# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:46:38 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)n[nH]c5c4
#
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
 3Y3  3Y3  1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea  ligand  64  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3Y3
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
 3Y3  C13  C   CR16  0  -0.285   7.1017  -1.6603   0.5180
 3Y3  C16  C   CR56  0   0.460   6.9310   0.6051  -0.3260
 3Y3  C15  C   CR56  0  -0.132   7.7180  -0.4738   0.1121
 3Y3  C19  C   CR5   0   0.347   9.0604   0.0077   0.0170
 3Y3  C21  C   CR16  0  -0.320  -1.7970   2.8944   1.8129
 3Y3  C22  C   CR6   0   0.147  -0.8034   2.9193   0.8390
 3Y3  C23  C   CR16  0  -0.290  -0.9317   3.8189  -0.2179
 3Y3  C24  C   CR16  0  -0.242  -2.0217   4.6723  -0.2989
 3Y3  C11  C   CR6   0   0.039   4.9403  -0.6607   0.0004
 3Y3  C12  C   CR16  0  -0.358   5.5375   0.5275  -0.3864
 3Y3  C34  C   CR6   0  -0.042  -7.3054  -2.2952   0.5214
 3Y3  C27  C   CH2   0  -0.530   0.3683   1.9807   0.9020
 3Y3  C33  C   CR16  0  -0.212  -7.7800  -1.3041   1.3585
 3Y3  C1   C   CH2   0  -0.339  -4.3106  -0.6801  -1.1102
 3Y3  N2   N   NH1   0  -0.679  -3.1140  -0.5619  -0.3073
 3Y3  C3   C   CH1   0  -0.173   0.2348   0.8378  -0.1141
 3Y3  N4   N   NH1   0  -0.701  -0.9495   0.0500   0.1070
 3Y3  C5   C   CR5   0   0.524   1.4525  -0.0402  -0.0978
 3Y3  N6   N   NR15  0  -0.618   1.3864  -1.3795  -0.2343
 3Y3  C7   C   CR5   0   0.119   2.6640  -1.8501  -0.2127
 3Y3  C8   C   CR5   0   0.203   3.4817  -0.7596  -0.0597
 3Y3  N9   N   N     0  -0.474   2.6910   0.3586   0.0076
 3Y3  C14  C   CR16  0  -0.342   5.7302  -1.7449   0.4603
 3Y3  N17  N   NR15  0  -0.579   7.7898   1.5995  -0.6245
 3Y3  N18  N   N     0  -0.286   9.0790   1.2368  -0.4316
 3Y3  N20  N   NH2   0  -0.848  10.1980  -0.6663   0.4028
 3Y3  C25  C   CR16  0  -0.283  -3.0066   4.6411   0.6819
 3Y3  C26  C   CR16  0  -0.237  -2.8890   3.7510   1.7401
 3Y3  C28  C   C     0   0.762  -2.0107   0.0818  -0.7615
 3Y3  O29  O   O     0  -0.527  -1.9581   0.6272  -1.8548
 3Y3  C30  C   CR6   0   0.050  -5.5255  -0.8627  -0.2388
 3Y3  C31  C   CR6   0   0.124  -5.9911   0.1587   0.6030
 3Y3  C32  C   CR16  0  -0.314  -7.1119  -0.0863   1.3863
 3Y3  C35  C   CR16  0  -0.256  -6.1860  -2.0837  -0.2704
 3Y3  C37  C   CH2   0  -0.403  -5.3252   1.5101   0.6591
 3Y3  N38  N   NH2   0  -0.783  -5.4873   2.2312  -0.5948
 3Y3  H46  H   HCR6  0   0.254   7.6808  -2.4989   0.8838
 3Y3  H51  H   HCR6  0   0.246  -1.7171   2.2019   2.6431
 3Y3  H52  H   HCR6  0   0.246  -0.1680   3.8556  -0.9865
 3Y3  H53  H   HCR6  0   0.254  -2.1017   5.3662  -1.1258
 3Y3  H45  H   HCR6  0   0.260   4.9424   1.3626  -0.7313
 3Y3  H57  H   HCH2  0   0.268   1.2980   2.5146   0.6985
 3Y3  H56  H   HCH2  0   0.261   0.4611   1.5569   1.9053
