# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 04:29:07 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5
#
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
 4CE  4CE  (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide  ligand  74  46  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4CE
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
 4CE  C13  C   CR16  0  -0.362   5.1744  -1.0545  -0.0285
 4CE  C17  C   CR16  0  -0.324   5.1286  -2.1467   2.1012
 4CE  C16  C   CR16  0  -0.302   6.4782  -2.3991   2.0196
 4CE  C15  C   CR66  0   0.380   7.2052  -1.9827   0.9013
 4CE  C19  C   CR6   0   0.472   7.3411  -0.8877  -1.2617
 4CE  C20  C   CR16  0  -0.593   8.6716  -1.1530  -1.3074
 4CE  C21  C   CR6   0   0.513   9.3484  -1.8537  -0.2446
 4CE  C12  C   CR6   0   0.055   4.4462  -1.4734   1.0739
 4CE  C34  C   CR15  0   0.152  -6.9138  -2.5601  -2.8455
 4CE  C27  C   CR16  0  -0.223  -8.2510  -1.7451   1.3081
 4CE  N1   N   NT    0  -0.470  -0.1339   4.4571  -0.3682
 4CE  C2   C   CH2   0  -0.322   0.6482   5.0390   0.7069
 4CE  C3   C   CH2   0  -0.271   1.6542   6.0337   0.1516
 4CE  N4   N   NT    0  -0.416   0.9926   7.0482  -0.6425
 4CE  C5   C   CH2   0  -0.279   0.2521   6.4419  -1.7306
 4CE  C6   C   CH2   0  -0.316  -0.7777   5.4609  -1.1977
 4CE  C7   C   CR5   0   0.515   1.1825  -0.1916   0.5918
 4CE  N8   N   NR15  0  -0.618   0.8571  -1.1107   1.5206
 4CE  C9   C   CR5   0   0.115   2.0085  -1.7495   1.8736
 4CE  C10  C   CR5   0   0.224   3.0146  -1.1833   1.1333
 4CE  N11  N   N     0  -0.472   2.4624  -0.2125   0.3392
 4CE  C14  C   CR66  0  -0.029   6.5455  -1.3014  -0.1306
 4CE  N22  N   NR16  0  -0.761   8.5472  -2.2271   0.8074
 4CE  O23  O   O     0  -0.504  10.5465  -2.1167  -0.2407
 4CE  O24  O   OH1   0  -0.597   6.6806  -0.2456  -2.2214
 4CE  C25  C   CH1   0  -0.162   0.1867   0.7296  -0.0561
 4CE  C26  C   CR16  0  -0.265  -8.0373  -1.7789  -0.0583
 4CE  C28  C   CR6   0  -0.015  -7.1771  -1.4778   2.1439
 4CE  C29  C   CR16  0  -0.276  -5.9073  -1.2626   1.6399
 4CE  C30  C   CR6   0   0.134  -5.6747  -1.3080   0.2656
 4CE  C31  C   CR6   0   0.310  -6.7668  -1.5665  -0.5670
 4CE  N32  N   NR5   0  -0.409  -6.5938  -1.6003  -1.9706
 4CE  N35  N   N     0  -0.325  -6.6104  -2.1343  -4.0410
 4CE  N36  N   N     0  -0.117  -6.1068  -0.9079  -3.8784
 4CE  N37  N   N     0  -0.076  -6.0925  -0.5721  -2.6529
 4CE  C38  C   C1    0  -0.227  -4.3261  -1.1319  -0.2736
 4CE  C39  C   C1    0  -0.397  -3.3671  -0.4117   0.3080
 4CE  O41  O   O     0  -0.476  -1.7042  -0.9352  -1.3125
 4CE  N42  N   NH1   0  -0.679  -1.1535   0.4449   0.3927
