4  H2   C6   C7   110.26  3.000
 EW4  H3   C6   N1   108.15  3.000
 EW4  H2   C6   N1   107.82  3.000
 EW4  C7   C6   N1   113.26  3.000
 EW4  C19  N1   C6   125.78  3.000
 EW4  C6   N1   C5   124.70  3.000
 EW4  C19  N1   C5   109.43  3.000
 EW4  H4   C7   C18  108.51  3.000
 EW4  H4   C7   C8   108.22  3.000
 EW4  C18  C7   C8   108.56  3.000
 EW4  H4   C7   C6   108.19  3.000
 EW4  C8   C7   C6   110.18  3.000
 EW4  C18  C7   C6   113.06  3.000
 EW4  H6   C8   H5   107.02  3.000
 EW4  H6   C8   C9   109.01  3.000
 EW4  H5   C8   C9   109.03  3.000
 EW4  H6   C8   C7   110.73  3.000
 EW4  H5   C8   C7   109.49  3.000
 EW4  C9   C8   C7   111.44  3.000
 EW4  C17  N2   C10  111.75  3.000
 EW4  C10  N2   C9   111.91  3.000
 EW4  C17  N2   C9   109.68  3.000
 EW4  H9   C9   H8   106.46  3.000
 EW4  H9   C9   N2   110.96  3.000
 EW4  H8   C9   N2   109.88  3.000
 EW4  H9   C9   C8   109.44  3.000
 EW4  H8   C9   C8   108.19  3.000
 EW4  N2   C9   C8   111.74  3.000
 EW4  H10  C10  C16  106.14  3.000
 EW4  H10  C10  C11  106.66  3.000
 EW4  C16  C10  C11  110.58  3.000
 EW4  H10  C10  N2   109.20  3.000
 EW4  C16  C10  N2   112.43  3.000
 EW4  C11  C10  N2   111.51  3.000
 EW4  H11  C11  C12  118.02  3.000
 EW4  H11  C11  C10  116.28  3.000
 EW4  C12  C11  C10  125.69  3.000
 EW4  H12  C12  C13  116.79  3.000
 EW4  H12  C12  C11  117.44  3.000
 EW4  C13  C12  C11  125.76  3.000
 EW4  C22  N3   C24  106.48  3.000
 EW4  C22  N3   C1   127.07  3.000
 EW4  C24  N3   C1   126.10  3.000
 EW4  H14  C13  H13  106.64  3.000
 EW4  H14  C13  C14  108.97  3.000
 EW4  H13  C13  C14  109.00  3.000
 EW4  H14  C13  C12  109.66  3.000
 EW4  H13  C13  C12  108.99  3.000
 EW4  C14  C13  C12  113.36  3.000
 EW4  H16  C14  H15  106.21  3.000
 EW4  H16  C14  C15  108.02  3.000
 EW4  H15  C14  C15  109.88  3.000
 EW4  H16  C14  C13  108.47  3.000
 EW4  H15  C14  C13  109.28  3.000
 EW4  C15  C14  C13  114.63  3.000
 EW4  H18  C15  H17  106.08  3.000
 EW4  H18  C15  C16  109.44  3.000
 EW4  H17  C15  C16  107.81  3.000
 EW4  H18  C15  C14  108.56  3.000
 EW4  H17  C15  C14  108.32  3.000
 EW4  C16  C15  C14  116.17  3.000
 EW4  C22  N4   C23  104.38  3.000
 EW4  N    C3   O    119.58  3.000
 EW4  N    C3   C4   118.75  3.000
 EW4  O    C3   C4   121.66  3.000
 EW4  C21  N    C2    95.27  3.000
 EW4  C21  N    C3   127.21  3.000
 EW4  C2   N    C3   136.86  3.000
 EW4  H20  C2   H19  109.34  3.000
 EW4  H20  C2   C1   114.71  3.000
 EW4  H19  C2   C1   114.94  3.000
 EW4  H20  C2   N    115.53  3.000
 EW4  H19  C2   N    113.27  3.000
 EW4  C1   C2   N     87.84  3.000
 EW4  H22  C21  H21  109.19  3.000
 EW4  H22  C21  C1   114.59  3.000
 EW4  H21  C21  C1   115.57  3.000
 EW4  H22  C21  N    113.29  3.000
 EW4  H21  C21  N    115.13  3.000
 EW4  C1   C21  N     87.92  3.000
 EW4  C    C1   C21  113.57  3.000
 EW4  C21  C1   C2    87.46  3.000
 EW4  C    C1   C2   113.51  3.000
 EW4  C21  C1   N3   114.68  3.000
 EW4  C    C1   N3   111.11  3.000