 3Y3  H59  H   HCR6  0   0.277  -8.6520  -1.4660   1.9774
 3Y3  H40  H   HCH2  0   0.270  -4.4214   0.2316  -1.6951
 3Y3  H39  H   HCH2  0   0.247  -4.2385  -1.5176  -1.8112
 3Y3  H41  H   HNH1  0   0.394  -3.0334  -1.1660   0.4952
 3Y3  H42  H   HCH1  0   0.295   0.1502   1.2708  -1.1143
 3Y3  H43  H   HNH1  0   0.394  -1.1321  -0.2211   1.0623
 3Y3  H44  H   HNR5  0   0.424   0.5450  -1.9293  -0.3287
 3Y3  H47  H   HCR6  0   0.240   5.2506  -2.6508   0.8010
 3Y3  H48  H   HNR5  0   0.409   7.5815   2.5092  -0.9980
 3Y3  H49  H   HNH2  0   0.381  10.1771  -1.6548   0.2044
 3Y3  H50  H   HNH2  0   0.376  11.0509  -0.2548   0.0546
 3Y3  H54  H   HCR6  0   0.259  -3.8536   5.3129   0.6261
 3Y3  H55  H   HCR6  0   0.256  -3.6504   3.7183   2.5088
 3Y3  H58  H   HCR6  0   0.260  -7.4815   0.6953   2.0393
 3Y3  H60  H   HCR6  0   0.273  -5.8211  -2.8735  -0.9158
 3Y3  H62  H   HCH2  0   0.220  -5.7156   2.0530   1.5294
 3Y3  H61  H   HCH2  0   0.254  -4.2573   1.3822   0.8343
 3Y3  H64  H   HNH2  0   0.343  -6.4128   2.6377  -0.6398
 3Y3  H63  H   HNH2  0   0.354  -4.8326   3.0023  -0.6204
 3Y3  CL   CL  CL    0  -0.101   2.9771  -3.5097  -0.4195
 3Y3  CL1  CL  CL    0  -0.135  -8.1120  -3.8302   0.4582

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
 3Y3  N38  C37  single    1.455  0.020  1.455
 3Y3  C37  C31  single    1.508  0.020  1.508
 3Y3  CL   C7   single    1.701  0.020  1.701
 3Y3  C21  C26  aromatic  1.390  0.020  1.390
 3Y3  C21  C22  aromatic  1.392  0.020  1.392
 3Y3  C31  C32  aromatic  1.389  0.020  1.389
 3Y3  C31  C30  aromatic  1.403  0.020  1.403
 3Y3  C32  C33  aromatic  1.389  0.020  1.389
 3Y3  N6   C7   aromatic  1.362  0.020  1.362
 3Y3  N6   C5   aromatic  1.348  0.020  1.348
 3Y3  C26  C25  aromatic  1.388  0.020  1.388
 3Y3  C27  C22  single    1.503  0.020  1.503
 3Y3  C27  C3   single    1.535  0.020  1.535
 3Y3  C7   C8   aromatic  1.372  0.020  1.372
 3Y3  C30  C1   single    1.506  0.020  1.506
 3Y3  C30  C35  aromatic  1.389  0.020  1.389
 3Y3  C1   N2   single    1.446  0.020  1.446
 3Y3  C33  C34  aromatic  1.381  0.020  1.381
 3Y3  C22  C23  aromatic  1.394  0.020  1.394
 3Y3  N4   C3   single    1.439  0.020  1.439
 3Y3  N4   C28  single    1.372  0.020  1.372
 3Y3  C5   C3   single    1.501  0.020  1.501
 3Y3  C5   N9   aromatic  1.305  0.020  1.305
 3Y3  C35  C34  aromatic  1.387  0.020  1.387
 3Y3  C34  CL1  single    1.735  0.020  1.735
 3Y3  N2   C28  single    1.356  0.020  1.356
 3Y3  C25  C24  aromatic  1.390  0.020  1.390
 3Y3  C8   N9   aromatic  1.371  0.020  1.371
 3Y3  C8   C11  single    1.463  0.020  1.463
 3Y3  C28  O29  double    1.223  0.020  1.223
 3Y3  C23  C24  aromatic  1.387  0.020  1.387
 3Y3  C12  C11  aromatic  1.385  0.020  1.385
 3Y3  C12  C16  aromatic  1.397  0.020  1.397
 3Y3  C11  C14  aromatic  1.418  0.020  1.418