 4CE  C43  C   CH2   0  -0.637   0.5489   2.1835   0.2299
 4CE  C44  C   C     0   0.594  -0.2135   3.1454  -0.6678
 4CE  O45  O   O     0  -0.492  -0.8512   2.7267  -1.6246
 4CE  C46  C   CH3   0  -0.519   1.9256   8.0436  -1.1192
 4CE  H56  H   HCR6  0   0.264   4.6657  -0.5290  -0.8247
 4CE  H58  H   HCR6  0   0.252   4.6058  -2.4678   2.9905
 4CE  H57  H   HCR6  0   0.280   6.9821  -2.9140   2.8275
 4CE  H59  H   HCR6  0   0.283   9.2727  -0.8405  -2.1524
 4CE  H66  H   HCR5  0   0.337  -7.3356  -3.5142  -2.5763
 4CE  H64  H   HCR6  0   0.299  -9.2401  -1.9152   1.7090
 4CE  H48  H   HCH2  0   0.247  -0.0269   5.5485   1.4017
 4CE  H47  H   HCH2  0   0.275   1.1794   4.2761   1.2682
 4CE  H50  H   HCH2  0   0.245   2.1696   6.5116   0.9878
 4CE  H49  H   HCH2  0   0.197   2.4165   5.4862  -0.4305
 4CE  H51  H   HCH2  0   0.244  -0.2635   7.2244  -2.2922
 4CE  H52  H   HCH2  0   0.198   0.9177   5.9190  -2.4396
 4CE  H54  H   HCH2  0   0.266  -1.2995   4.9799  -2.0199
 4CE  H53  H   HCH2  0   0.242  -1.5178   5.9964  -0.5948
 4CE  H55  H   HNR5  0   0.425  -0.0615  -1.2899   1.8983
 4CE  H60  H   HNR6  0   0.413   8.9976  -2.7154   1.5695
 4CE  H61  H   HOH1  0   0.488   7.2735  -0.0008  -2.9430
 4CE  H62  H   HCH1  0   0.296   0.2290   0.5541  -1.1319
 4CE  H63  H   HCR6  0   0.303  -8.8683  -1.9577  -0.7276
 4CE  H65  H   HCR6  0   0.294  -5.0822  -1.0932   2.3181
 4CE  H67  H   H     0   0.277  -4.0920  -1.6347  -1.2053
 4CE  H68  H   H     0   0.284  -3.5511   0.1398   1.2236
 4CE  H69  H   HNH1  0   0.413  -1.4929   0.9414   1.2027
 4CE  H71  H   HCH2  0   0.288   0.3776   2.3954   1.2883
 4CE  H70  H   HCH2  0   0.307   1.6206   2.3170   0.0631
 4CE  H73  H   HCH3  0   0.194   2.7081   7.6276  -1.7729
 4CE  H74  H   HCH3  0   0.235   1.3946   8.8106  -1.6846
 4CE  H72  H   HCH3  0   0.235   2.4188   8.5283  -0.2755
 4CE  CL1  CL  CL    0  -0.100   1.9760  -3.0259   2.9978
 4CE  C40  C   C     0   0.585  -2.0144  -0.3345  -0.2959
 4CE  CL2  CL  CL    0  -0.101  -7.4236  -1.4271   3.8519

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
 4CE  N35  C34  aromatic  1.305  0.020  1.305
 4CE  N35  N36  aromatic  1.336  0.020  1.336
 4CE  C34  N32  aromatic  1.338  0.020  1.338
 4CE  C46  N4   single    1.445  0.020  1.445
 4CE  N36  N37  aromatic  1.271  0.020  1.271
 4CE  C3   N4   single    1.448  0.020  1.448
 4CE  C3   C2   single    1.520  0.020  1.520
 4CE  N32  N37  aromatic  1.332  0.020  1.332
 4CE  N32  C31  single    1.415  0.020  1.415
 4CE  N4   C5   single    1.449  0.020  1.449
 4CE  C2   N1   single    1.451  0.020  1.451
 4CE  C26  C31  aromatic  1.385  0.020  1.385
 4CE  C26  C27  aromatic  1.383  0.020  1.383
