# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:45:34 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-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@@H]3CN(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
 EW1  EW1  '[3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone'  ligand  73  36  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EW1
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
 EW1  C4   C  CR56  0  -0.043    7.6034   0.5800   0.5662
 EW1  C5   C  CR15  0   0.091    5.6158   1.2939   0.5313
 EW1  C6   C  C     0  -0.194    4.4262  -0.5718  -0.6467
 EW1  N1   N  NR5   0  -0.529    5.5776   0.0649  -0.0691
 EW1  C7   C  C     0  -0.239    3.6975   0.1970  -1.7727
 EW1  C8   C  C     0  -0.263    3.1180  -0.5145   0.1712
 EW1  N2   N  N     0  -0.474    2.4945   0.1525  -0.9630
 EW1  C9   C  C     0   0.468    1.3502   0.8211  -1.1837
 EW1  C10  C  CR5   0  -0.142    0.2951   0.7593  -0.1680
 EW1  C11  C  CR15  0   0.001   -0.8519   1.5222  -0.2732
 EW1  C12  C  CH2   0  -0.297   -2.9524   1.8435   1.0078
 EW1  N3   N  NR5   0  -0.411   -1.6349   1.2734   0.7958
 EW1  C13  C  CH1   0  -0.258   -4.0125   1.2429   0.0919
 EW1  C14  C  CH2   0  -0.423   -4.2058  -0.2522   0.3031
 EW1  C15  C  CH2   0  -0.269   -5.3335  -0.7858  -0.5657
 EW1  N4   N  NT    0  -0.410   -6.5856  -0.0956  -0.3063
 EW1  O    O  O     0  -0.507    1.2087   1.4622  -2.2242
 EW1  C3   C  CR56  0   0.457    6.8595  -0.4116  -0.0611
 EW1  C2   C  CR16  0  -0.423    7.4508  -1.5892  -0.5287
 EW1  N    N  N     0  -0.450    6.8036   1.6363   0.9277
 EW1  C27  C  CR6   0   0.379    8.9869   0.3762   0.7367
 EW1  N5   N  NH2   0  -0.829    9.7677   1.3293   1.3036
 EW1  N6   N  N     0  -0.494    9.5481  -0.7409   0.3030
 EW1  C1   C  CR6   0   0.230    8.8109  -1.6881  -0.3104
 EW1  C    C  CH3   0  -0.715    9.5684  -2.9017  -0.7586
 EW1  C26  C  CR15  0  -0.417    0.1724   0.0072   1.0367
 EW1  C25  C  CR15  0  -0.031   -1.0286   0.3477   1.5966
 EW1  C17  C  CH2   0  -0.422   -5.3490   1.9452   0.2907
 EW1  C16  C  CH2   0  -0.285   -6.4353   1.3241  -0.5744
 EW1  C18  C  CH1   0  -0.065   -7.7015  -0.6899  -1.0442
 EW1  C24  C  C1    0  -0.257   -7.8081  -2.1763  -0.7836
 EW1  C23  C  C1    0  -0.215   -8.1349  -2.7422   0.3742
 EW1  C22  C  CH2   0  -0.478   -8.4615  -2.0190   1.6497
 EW1  C21  C  CH2   0  -0.421   -9.6545  -1.0712   1.5266
 EW1  C20  C  CH2   0  -0.424   -9.3811   0.1987   0.7276
 EW1  C19  C  CH2   0  -0.477   -9.0391   0.0063  -0.7469
 EW1  H1   H  HCR5  0   0.298    4.7255   1.8950   0.6478
 EW1  H2   H  H     0   0.309    4.7053  -1.5836  -0.9275
 EW1  H3   H  H     0   0.257    4.0780   1.2052  -1.9550
 EW1  H4   H  H     0   0.263    3.6276  -0.3331  -2.7235
 EW1  H5   H  H     0   0.276    2.7001  -1.4920   0.4132
 EW1  H6   H  H     0   0.263    3.1646   0.0873   1.0820