 3Y3  N17  C16  aromatic  1.347  0.020  1.347
 3Y3  N17  N18  aromatic  1.353  0.020  1.353
 3Y3  C16  C15  aromatic  1.405  0.020  1.405
 3Y3  C14  C13  aromatic  1.375  0.020  1.375
 3Y3  N18  C19  aromatic  1.309  0.020  1.309
 3Y3  C15  C13  aromatic  1.397  0.020  1.397
 3Y3  C15  C19  aromatic  1.429  0.020  1.429
 3Y3  C19  N20  single    1.377  0.020  1.377
 3Y3  C13  H46  single    0.930  0.020  1.080
 3Y3  C21  H51  single    0.930  0.020  1.080
 3Y3  C23  H52  single    0.930  0.020  1.080
 3Y3  C24  H53  single    0.930  0.020  1.080
 3Y3  C12  H45  single    0.930  0.020  1.080
 3Y3  C27  H57  single    0.970  0.020  1.090
 3Y3  C27  H56  single    0.970  0.020  1.090
 3Y3  C33  H59  single    0.930  0.020  1.080
 3Y3  C1   H40  single    0.970  0.020  1.090
 3Y3  C1   H39  single    0.970  0.020  1.090
 3Y3  N2   H41  single    0.860  0.020  1.020
 3Y3  C3   H42  single    0.970  0.020  1.090
 3Y3  N4   H43  single    0.890  0.020  1.040
 3Y3  N6   H44  single    0.860  0.020  1.020
 3Y3  C14  H47  single    0.930  0.020  1.080
 3Y3  N17  H48  single    0.860  0.020  1.020
 3Y3  N20  H49  single    0.890  0.020  1.040
 3Y3  N20  H50  single    0.890  0.020  1.040
 3Y3  C25  H54  single    0.930  0.020  1.080
 3Y3  C26  H55  single    0.930  0.020  1.080
 3Y3  C32  H58  single    0.930  0.020  1.080
 3Y3  C35  H60  single    0.930  0.020  1.080
 3Y3  C37  H62  single    0.970  0.020  1.090
 3Y3  C37  H61  single    0.970  0.020  1.090
 3Y3  N38  H64  single    0.890  0.020  1.040
 3Y3  N38  H63  single    0.890  0.020  1.040

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
 3Y3  H46  C13  C14  119.99  3.000
 3Y3  H46  C13  C15  121.33  3.000
 3Y3  C14  C13  C15  118.68  3.000
 3Y3  N17  C16  C12  131.85  3.000
 3Y3  N17  C16  C15  106.18  3.000
 3Y3  C12  C16  C15  121.96  3.000
 3Y3  C19  C15  C16  104.27  3.000
 3Y3  C19  C15  C13  136.02  3.000
 3Y3  C16  C15  C13  119.70  3.000
 3Y3  N20  C19  N18  122.95  3.000
 3Y3  N20  C19  C15  126.32  3.000
 3Y3  N18  C19  C15  110.64  3.000
 3Y3  H51  C21  C26  119.46  3.000
 3Y3  H51  C21  C22  119.65  3.000
 3Y3  C26  C21  C22  120.88  3.000
 3Y3  C27  C22  C23  120.44  3.000
 3Y3  C23  C22  C21  118.46  3.000
 3Y3  C27  C22  C21  121.09  3.000
 3Y3  H52  C23  C24  119.44  3.000
 3Y3  H52  C23  C22  119.64  3.000
 3Y3  C24  C23  C22  120.92  3.000
 3Y3  H53  C24  C25  120.07  3.000
 3Y3  H53  C24  C23  119.81  3.000
 3Y3  C25  C24  C23  120.12  3.000
 3Y3  C14  C11  C8   121.12  3.000
 3Y3  C14  C11  C12  120.42  3.000
 3Y3  C8   C11  C12  118.45  3.000
 3Y3  H45  C12  C11  120.93  3.000
 3Y3  H45  C12  C16  121.31  3.000
 3Y3  C11  C12  C16  117.76  3.000
 3Y3  CL1  C34  C35  119.28  3.000
 3Y3  CL1  C34  C33  119.81  3.000
 3Y3  C35  C34  C33  120.91  3.000
 3Y3  H56  C27  H57  106.77  3.000
 3Y3  H56  C27  C3   109.04  3.000
 3Y3  H57  C27  C3   108.35  3.000