 4CE  CL1  C9   single    1.701  0.020  1.701
 4CE  C31  C30  aromatic  1.397  0.020  1.397
 4CE  C27  C28  aromatic  1.387  0.020  1.387
 4CE  C5   C6   single    1.519  0.020  1.519
 4CE  N8   C9   aromatic  1.363  0.020  1.363
 4CE  N8   C7   aromatic  1.347  0.020  1.347
 4CE  C43  C44  single    1.521  0.020  1.521
 4CE  C43  C25  single    1.525  0.020  1.525
 4CE  N1   C6   single    1.453  0.020  1.453
 4CE  N1   C44  single    1.348  0.020  1.348
 4CE  C9   C10  aromatic  1.371  0.020  1.371
 4CE  N42  C25  single    1.442  0.020  1.442
 4CE  N42  C40  single    1.350  0.020  1.350
 4CE  C39  C38  double    1.333  0.020  1.333
 4CE  C39  C40  single    1.483  0.020  1.483
 4CE  C30  C38  single    1.463  0.020  1.463
 4CE  C30  C29  aromatic  1.395  0.020  1.395
 4CE  C28  C29  aromatic  1.383  0.020  1.383
 4CE  C28  CL2  single    1.726  0.020  1.726
 4CE  C44  O45  double    1.224  0.020  1.224
 4CE  C25  C7   single    1.503  0.020  1.503
 4CE  C7   N11  aromatic  1.305  0.020  1.305
 4CE  C40  O41  double    1.221  0.020  1.221
 4CE  C10  N11  aromatic  1.370  0.020  1.370
 4CE  C10  C12  single    1.462  0.020  1.462
 4CE  O24  C19  single    1.330  0.020  1.330
 4CE  C13  C12  aromatic  1.386  0.020  1.386
 4CE  C13  C14  aromatic  1.397  0.020  1.397
 4CE  C12  C17  aromatic  1.405  0.020  1.405
 4CE  C19  C14  single    1.444  0.020  1.444
 4CE  C19  C20  double    1.357  0.020  1.357
 4CE  C14  C15  aromatic  1.402  0.020  1.402
 4CE  C17  C16  aromatic  1.375  0.020  1.375
 4CE  C20  C21  single    1.442  0.020  1.442
 4CE  C15  C16  aromatic  1.397  0.020  1.397
 4CE  C15  N22  single    1.367  0.020  1.367
 4CE  C21  N22  single    1.374  0.020  1.374
 4CE  C21  O23  double    1.227  0.020  1.227
 4CE  C13  H56  single    0.930  0.020  1.080
 4CE  C17  H58  single    0.930  0.020  1.080
 4CE  C16  H57  single    0.930  0.020  1.080
 4CE  C20  H59  single    0.930  0.020  1.080
 4CE  C34  H66  single    0.930  0.020  1.080
 4CE  C27  H64  single    0.930  0.020  1.080
 4CE  C2   H48  single    0.970  0.020  1.090
 4CE  C2   H47  single    0.970  0.020  1.090
 4CE  C3   H50  single    0.970  0.020  1.090
 4CE  C3   H49  single    0.970  0.020  1.090
 4CE  C5   H51  single    0.970  0.020  1.090
 4CE  C5   H52  single    0.970  0.020  1.090
 4CE  C6   H54  single    0.970  0.020  1.090
 4CE  C6   H53  single    0.970  0.020  1.090
 4CE  N8   H55  single    0.860  0.020  1.020
 4CE  N22  H60  single    0.860  0.020  1.020
 4CE  O24  H61  single    0.850  0.020  0.980
 4CE  C25  H62  single    0.970  0.020  1.090
 4CE  C26  H63  single    0.930  0.020  1.080