 EW1  H7   H  HCR5  0   0.285   -1.1447   2.2259  -1.0358
 EW1  H8   H  HCH2  0   0.258   -3.2175   1.6842   2.0546
 EW1  H9   H  HCH2  0   0.268   -2.8895   2.9223   0.8519
 EW1  H10  H  HCH1  0   0.228   -3.6968   1.4086  -0.9469
 EW1  H11  H  HCH2  0   0.235   -3.2907  -0.8030   0.0720
 EW1  H12  H  HCH2  0   0.215   -4.4424  -0.4458   1.3549
 EW1  H13  H  HCH2  0   0.177   -5.0407  -0.7021  -1.6297
 EW1  H14  H  HCH2  0   0.243   -5.4642  -1.8478  -0.3600
 EW1  H16  H  HCR6  0   0.267    6.9019  -2.3754  -1.0283
 EW1  H17  H  HNH2  0   0.393    9.3195   2.0401   1.8569
 EW1  H18  H  HNH2  0   0.386   10.6781   1.0458   1.6256
 EW1  H19  H  HCH3  0   0.244   10.3786  -2.6251  -1.4351
 EW1  H20  H  HCH3  0   0.245   10.0230  -3.4116   0.0922
 EW1  H21  H  HCH3  0   0.240    8.9243  -3.6122  -1.2738
 EW1  H22  H  HCR5  0   0.253    0.8613  -0.7078   1.4537
 EW1  H23  H  HCR5  0   0.282   -1.4988   0.0049   2.5039
 EW1  H24  H  HCH2  0   0.219   -5.6501   1.8791   1.3417
 EW1  H25  H  HCH2  0   0.233   -5.2634   3.0076   0.0476
 EW1  H26  H  HCH2  0   0.186   -6.2038   1.5081  -1.6402
 EW1  H27  H  HCH2  0   0.242   -7.3710   1.8410  -0.3650
 EW1  H28  H  HCH1  0   0.196   -7.5300  -0.5716  -2.1305
 EW1  H29  H  H     0   0.237   -7.6140  -2.8259  -1.6311
 EW1  H30  H  H     0   0.232   -8.1818  -3.8266   0.4047
 EW1  H31  H  HCH2  0   0.228   -8.6711  -2.7546   2.4286
 EW1  H32  H  HCH2  0   0.236   -7.5900  -1.4507   1.9876
 EW1  H33  H  HCH2  0   0.210  -10.5014  -1.6095   1.0889
 EW1  H34  H  HCH2  0   0.222   -9.9672  -0.7774   2.5326
 EW1  H35  H  HCH2  0   0.221  -10.2683   0.8360   0.7848
 EW1  H36  H  HCH2  0   0.220   -8.5787   0.7553   1.2198
 EW1  H37  H  HCH2  0   0.233   -9.0552   0.9820  -1.2392
 EW1  H38  H  HCH2  0   0.232   -9.8254  -0.5759  -1.2360

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
 EW1  C26  C25  aromatic  1.368  0.020  1.368
 EW1  C26  C10  aromatic  1.425  0.020  1.425
 EW1  C25  N3   aromatic  1.366  0.020  1.366
 EW1  O    C9   double    1.230  0.020  1.230
 EW1  C10  C9   single    1.466  0.020  1.466
 EW1  C10  C11  aromatic  1.382  0.020  1.382
 EW1  C9   N2   single    1.344  0.020  1.344
 EW1  N3   C11  aromatic  1.348  0.020  1.348
 EW1  N3   C12  single    1.451  0.020  1.451
 EW1  N2   C7   single    1.451  0.020  1.451
 EW1  N2   C8   single    1.456  0.020  1.456
 EW1  C12  C13  single    1.524  0.020  1.524
 EW1  C7   C6   single    1.546  0.020  1.546
 EW1  C8   C6   single    1.544  0.020  1.544
 EW1  C6   N1   single    1.437  0.020  1.437
 EW1  C13  C17  single    1.523  0.020  1.523
 EW1  C13  C14  single    1.522  0.020  1.522
 EW1  C17  C16  single    1.521  0.020  1.521
 EW1  C16  N4   single    1.453  0.020  1.453
 EW1  N1   C3   aromatic  1.368  0.020  1.368
 EW1  N1   C5   aromatic  1.368  0.020  1.368
 EW1  C14  C15  single    1.520  0.020  1.520