 3Y3  H56  C27  C22  110.29  3.000
 3Y3  H57  C27  C22  110.55  3.000
 3Y3  C3   C27  C22  111.69  3.000
 3Y3  H59  C33  C32  120.50  3.000
 3Y3  H59  C33  C34  121.09  3.000
 3Y3  C32  C33  C34  118.41  3.000
 3Y3  H39  C1   H40  107.66  3.000
 3Y3  H39  C1   C30  109.32  3.000
 3Y3  H40  C1   C30  109.28  3.000
 3Y3  H39  C1   N2   111.32  3.000
 3Y3  H40  C1   N2   108.30  3.000
 3Y3  C30  C1   N2   110.87  3.000
 3Y3  H41  N2   C28  119.10  3.000
 3Y3  H41  N2   C1   117.35  3.000
 3Y3  C28  N2   C1   121.76  3.000
 3Y3  H42  C3   C5   107.72  3.000
 3Y3  H42  C3   N4   107.08  3.000
 3Y3  C5   C3   N4   110.22  3.000
 3Y3  H42  C3   C27  108.51  3.000
 3Y3  C5   C3   C27  110.96  3.000
 3Y3  N4   C3   C27  112.17  3.000
 3Y3  H43  N4   C28  117.73  3.000
 3Y3  H43  N4   C3   116.18  3.000
 3Y3  C28  N4   C3   121.77  3.000
 3Y3  N9   C5   N6   110.99  3.000
 3Y3  N9   C5   C3   126.28  3.000
 3Y3  N6   C5   C3   122.70  3.000
 3Y3  H44  N6   C7   126.53  3.000
 3Y3  H44  N6   C5   126.27  3.000
 3Y3  C7   N6   C5   107.21  3.000
 3Y3  CL   C7   C8   132.79  3.000
 3Y3  C8   C7   N6   106.64  3.000
 3Y3  CL   C7   N6   120.52  3.000
 3Y3  N9   C8   C7   108.06  3.000
 3Y3  N9   C8   C11  121.18  3.000
 3Y3  C7   C8   C11  130.74  3.000
 3Y3  C8   N9   C5   107.10  3.000
 3Y3  H47  C14  C11  119.75  3.000
 3Y3  H47  C14  C13  118.76  3.000
 3Y3  C11  C14  C13  121.47  3.000
 3Y3  H48  N17  N18  119.54  3.000
 3Y3  H48  N17  C16  128.18  3.000
 3Y3  N18  N17  C16  112.20  3.000
 3Y3  N17  N18  C19  106.69  3.000
 3Y3  H50  N20  H49  110.45  3.000
 3Y3  H50  N20  C19  113.70  3.000
 3Y3  H49  N20  C19  114.05  3.000
 3Y3  H54  C25  C26  120.24  3.000
 3Y3  H54  C25  C24  120.26  3.000
 3Y3  C26  C25  C24  119.49  3.000
 3Y3  H55  C26  C25  120.09  3.000
 3Y3  H55  C26  C21  119.79  3.000
 3Y3  C25  C26  C21  120.13  3.000
 3Y3  O29  C28  N4   122.90  3.000
 3Y3  O29  C28  N2   123.11  3.000
 3Y3  N4   C28  N2   113.99  3.000
 3Y3  C35  C30  C31  119.73  3.000
 3Y3  C35  C30  C1   118.50  3.000
 3Y3  C31  C30  C1   121.77  3.000
 3Y3  C37  C31  C32  119.57  3.000
 3Y3  C32  C31  C30  118.53  3.000
 3Y3  C37  C31  C30  121.89  3.000
 3Y3  H58  C32  C31  119.20  3.000
 3Y3  H58  C32  C33  118.70  3.000
 3Y3  C31  C32  C33  122.10  3.000
 3Y3  H60  C35  C30  119.63  3.000
 3Y3  H60  C35  C34  120.05  3.000
 3Y3  C30  C35  C34  120.32  3.000
 3Y3  H61  C37  H62  106.21  3.000
 3Y3  H61  C37  N38  107.81  3.000
 3Y3  H62  C37  N38  113.49  3.000
 3Y3  H61  C37  C31  109.49  3.000
 3Y3  H62  C37  C31  108.40  3.000
 3Y3  N38  C37  C31  111.27  3.000
 3Y3  H63  N38  H64  106.53  3.000
 3Y3  H63  N38  C37  109.10  3.000
 3Y3  H64  N38  C37  109.83  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
 3Y3  CONST_01  C8   C11  C14  C13   180.00   0.0  0
 3Y3  CONST_02  C12  C11  C14  C13     0.00   0.0  0