 4CE  C29  H65  single    0.930  0.020  1.080
 4CE  C38  H67  single    0.930  0.020  1.080
 4CE  C39  H68  single    0.930  0.020  1.080
 4CE  N42  H69  single    0.860  0.020  1.020
 4CE  C43  H71  single    0.970  0.020  1.090
 4CE  C43  H70  single    0.970  0.020  1.090
 4CE  C46  H73  single    0.970  0.020  1.090
 4CE  C46  H74  single    0.970  0.020  1.090
 4CE  C46  H72  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
 4CE  H56  C13  C14  119.60  3.000
 4CE  H56  C13  C12  119.05  3.000
 4CE  C14  C13  C12  121.35  3.000
 4CE  H58  C17  C12  120.61  3.000
 4CE  H58  C17  C16  117.98  3.000
 4CE  C12  C17  C16  121.41  3.000
 4CE  H57  C16  C15  119.79  3.000
 4CE  H57  C16  C17  119.99  3.000
 4CE  C15  C16  C17  120.22  3.000
 4CE  N22  C15  C14  119.89  3.000
 4CE  N22  C15  C16  120.82  3.000
 4CE  C14  C15  C16  119.29  3.000
 4CE  O24  C19  C14  115.47  3.000
 4CE  C14  C19  C20  120.70  3.000
 4CE  O24  C19  C20  123.83  3.000
 4CE  H59  C20  C21  117.06  3.000
 4CE  H59  C20  C19  120.92  3.000
 4CE  C21  C20  C19  122.02  3.000
 4CE  O23  C21  N22  120.58  3.000
 4CE  O23  C21  C20  124.40  3.000
 4CE  N22  C21  C20  115.01  3.000
 4CE  C10  C12  C17  122.75  3.000
 4CE  C17  C12  C13  118.11  3.000
 4CE  C10  C12  C13  119.13  3.000
 4CE  H66  C34  N35  127.51  3.000
 4CE  H66  C34  N32  124.45  3.000
 4CE  N35  C34  N32  108.03  3.000
 4CE  H64  C27  C28  121.03  3.000
 4CE  H64  C27  C26  120.26  3.000
 4CE  C28  C27  C26  118.71  3.000
 4CE  C44  N1   C6   121.29  3.000
 4CE  C44  N1   C2   125.92  3.000
 4CE  C6   N1   C2   112.63  3.000
 4CE  H47  C2   H48  107.50  3.000
 4CE  H47  C2   C3   108.96  3.000
 4CE  H48  C2   C3   109.60  3.000
 4CE  H47  C2   N1   111.40  3.000
 4CE  H48  C2   N1   108.93  3.000
 4CE  C3   C2   N1   110.39  3.000
 4CE  H49  C3   H50  107.14  3.000
 4CE  H49  C3   N4   111.94  3.000
 4CE  H50  C3   N4   109.20  3.000
 4CE  H49  C3   C2   108.96  3.000
 4CE  H50  C3   C2   108.60  3.000
 4CE  N4   C3   C2   110.88  3.000
 4CE  C46  N4   C5   111.74  3.000
 4CE  C5   N4   C3   110.62  3.000
 4CE  C46  N4   C3   111.62  3.000
 4CE  H52  C5   H51  107.08  3.000
 4CE  H52  C5   C6   109.15  3.000
 4CE  H51  C5   C6   108.85  3.000
 4CE  H52  C5   N4   111.85  3.000
 4CE  H51  C5   N4   109.12  3.000
 4CE  C6   C5   N4   110.69  3.000
 4CE  H53  C6   H54  107.98  3.000
 4CE  H53  C6   C5   109.61  3.000
 4CE  H54  C6   C5   110.25  3.000
 4CE  H53  C6   N1   108.86  3.000
 4CE  H54  C6   N1   109.83  3.000
 4CE  C5   C6   N1   110.26  3.000
 4CE  C25  C7   N11  125.18  3.000
 4CE  N11  C7   N8   111.09  3.000
 4CE  C25  C7   N8   123.74  3.000
 4CE  H55  N8   C9   126.06  3.000