 EW4  C2   C1   N3   114.72  3.000
 EW4  C23  C24  C25  121.68  3.000
 EW4  C23  C24  N3   104.82  3.000
 EW4  C25  C24  N3   133.51  3.000
 EW4  H23  C25  C26  121.43  3.000
 EW4  H23  C25  C24  123.45  3.000
 EW4  C26  C25  C24  115.12  3.000
 EW4  N5   C26  C27  115.32  3.000
 EW4  N5   C26  C25  124.02  3.000
 EW4  C27  C26  C25  120.66  3.000
 EW4  H26  C27  H25  108.07  3.000
 EW4  H26  C27  H24  108.19  3.000
 EW4  H25  C27  H24  107.04  3.000
 EW4  H26  C27  C26  111.89  3.000
 EW4  H25  C27  C26  110.67  3.000
 EW4  H24  C27  C26  110.80  3.000
 EW4  C28  N5   C26  120.74  3.000
 EW4  C23  C28  N6   120.93  3.000
 EW4  C23  C28  N5   119.95  3.000
 EW4  N6   C28  N5   119.08  3.000
 EW4  H28  N6   H27  115.19  3.000
 EW4  H28  N6   C28  117.95  3.000
 EW4  H27  N6   C28  117.06  3.000
 EW4  C28  C23  C24  118.49  3.000
 EW4  C24  C23  N4   110.87  3.000
 EW4  C28  C23  N4   130.64  3.000
 EW4  H29  C22  N4   125.02  3.000
 EW4  H29  C22  N3   121.55  3.000
 EW4  N4   C22  N3   113.43  3.000
 EW4  H32  C    H31  107.91  3.000
 EW4  H32  C    H30  108.64  3.000
 EW4  H31  C    H30  108.33  3.000
 EW4  H32  C    C1   110.93  3.000
 EW4  H31  C    C1   110.19  3.000
 EW4  H30  C    C1   110.76  3.000
 EW4  H33  C20  C19  124.60  3.000
 EW4  H33  C20  C4   128.50  3.000
 EW4  C19  C20  C4   106.89  3.000
 EW4  H34  C19  C20  130.37  3.000
 EW4  H34  C19  N1   121.08  3.000
 EW4  C20  C19  N1   108.55  3.000
 EW4  H36  C18  H35  107.08  3.000
 EW4  H36  C18  C17  109.17  3.000
 EW4  H35  C18  C17  108.78  3.000
 EW4  H36  C18  C7   109.30  3.000
 EW4  H35  C18  C7   111.14  3.000
 EW4  C17  C18  C7   111.26  3.000
 EW4  H38  C17  H37  106.66  3.000
 EW4  H38  C17  C18  109.15  3.000
 EW4  H37  C17  C18  108.74  3.000
 EW4  H38  C17  N2   111.03  3.000
 EW4  H37  C17  N2   109.18  3.000
 EW4  C18  C17  N2   111.93  3.000
 EW4  H40  C16  H39  105.23  3.000
 EW4  H40  C16  C15  109.77  3.000
 EW4  H39  C16  C15  108.46  3.000
 EW4  H40  C16  C10  107.37  3.000
 EW4  H39  C16  C10  109.41  3.000
 EW4  C15  C16  C10  116.06  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
 EW4  CONST_01  N1   C19  C20  C4      0.00   0.0  0
 EW4  CONST_02  C19  N1   C5   C4      0.00   0.0  0
 EW4  CONST_03  C19  C20  C4   C5      0.00   0.0  0
 EW4  CONST_04  C20  C19  N1   C5      0.00   0.0  0
 EW4  CONST_05  C20  C4   C5   N1      0.00   0.0  0
 EW4  CONST_06  C26  C25  C24  N3    180.00   0.0  0
 EW4  CONST_07  C28  C23  C24  N3    180.00   0.0  0
 EW4  CONST_08  N4   C23  C24  N3      0.00   0.0  0
 EW4  CONST_09  C23  N4   C22  N3      0.00   0.0  0
 EW4  CONST_10  N5   C28  C23  N4    180.00   0.0  0
 EW4  CONST_11  C25  C24  C23  N4    180.00   0.0  0
 EW4  CONST_12  C24  N3   C22  N4      0.00   0.0  0
 EW4  CONST_13  N5   C26  C25  C24     0.00   0.0  0
 EW4  CONST_14  N5   C28  C23  C24     0.00   0.0  0
 EW4  CONST_15  C22  N4   C23  C24     0.00   0.0  0
 EW4  CONST_16  C28  N5   C26  C25     0.00   0.0  0