 3Y3  CONST_03  C12  C16  C15  C13     0.00   0.0  0
 3Y3  CONST_04  N17  C16  C15  C13   180.00   0.0  0
 3Y3  CONST_05  N18  C19  C15  C13   180.00   0.0  0
 3Y3  CONST_06  C8   C11  C12  C16   180.00   0.0  0
 3Y3  CONST_07  C14  C11  C12  C16     0.00   0.0  0
 3Y3  CONST_08  C19  N18  N17  C16     0.00   0.0  0
 3Y3  CONST_09  C14  C13  C15  C16     0.00   0.0  0
 3Y3  CONST_10  N18  C19  C15  C16     0.00   0.0  0
 3Y3  CONST_11  C11  C12  C16  C15     0.00   0.0  0
 3Y3  CONST_12  N18  N17  C16  C15     0.00   0.0  0
 3Y3  CONST_13  C11  C14  C13  C15     0.00   0.0  0
 3Y3  CONST_14  N17  N18  C19  C15     0.00   0.0  0
 3Y3  CONST_15  C12  C16  C15  C19   180.00   0.0  0
 3Y3  CONST_16  N17  C16  C15  C19     0.00   0.0  0
 3Y3  CONST_17  C14  C13  C15  C19   180.00   0.0  0
 3Y3  CONST_18  C24  C25  C26  C21     0.00   0.0  0
 3Y3  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 3Y3  CONST_20  C25  C26  C21  C22     0.00   0.0  0
 3Y3  CONST_21  C25  C24  C23  C22     0.00   0.0  0
 3Y3  CONST_22  C26  C21  C22  C23     0.00   0.0  0
 3Y3  CONST_23  C26  C25  C24  C23     0.00   0.0  0
 3Y3  CONST_24  N6   C7   C8   C11   180.00   0.0  0
 3Y3  CONST_25  C5   N9   C8   C11   180.00   0.0  0
 3Y3  CONST_26  N17  C16  C12  C11   180.00   0.0  0
 3Y3  CONST_29  N18  N17  C16  C12   180.00   0.0  0
 3Y3  CONST_30  C31  C32  C33  C34     0.00   0.0  0
 3Y3  CONST_31  C31  C30  C35  C34     0.00   0.0  0
 3Y3  CONST_32  C30  C31  C32  C33     0.00   0.0  0
 3Y3  CONST_33  C30  C35  C34  C33     0.00   0.0  0
 3Y3  CONST_34  C8   C7   N6   C5      0.00   0.0  0
 3Y3  CONST_35  C7   C8   N9   C5      0.00   0.0  0
 3Y3  CONST_36  N9   C8   C7   N6      0.00   0.0  0
 3Y3  CONST_37  C8   N9   C5   N6      0.00   0.0  0
 3Y3  CONST_38  N9   C5   N6   C7      0.00   0.0  0
 3Y3  CONST_41  C35  C30  C31  C32     0.00   0.0  0
 3Y3  CONST_42  C35  C34  C33  C32     0.00   0.0  0
 3Y3  CONST_43  N20  C19  C15  C13     0.00   0.0  0
 3Y3  CONST_44  N20  C19  C15  C16   180.00   0.0  0
 3Y3  CONST_45  C27  C22  C23  C24   180.00   0.0  0
 3Y3  CONST_46  CL   C7   C8   C11     0.00   0.0  0
 3Y3  CONST_47  C1   C30  C35  C34   180.00   0.0  0
 3Y3  CONST_48  C26  C21  C22  C27   180.00   0.0  0
 3Y3  CONST_49  C37  C31  C32  C33   180.00   0.0  0
 3Y3  CONST_50  C32  C31  C30  C1    180.00   0.0  0
 3Y3  CONST_51  C7   N6   C5   C3    180.00   0.0  0
 3Y3  CONST_52  C8   N9   C5   C3    180.00   0.0  0
 3Y3  CONST_53  CL   C7   N6   C5    180.00   0.0  0
 3Y3  CONST_54  CL   C7   C8   N9    180.00   0.0  0
 3Y3  CONST_55  N20  C19  N18  N17   180.00   0.0  0
 3Y3  CONST_56  CL1  C34  C35  C30   180.00   0.0  0
 3Y3  CONST_57  CL1  C34  C33  C32   180.00   0.0  0
 3Y3  CONST_58  C37  C31  C30  C35   180.00   0.0  0
 3Y3  CONST_59  H46  C13  C15  C16   180.00   0.0  0
 3Y3  CONST_60  H45  C12  C16  C15   180.00   0.0  0