 4CE  H55  N8   C7   126.82  3.000
 4CE  C9   N8   C7   107.12  3.000
 4CE  CL1  C9   C10  132.88  3.000
 4CE  C10  C9   N8   106.64  3.000
 4CE  CL1  C9   N8   120.44  3.000
 4CE  N11  C10  C9   108.04  3.000
 4CE  N11  C10  C12  120.77  3.000
 4CE  C9   C10  C12  131.18  3.000
 4CE  C10  N11  C7   107.12  3.000
 4CE  C19  C14  C15  117.18  3.000
 4CE  C15  C14  C13  119.62  3.000
 4CE  C19  C14  C13  123.20  3.000
 4CE  H60  N22  C21  116.66  3.000
 4CE  H60  N22  C15  118.15  3.000
 4CE  C21  N22  C15  125.19  3.000
 4CE  H61  O24  C19  110.90  3.000
 4CE  H62  C25  C43  109.21  3.000
 4CE  H62  C25  N42  108.13  3.000
 4CE  C43  C25  N42  110.53  3.000
 4CE  H62  C25  C7   107.50  3.000
 4CE  N42  C25  C7   111.14  3.000
 4CE  C43  C25  C7   110.24  3.000
 4CE  H63  C26  C31  120.19  3.000
 4CE  H63  C26  C27  119.76  3.000
 4CE  C31  C26  C27  120.04  3.000
 4CE  CL2  C28  C29  119.14  3.000
 4CE  CL2  C28  C27  119.43  3.000
 4CE  C29  C28  C27  121.42  3.000
 4CE  H65  C29  C30  119.73  3.000
 4CE  H65  C29  C28  119.76  3.000
 4CE  C30  C29  C28  120.48  3.000
 4CE  C38  C30  C31  121.54  3.000
 4CE  C38  C30  C29  120.87  3.000
 4CE  C31  C30  C29  117.57  3.000
 4CE  N32  C31  C30  120.00  3.000
 4CE  C30  C31  C26  121.77  3.000
 4CE  N32  C31  C26  118.22  3.000
 4CE  N37  N32  C31  122.40  3.000
 4CE  C31  N32  C34  129.56  3.000
 4CE  N37  N32  C34  108.00  3.000
 4CE  N36  N35  C34  106.00  3.000
 4CE  N37  N36  N35  111.37  3.000
 4CE  N36  N37  N32  106.60  3.000
 4CE  H67  C38  C39  118.04  3.000
 4CE  H67  C38  C30  117.38  3.000
 4CE  C39  C38  C30  124.57  3.000
 4CE  H68  C39  C40  118.15  3.000
 4CE  H68  C39  C38  121.41  3.000
 4CE  C40  C39  C38  120.44  3.000
 4CE  H69  N42  C40  118.63  3.000
 4CE  H69  N42  C25  117.73  3.000
 4CE  C40  N42  C25  123.23  3.000
 4CE  H70  C43  H71  106.13  3.000
 4CE  H70  C43  C44  108.92  3.000
 4CE  H71  C43  C44  111.74  3.000
 4CE  H70  C43  C25  108.71  3.000
 4CE  H71  C43  C25  109.22  3.000
 4CE  C44  C43  C25  111.91  3.000
 4CE  O45  C44  C43  120.43  3.000
 4CE  O45  C44  N1   122.52  3.000
 4CE  C43  C44  N1   117.05  3.000
 4CE  H72  C46  H74  107.97  3.000
 4CE  H72  C46  H73  107.80  3.000
 4CE  H74  C46  H73  107.69  3.000
 4CE  H72  C46  N4   110.05  3.000
 4CE  H74  C46  N4   109.94  3.000
 4CE  H73  C46  N4   113.23  3.000
 4CE  N42  C40  O41  123.14  3.000
 4CE  O41  C40  C39  123.03  3.000
 4CE  N42  C40  C39  113.82  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
 4CE  CONST_03  C16  C17  C12  C13    0.00   0.0  0
 4CE  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 4CE  CONST_07  C14  C13  C12  C17    0.00   0.0  0