 EW1  C2   C3   aromatic  1.398  0.020  1.398
 EW1  C2   C1   aromatic  1.381  0.020  1.381
 EW1  C3   C4   aromatic  1.389  0.020  1.389
 EW1  C15  N4   single    1.453  0.020  1.453
 EW1  C    C1   single    1.499  0.020  1.499
 EW1  C5   N    aromatic  1.298  0.020  1.298
 EW1  N4   C18  single    1.464  0.020  1.464
 EW1  C1   N6   aromatic  1.348  0.020  1.348
 EW1  C24  C18  single    1.513  0.020  1.513
 EW1  C24  C23  double    1.330  0.020  1.330
 EW1  C4   N    aromatic  1.373  0.020  1.373
 EW1  C4   C27  aromatic  1.409  0.020  1.409
 EW1  C18  C19  single    1.537  0.020  1.537
 EW1  C23  C22  single    1.502  0.020  1.502
 EW1  N6   C27  aromatic  1.323  0.020  1.323
 EW1  C27  N5   single    1.356  0.020  1.356
 EW1  C22  C21  single    1.529  0.020  1.529
 EW1  C19  C20  single    1.526  0.020  1.526
 EW1  C20  C21  single    1.525  0.020  1.525
 EW1  C5   H1   single    0.930  0.020  1.080
 EW1  C6   H2   single    0.970  0.020  1.090
 EW1  C7   H3   single    0.970  0.020  1.090
 EW1  C7   H4   single    0.970  0.020  1.090
 EW1  C8   H5   single    0.970  0.020  1.090
 EW1  C8   H6   single    0.970  0.020  1.090
 EW1  C11  H7   single    0.930  0.020  1.080
 EW1  C12  H8   single    0.970  0.020  1.090
 EW1  C12  H9   single    0.970  0.020  1.090
 EW1  C13  H10  single    0.970  0.020  1.090
 EW1  C14  H11  single    0.970  0.020  1.090
 EW1  C14  H12  single    0.970  0.020  1.090
 EW1  C15  H13  single    0.970  0.020  1.090
 EW1  C15  H14  single    0.970  0.020  1.090
 EW1  C2   H16  single    0.930  0.020  1.080
 EW1  N5   H17  single    0.890  0.020  1.040
 EW1  N5   H18  single    0.890  0.020  1.040
 EW1  C    H19  single    0.970  0.020  1.090
 EW1  C    H20  single    0.970  0.020  1.090
 EW1  C    H21  single    0.970  0.020  1.090
 EW1  C26  H22  single    0.930  0.020  1.080
 EW1  C25  H23  single    0.930  0.020  1.080
 EW1  C17  H24  single    0.970  0.020  1.090
 EW1  C17  H25  single    0.970  0.020  1.090
 EW1  C16  H26  single    0.970  0.020  1.090
 EW1  C16  H27  single    0.970  0.020  1.090
 EW1  C18  H28  single    0.970  0.020  1.090
 EW1  C24  H29  single    0.930  0.020  1.080
 EW1  C23  H30  single    0.930  0.020  1.080
 EW1  C22  H31  single    0.970  0.020  1.090
 EW1  C22  H32  single    0.970  0.020  1.090
 EW1  C21  H33  single    0.970  0.020  1.090
 EW1  C21  H34  single    0.970  0.020  1.090
 EW1  C20  H35  single    0.970  0.020  1.090
 EW1  C20  H36  single    0.970  0.020  1.090
 EW1  C19  H37  single    0.970  0.020  1.090
 EW1  C19  H38  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
 EW1  C27  C4   N    130.64  3.000
 EW1  C27  C4   C3   118.50  3.000
 EW1  N    C4   C3   110.85  3.000
 EW1  H1   C5   N    125.04  3.000
 EW1  H1   C5   N1   121.60  3.000
 EW1  N    C5   N1   113.36  3.000
 EW1  H2   C6   C8   112.90  3.000
 EW1  H2   C6   C7   113.33  3.000