 3Y3  CONST_61  H48  N17  C16  C15   180.00   0.0  0
 3Y3  CONST_62  H47  C14  C13  C15   180.00   0.0  0
 3Y3  CONST_63  H54  C25  C26  C21   180.00   0.0  0
 3Y3  CONST_64  H52  C23  C22  C21   180.00   0.0  0
 3Y3  CONST_65  H55  C26  C21  C22   180.00   0.0  0
 3Y3  CONST_66  H53  C24  C23  C22   180.00   0.0  0
 3Y3  CONST_67  H51  C21  C22  C23   180.00   0.0  0
 3Y3  CONST_68  H58  C32  C33  C34   180.00   0.0  0
 3Y3  CONST_69  H60  C35  C34  C33   180.00   0.0  0
 3Y3  CONST_70  H44  N6   C7   C8    180.00   0.0  0
 3Y3  CONST_71  H59  C33  C32  C31   180.00   0.0  0
 3Y3  CONST_73  H50  N20  C19  C15   180.00   0.0  0
 3Y3  CONST_74  O29  C28  N2   C1      0.00   0.0  0
 3Y3  CONST_75  O29  C28  N4   C3      0.00   0.0  0
 3Y3  CONST_76  N4   C28  N2   C1    180.00   0.0  0
 3Y3  CONST_77  C3   N4   C28  N2    180.00   0.0  0
 3Y3  CONST_78  H43  N4   C28  O29   180.00   0.0  0
 3Y3  CONST_79  H41  N2   C28  O29   180.00   0.0  0
 3Y3  Var_01    C3   C27  C22  C21   104.33  30.0  2
 3Y3  Var_02    C31  C30  C1   N2     67.38  30.0  2
 3Y3  Var_03    N38  C37  C31  C30    66.86  30.0  2
 3Y3  Var_04    C30  C1   N2   C28  -155.05  30.0  1
 3Y3  Var_05    H64  N38  C37  C31    78.91  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
 3Y3  chir_01  C3  C27  N4  C5  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
 3Y3  plan-1  C11  0.020
 3Y3  plan-1  C3   0.020
 3Y3  plan-1  C5   0.020
 3Y3  plan-1  N6   0.020
 3Y3  plan-1  C7   0.020
 3Y3  plan-1  C8   0.020
 3Y3  plan-1  N9   0.020
 3Y3  plan-1  H44  0.020
 3Y3  plan-1  CL   0.020
 3Y3  plan-2  C21  0.020
 3Y3  plan-2  C22  0.020
 3Y3  plan-2  C23  0.020
 3Y3  plan-2  C24  0.020
 3Y3  plan-2  C27  0.020
 3Y3  plan-2  C25  0.020
 3Y3  plan-2  C26  0.020
 3Y3  plan-2  H51  0.020
 3Y3  plan-2  H52  0.020
 3Y3  plan-2  H53  0.020
 3Y3  plan-2  H54  0.020
 3Y3  plan-2  H55  0.020
 3Y3  plan-3  C34  0.020
 3Y3  plan-3  C33  0.020
 3Y3  plan-3  C1   0.020
 3Y3  plan-3  C30  0.020
 3Y3  plan-3  C31  0.020
 3Y3  plan-3  C32  0.020
 3Y3  plan-3  C35  0.020
 3Y3  plan-3  C37  0.020
 3Y3  plan-3  H59  0.020
 3Y3  plan-3  H58  0.020
 3Y3  plan-3  H60  0.020
 3Y3  plan-3  CL1  0.020
 3Y3  plan-4  C13  0.020
 3Y3  plan-4  C16  0.020
 3Y3  plan-4  C15  0.020
 3Y3  plan-4  C19  0.020
 3Y3  plan-4  C11  0.020
 3Y3  plan-4  C12  0.020
 3Y3  plan-4  C8   0.020
 3Y3  plan-4  C14  0.020
 3Y3  plan-4  N17  0.020
 3Y3  plan-4  N18  0.020
 3Y3  plan-4  N20  0.020
 3Y3  plan-4  H46  0.020
 3Y3  plan-4  H45  0.020
 3Y3  plan-4  H47  0.020
 3Y3  plan-4  H48  0.020
 3Y3  plan-5  C1   0.020
 3Y3  plan-5  N2   0.020
 3Y3  plan-5  C3   0.020
 3Y3  plan-5  N4   0.020
 3Y3  plan-5  C28  0.020
 3Y3  plan-5  O29  0.020
 3Y3  plan-5  H41  0.020
 3Y3  plan-5  H43  0.020
 3Y3  plan-6  C19  0.020
 3Y3  plan-6  N20  0.020
 3Y3  plan-6  H49  0.020
 3Y3  plan-6  H50  0.020