 4CE  CONST_08  C14  C15  C16  C17    0.00   0.0  0
 4CE  CONST_09  C10  C12  C17  C16  180.00   0.0  0
 4CE  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 4CE  CONST_11  C12  C17  C16  C15    0.00   0.0  0
 4CE  CONST_12  N8   C9   C10  C12  180.00   0.0  0
 4CE  CONST_13  C7   N11  C10  C12  180.00   0.0  0
 4CE  CONST_14  N37  N36  N35  C34    0.00   0.0  0
 4CE  CONST_15  N36  N37  N32  C34    0.00   0.0  0
 4CE  CONST_18  N32  C31  C26  C27  180.00   0.0  0
 4CE  CONST_19  C30  C31  C26  C27    0.00   0.0  0
 4CE  CONST_20  C30  C29  C28  C27    0.00   0.0  0
 4CE  CONST_21  C10  C9   N8   C7     0.00   0.0  0
 4CE  CONST_22  C9   C10  N11  C7     0.00   0.0  0
 4CE  CONST_23  N11  C10  C9   N8     0.00   0.0  0
 4CE  CONST_24  C10  N11  C7   N8     0.00   0.0  0
 4CE  CONST_25  N11  C7   N8   C9     0.00   0.0  0
 4CE  CONST_26  C14  C13  C12  C10  180.00   0.0  0
 4CE  CONST_28  C29  C30  C31  C26    0.00   0.0  0
 4CE  CONST_29  C29  C28  C27  C26    0.00   0.0  0
 4CE  CONST_30  C31  C26  C27  C28    0.00   0.0  0
 4CE  CONST_31  C31  C30  C29  C28    0.00   0.0  0
 4CE  CONST_32  N32  C31  C30  C29  180.00   0.0  0
 4CE  CONST_34  N35  C34  N32  C31  180.00   0.0  0
 4CE  CONST_35  N36  N37  N32  C31  180.00   0.0  0
 4CE  CONST_36  N36  N35  C34  N32    0.00   0.0  0
 4CE  CONST_37  N35  N36  N37  N32    0.00   0.0  0
 4CE  CONST_38  N37  N32  C34  N35    0.00   0.0  0
 4CE  CONST_39  C20  C21  N22  C15    0.00   0.0  0
 4CE  CONST_40  CL1  C9   C10  C12    0.00   0.0  0
 4CE  CONST_41  CL1  C9   N8   C7   180.00   0.0  0
 4CE  CONST_42  C25  C7   N8   C9   180.00   0.0  0
 4CE  CONST_43  C25  C7   N11  C10  180.00   0.0  0
 4CE  CONST_44  CL1  C9   C10  N11  180.00   0.0  0
 4CE  CONST_45  C38  C30  C31  C26  180.00   0.0  0
 4CE  CONST_46  CL2  C28  C27  C26  180.00   0.0  0
 4CE  CONST_47  C38  C30  C29  C28  180.00   0.0  0
 4CE  CONST_48  CL2  C28  C29  C30  180.00   0.0  0
 4CE  CONST_49  C38  C30  C31  N32    0.00   0.0  0
 4CE  CONST_50  O23  C21  N22  C15  180.00   0.0  0
 4CE  CONST_51  H58  C17  C12  C13  180.00   0.0  0
 4CE  CONST_52  H56  C13  C12  C17  180.00   0.0  0
 4CE  CONST_53  H57  C16  C17  C12  180.00   0.0  0
 4CE  CONST_54  H65  C29  C28  C27  180.00   0.0  0
 4CE  CONST_55  H55  N8   C9   C10  180.00   0.0  0
 4CE  CONST_56  H63  C26  C27  C28  180.00   0.0  0
 4CE  CONST_57  H64  C27  C28  C29  180.00   0.0  0
 4CE  CONST_58  H66  C34  N32  C31    0.00   0.0  0
 4CE  CONST_59  H60  N22  C21  C20  180.00   0.0  0
 4CE  CONST_60  C43  C44  N1   C2     0.00   0.0  0
 4CE  CONST_61  O45  C44  N1   C2   180.00   0.0  0