 EW1  C8   C6   C7    88.17  3.000
 EW1  H2   C6   N1   108.10  3.000
 EW1  C8   C6   N1   116.72  3.000
 EW1  C7   C6   N1   116.75  3.000
 EW1  C3   N1   C6   126.80  3.000
 EW1  C3   N1   C5   106.51  3.000
 EW1  C6   N1   C5   126.64  3.000
 EW1  H4   C7   H3   108.98  3.000
 EW1  H4   C7   N2   114.73  3.000
 EW1  H3   C7   N2   114.21  3.000
 EW1  H4   C7   C6   115.05  3.000
 EW1  H3   C7   C6   114.59  3.000
 EW1  N2   C7   C6    88.23  3.000
 EW1  H6   C8   H5   108.98  3.000
 EW1  H6   C8   N2   114.54  3.000
 EW1  H5   C8   N2   114.80  3.000
 EW1  H6   C8   C6   115.21  3.000
 EW1  H5   C8   C6   114.14  3.000
 EW1  N2   C8   C6    88.12  3.000
 EW1  C9   N2   C8   136.10  3.000
 EW1  C8   N2   C7    95.38  3.000
 EW1  C9   N2   C7   126.82  3.000
 EW1  O    C9   C10  121.68  3.000
 EW1  C10  C9   N2   118.57  3.000
 EW1  O    C9   N2   119.75  3.000
 EW1  C26  C10  C11  106.51  3.000
 EW1  C11  C10  C9   121.43  3.000
 EW1  C26  C10  C9   132.05  3.000
 EW1  H7   C11  N3   121.57  3.000
 EW1  H7   C11  C10  129.77  3.000
 EW1  N3   C11  C10  108.65  3.000
 EW1  H9   C12  H8   107.17  3.000
 EW1  H9   C12  C13  110.10  3.000
 EW1  H8   C12  C13  110.48  3.000
 EW1  H9   C12  N3   108.36  3.000
 EW1  H8   C12  N3   107.65  3.000
 EW1  C13  C12  N3   112.88  3.000
 EW1  C25  N3   C12  125.70  3.000
 EW1  C12  N3   C11  124.79  3.000
 EW1  C25  N3   C11  109.40  3.000
 EW1  H10  C13  C17  107.82  3.000
 EW1  H10  C13  C14  108.41  3.000
 EW1  C17  C13  C14  108.87  3.000
 EW1  H10  C13  C12  108.00  3.000
 EW1  C14  C13  C12  113.08  3.000
 EW1  C17  C13  C12  110.50  3.000
 EW1  H12  C14  H11  107.15  3.000
 EW1  H12  C14  C15  109.05  3.000
 EW1  H11  C14  C15  108.87  3.000
 EW1  H12  C14  C13  109.53  3.000
 EW1  H11  C14  C13  111.06  3.000
 EW1  C15  C14  C13  111.08  3.000
 EW1  H14  C15  H13  106.67  3.000
 EW1  H14  C15  N4   109.02  3.000
 EW1  H13  C15  N4   111.33  3.000
 EW1  H14  C15  C14  108.86  3.000
 EW1  H13  C15  C14  109.06  3.000
 EW1  N4   C15  C14  111.74  3.000
 EW1  C18  N4   C16  112.49  3.000
 EW1  C18  N4   C15  111.96  3.000
 EW1  C16  N4   C15  110.01  3.000
 EW1  C2   C3   N1   133.46  3.000
 EW1  C2   C3   C4   121.72  3.000
 EW1  N1   C3   C4   104.82  3.000
 EW1  H16  C2   C1   121.40  3.000
 EW1  H16  C2   C3   123.52  3.000
 EW1  C1   C2   C3   115.08  3.000
 EW1  C5   N    C4   104.45  3.000
 EW1  N6   C27  N5   119.09  3.000
 EW1  N5   C27  C4   120.95  3.000
 EW1  N6   C27  C4   119.93  3.000
 EW1  H18  N5   H17  115.22  3.000
 EW1  H18  N5   C27  117.16  3.000
 EW1  H17  N5   C27  118.03  3.000
 EW1  C1   N6   C27  120.69  3.000
 EW1  C    C1   N6   115.38  3.000
 EW1  N6   C1   C2   124.07  3.000
 EW1  C    C1   C2   120.55  3.000
 EW1  H21  C    H20  108.08  3.000
 EW1  H21  C    H19  108.14  3.000
 EW1  H20  C    H19  107.01  3.000
 EW1  H21  C    C1   111.77  3.000