 EW4  CONST_17  C28  C23  C24  C25     0.00   0.0  0
 EW4  CONST_18  C22  N3   C24  C25   180.00   0.0  0
 EW4  CONST_19  C23  C28  N5   C26     0.00   0.0  0
 EW4  CONST_20  C23  C24  C25  C26     0.00   0.0  0
 EW4  CONST_21  C22  N4   C23  C28   180.00   0.0  0
 EW4  CONST_22  C22  N3   C24  C23     0.00   0.0  0
 EW4  CONST_23  C1   N3   C22  N4    180.00   0.0  0
 EW4  CONST_24  C25  C24  N3   C1      0.00   0.0  0
 EW4  CONST_25  C23  C24  N3   C1    180.00   0.0  0
 EW4  CONST_26  C6   N1   C5   C4    180.00   0.0  0
 EW4  CONST_27  C20  C19  N1   C6    180.00   0.0  0
 EW4  CONST_28  C3   C4   C5   N1    180.00   0.0  0
 EW4  CONST_29  N6   C28  C23  N4      0.00   0.0  0
 EW4  CONST_30  C19  C20  C4   C3    180.00   0.0  0
 EW4  CONST_31  C27  C26  C25  C24   180.00   0.0  0
 EW4  CONST_32  N6   C28  C23  C24   180.00   0.0  0
 EW4  CONST_33  N6   C28  N5   C26   180.00   0.0  0
 EW4  CONST_34  C28  N5   C26  C27   180.00   0.0  0
 EW4  CONST_35  C2   N    C3   C4      0.00   0.0  0
 EW4  CONST_36  C21  N    C3   C4    180.00   0.0  0
 EW4  CONST_37  H34  C19  C20  C4    180.00   0.0  0
 EW4  CONST_38  H33  C20  C4   C5    180.00   0.0  0
 EW4  CONST_39  H23  C25  C24  N3      0.00   0.0  0
 EW4  CONST_40  H29  C22  N3   C1      0.00   0.0  0
 EW4  CONST_41  H1   C5   C4   C20   180.00   0.0  0
 EW4  CONST_42  C2   N    C3   O     180.00   0.0  0
 EW4  CONST_43  C21  N    C3   O       0.00   0.0  0
 EW4  Var_01    N2   C17  C18  C7    -57.51  30.0  1
 EW4  Var_02    N2   C9   C8   C7     57.54  30.0  1
 EW4  Var_03    C17  N2   C9   C8    -59.30  30.0  1
 EW4  Var_04    C18  C17  N2   C9     59.39  30.0  1
 EW4  Var_05    C1   C21  N    C2      9.60  30.0  1
 EW4  Var_06    N    C3   C4   C5   -175.22  30.0  2
 EW4  Var_07    C7   C6   N1   C5     77.52  30.0  2
 EW4  Var_08    H24  C27  C26  C25   122.79  30.0  2

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
 EW4  chir_01  C7   C18  C6   C8   positiv
 EW4  chir_02  C10  N2   C11  C16  negativ
 EW4  chir_03  C1   C2   N3   C21  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
 EW4  plan-1  C4   0.020
 EW4  plan-1  C5   0.020
 EW4  plan-1  C6   0.020
 EW4  plan-1  N1   0.020
 EW4  plan-1  C3   0.020
 EW4  plan-1  C20  0.020
 EW4  plan-1  C19  0.020
 EW4  plan-1  H1   0.020
 EW4  plan-1  H33  0.020
 EW4  plan-1  H34  0.020
 EW4  plan-2  C4   0.020
 EW4  plan-2  O    0.020
 EW4  plan-2  C3   0.020
 EW4  plan-2  N    0.020
 EW4  plan-2  C2   0.020
 EW4  plan-2  C21  0.020
 EW4  plan-3  C28  0.020
 EW4  plan-3  N6   0.020
 EW4  plan-3  H27  0.020
 EW4  plan-3  H28  0.020
 EW4  plan-4  N3   0.020
 EW4  plan-4  N4   0.020
 EW4  plan-4  C1   0.020
 EW4  plan-4  C24  0.020
 EW4  plan-4  C25  0.020
 EW4  plan-4  C26  0.020
 EW4  plan-4  C27  0.020
 EW4  plan-4  N5   0.020
 EW4  plan-4  C28  0.020
 EW4  plan-4  N6   0.020
 EW4  plan-4  C23  0.020
 EW4  plan-4  C22  0.020
 EW4  plan-4  H23  0.020
 EW4  plan-4  H29  0.020