 4CE  CONST_62  C43  C44  N1   C6   180.00   0.0  0
 4CE  CONST_63  O45  C44  N1   C6     0.00   0.0  0
 4CE  CONST_64  C40  C39  C38  C30  180.00   0.0  0
 4CE  CONST_65  H68  C39  C38  C30    0.00   0.0  0
 4CE  CONST_66  C39  C40  N42  C25  180.00   0.0  0
 4CE  CONST_67  O41  C40  N42  C25    0.00   0.0  0
 4CE  CONST_68  H69  N42  C40  C39    0.00   0.0  0
 4CE  CONST_69  H67  C38  C39  C40    0.00   0.0  0
 4CE  Var_01    N4   C3   C2   N1    55.53  30.0  1
 4CE  Var_02    N4   C5   C6   N1   -56.18  30.0  1
 4CE  Var_03    C5   N4   C3   C2   -58.02  30.0  1
 4CE  Var_04    C5   C6   N1   C2    54.92  30.0  1
 4CE  Var_05    C6   C5   N4   C3    58.35  30.0  1
 4CE  Var_06    C6   N1   C2   C3   -54.56  30.0  1
 4CE  Var_07    C39  C38  C30  C29  -28.92  30.0  2
 4CE  Var_08    H73  C46  N4   C3    61.39  30.0  3
 4CE  Var_09    C25  C43  C44  N1   169.94  30.0  1
 4CE  Var_10    N42  C40  C39  C38  179.14  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
 4CE  chir_01  C25  C43  N42  C7  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
 4CE  plan-1  C12  0.020
 4CE  plan-1  C7   0.020
 4CE  plan-1  N8   0.020
 4CE  plan-1  C9   0.020
 4CE  plan-1  C10  0.020
 4CE  plan-1  N11  0.020
 4CE  plan-1  C25  0.020
 4CE  plan-1  H55  0.020
 4CE  plan-1  CL1  0.020
 4CE  plan-2  C30  0.020
 4CE  plan-2  C38  0.020
 4CE  plan-2  C39  0.020
 4CE  plan-2  H67  0.020
 4CE  plan-2  H68  0.020
 4CE  plan-2  C40  0.020
 4CE  plan-3  C34  0.020
 4CE  plan-3  C31  0.020
 4CE  plan-3  N32  0.020
 4CE  plan-3  N35  0.020
 4CE  plan-3  N36  0.020
 4CE  plan-3  N37  0.020
 4CE  plan-3  H66  0.020
 4CE  plan-4  C27  0.020
 4CE  plan-4  C26  0.020
 4CE  plan-4  C28  0.020
 4CE  plan-4  C29  0.020
 4CE  plan-4  C30  0.020
 4CE  plan-4  C31  0.020
 4CE  plan-4  N32  0.020
 4CE  plan-4  C38  0.020
 4CE  plan-4  H64  0.020
 4CE  plan-4  H63  0.020
 4CE  plan-4  H65  0.020
 4CE  plan-4  CL2  0.020
 4CE  plan-5  C13  0.020
 4CE  plan-5  C17  0.020
 4CE  plan-5  C16  0.020
 4CE  plan-5  C15  0.020
 4CE  plan-5  C19  0.020
 4CE  plan-5  C20  0.020
 4CE  plan-5  C21  0.020
 4CE  plan-5  C12  0.020
 4CE  plan-5  C10  0.020
 4CE  plan-5  C14  0.020
 4CE  plan-5  N22  0.020
 4CE  plan-5  O23  0.020
 4CE  plan-5  O24  0.020
 4CE  plan-5  H56  0.020
 4CE  plan-5  H58  0.020
 4CE  plan-5  H57  0.020
 4CE  plan-5  H59  0.020
 4CE  plan-5  H60  0.020
 4CE  plan-6  C25  0.020
 4CE  plan-6  C39  0.020
 4CE  plan-6  O41  0.020
 4CE  plan-6  N42  0.020
 4CE  plan-6  H69  0.020
 4CE  plan-6  C40  0.020
 4CE  plan-7  N1   0.020
 4CE  plan-7  C2   0.020
 4CE  plan-7  C6   0.020
 4CE  plan-7  C43  0.020
 4CE  plan-7  C44  0.020
 4CE  plan-7  O45  0.020