 EW1  H20  C    C1   110.84  3.000
 EW1  H19  C    C1   110.82  3.000
 EW1  H22  C26  C25  124.63  3.000
 EW1  H22  C26  C10  128.50  3.000
 EW1  C25  C26  C10  106.87  3.000
 EW1  H23  C25  C26  130.41  3.000
 EW1  H23  C25  N3   121.02  3.000
 EW1  C26  C25  N3   108.56  3.000
 EW1  H25  C17  H24  107.07  3.000
 EW1  H25  C17  C16  109.05  3.000
 EW1  H24  C17  C16  108.95  3.000
 EW1  H25  C17  C13  110.52  3.000
 EW1  H24  C17  C13  109.79  3.000
 EW1  C16  C17  C13  111.36  3.000
 EW1  H27  C16  H26  106.63  3.000
 EW1  H27  C16  C17  108.07  3.000
 EW1  H26  C16  C17  109.30  3.000
 EW1  H27  C16  N4   109.84  3.000
 EW1  H26  C16  N4   111.23  3.000
 EW1  C17  C16  N4   111.59  3.000
 EW1  H28  C18  C19  106.05  3.000
 EW1  H28  C18  C24  106.57  3.000
 EW1  C19  C18  C24  110.52  3.000
 EW1  H28  C18  N4   109.48  3.000
 EW1  C19  C18  N4   112.46  3.000
 EW1  C24  C18  N4   111.46  3.000
 EW1  H29  C24  C23  117.98  3.000
 EW1  H29  C24  C18  116.17  3.000
 EW1  C23  C24  C18  125.84  3.000
 EW1  H30  C23  C22  116.59  3.000
 EW1  H30  C23  C24  117.40  3.000
 EW1  C22  C23  C24  126.01  3.000
 EW1  H32  C22  H31  106.42  3.000
 EW1  H32  C22  C21  108.93  3.000
 EW1  H31  C22  C21  108.99  3.000
 EW1  H32  C22  C23  109.83  3.000
 EW1  H31  C22  C23  108.86  3.000
 EW1  C21  C22  C23  113.57  3.000
 EW1  H34  C21  H33  106.18  3.000
 EW1  H34  C21  C20  108.03  3.000
 EW1  H33  C21  C20  109.79  3.000
 EW1  H34  C21  C22  108.40  3.000
 EW1  H33  C21  C22  109.33  3.000
 EW1  C20  C21  C22  114.74  3.000
 EW1  H36  C20  H35  105.97  3.000
 EW1  H36  C20  C19  109.56  3.000
 EW1  H35  C20  C19  107.80  3.000
 EW1  H36  C20  C21  108.64  3.000
 EW1  H35  C20  C21  108.20  3.000
 EW1  C19  C20  C21  116.20  3.000
 EW1  H38  C19  H37  105.26  3.000
 EW1  H38  C19  C20  109.76  3.000
 EW1  H37  C19  C20  108.62  3.000
 EW1  H38  C19  C18  107.34  3.000
 EW1  H37  C19  C18  109.28  3.000
 EW1  C20  C19  C18  116.04  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
 EW1  CONST_01  C5   N1   C3   C4     0.00   0.0  0
 EW1  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 EW1  CONST_03  N1   C5   N    C4     0.00   0.0  0
 EW1  CONST_04  C1   N6   C27  C4     0.00   0.0  0
 EW1  CONST_05  C2   C3   N1   C5   180.00   0.0  0
 EW1  CONST_06  C3   C4   N    C5     0.00   0.0  0
 EW1  CONST_07  C27  C4   N    C5   180.00   0.0  0
 EW1  CONST_08  C1   C2   C3   N1   180.00   0.0  0
 EW1  CONST_09  N    C4   C3   N1     0.00   0.0  0
 EW1  CONST_10  C27  C4   C3   N1   180.00   0.0  0
 EW1  CONST_11  N3   C25  C26  C10    0.00   0.0  0
 EW1  CONST_12  C25  N3   C11  C10    0.00   0.0  0
 EW1  CONST_13  C25  C26  C10  C11    0.00   0.0  0
 EW1  CONST_14  C26  C25  N3   C11    0.00   0.0  0
 EW1  CONST_15  C26  C10  C11  N3     0.00   0.0  0
 EW1  CONST_16  N    C5   N1   C3     0.00   0.0  0
 EW1  CONST_17  N6   C1   C2   C3     0.00   0.0  0
 EW1  CONST_18  N6   C27  C4   C3     0.00   0.0  0
 EW1  CONST_19  N    C4   C3   C2   180.00   0.0  0
 EW1  CONST_20  C27  C4   C3   C2     0.00   0.0  0
 EW1  CONST_21  C27  N6   C1   C2     0.00   0.0  0
 EW1  CONST_22  N6   C27  C4   N    180.00   0.0  0
 EW1  CONST_23  C6   N1   C3   C4   180.00   0.0  0
 EW1  CONST_24  C2   C3   N1   C6     0.00   0.0  0
 EW1  CONST_25  N    C5   N1   C6   180.00   0.0  0
 EW1  CONST_26  C25  C26  C10  C9   180.00   0.0  0
 EW1  CONST_27  N3   C11  C10  C9   180.00   0.0  0
 EW1  CONST_28  C12  N3   C11  C10  180.00   0.0  0
 EW1  CONST_29  C26  C25  N3   C12  180.00   0.0  0
 EW1  CONST_30  C    C1   C2   C3   180.00   0.0  0
 EW1  CONST_31  N5   C27  C4   C3   180.00   0.0  0
 EW1  CONST_32  N5   C27  C4   N      0.00   0.0  0
 EW1  CONST_33  C    C1   N6   C27  180.00   0.0  0
 EW1  CONST_34  C1   N6   C27  N5   180.00   0.0  0
 EW1  CONST_35  C10  C9   N2   C7   180.00   0.0  0
 EW1  CONST_36  C10  C9   N2   C8     0.00   0.0  0
 EW1  CONST_37  H16  C2   C3   C4   180.00   0.0  0
 EW1  CONST_38  H1   C5   N    C4   180.00   0.0  0
 EW1  CONST_39  H23  C25  C26  C10  180.00   0.0  0
 EW1  CONST_40  H22  C26  C10  C11  180.00   0.0  0
 EW1  CONST_41  H7   C11  C10  C26  180.00   0.0  0
 EW1  CONST_42  O    C9   N2   C7     0.00   0.0  0
 EW1  CONST_43  O    C9   N2   C8   180.00   0.0  0
 EW1  Var_01    C8   N2   C7   C6     2.57  30.0  1
 EW1  Var_02    N4   C16  C17  C13   57.14  30.0  1
 EW1  Var_03    N4   C15  C14  C13  -57.51  30.0  1
 EW1  Var_04    C16  N4   C15  C14   59.65  30.0  1
 EW1  Var_05    C17  C16  N4   C15  -59.33  30.0  1
 EW1  Var_06    C26  C10  C9   N2    -6.14  30.0  2
 EW1  Var_07    C13  C12  N3   C11   72.96  30.0  2
 EW1  Var_08    H19  C    C1   C2   122.66  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
 EW1  chir_01  C6   C7   C8   N1   positiv
 EW1  chir_02  C13  C12  C17  C14  positiv
 EW1  chir_03  C18  N4   C24  C19  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
 EW1  plan-1  C9   0.020
 EW1  plan-1  C10  0.020
 EW1  plan-1  C11  0.020
 EW1  plan-1  C12  0.020
 EW1  plan-1  N3   0.020
 EW1  plan-1  C26  0.020
 EW1  plan-1  C25  0.020
 EW1  plan-1  H7   0.020
 EW1  plan-1  H22  0.020
 EW1  plan-1  H23  0.020
 EW1  plan-2  C7   0.020
 EW1  plan-2  C8   0.020
 EW1  plan-2  N2   0.020
 EW1  plan-2  C9   0.020
 EW1  plan-2  C10  0.020
 EW1  plan-2  O    0.020
 EW1  plan-3  C27  0.020
 EW1  plan-3  N5   0.020
 EW1  plan-3  H17  0.020
 EW1  plan-3  H18  0.020
 EW1  plan-4  C4   0.020
 EW1  plan-4  C5   0.020
 EW1  plan-4  C6   0.020
 EW1  plan-4  N1   0.020
 EW1  plan-4  C3   0.020
 EW1  plan-4  C2   0.020
 EW1  plan-4  N    0.020
 EW1  plan-4  C27  0.020
 EW1  plan-4  N5   0.020
 EW1  plan-4  N6   0.020
 EW1  plan-4  C1   0.020
 EW1  plan-4  C    0.020
 EW1  plan-4  H1   0.020
 EW1  plan-4  H16  0.020

