# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 18:12:00 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c2cc(ccc12)c3nc([nH]c3Cl)[C@H](Cc4ccccc4)NC(=O)NCc5cc(Cl)ccc5n6cnnn6
#
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
 3Y5  3Y5  1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea  ligand  64  41  .  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_3Y5
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
 3Y5  N14  N   N     0  -0.405   -2.8687   0.3936   0.1777
 3Y5  C13  C   CR5   0   0.055   -3.5907  -0.7658   0.0569
 3Y5  C18  C   CR16  0  -0.272   -7.0940  -1.7911  -0.9080
 3Y5  C17  C   CR16  0  -0.296   -5.7390   0.3727   0.3303
 3Y5  C16  C   CR6   0   0.087   -5.0429  -0.7370  -0.1205
 3Y5  C19  C   CR16  0  -0.344   -5.7284  -1.8097  -0.7460
 3Y5  C20  C   C     0   0.758    1.8739   0.3365   1.0197
 3Y5  C23  C   CH2   0  -0.342    4.1533  -0.4691   1.2468
 3Y5  C24  C   CR6   0  -0.065    5.1942  -1.2036   0.4464
 3Y5  C12  C   CR5   0   0.232   -2.7223  -1.8213   0.1707
 3Y5  C27  C   CR16  0  -0.122    7.1079  -2.6360  -1.0338
 3Y5  C1   C   CR16  0  -0.270    1.5626   3.4802  -0.3245
 3Y5  C2   C   CR6   0   0.074    0.3229   3.3499   0.2941
 3Y5  C3   C   CR16  0  -0.268    0.0306   4.1729   1.3800
 3Y5  C4   C   CR16  0  -0.258    0.9530   5.1014   1.8395
 3Y5  C5   C   CR16  0  -0.242    2.1900   5.2179   1.2182
 3Y5  C6   C   CR16  0  -0.275    2.4919   4.4044   0.1349
 3Y5  C7   C   CH2   0  -0.504   -0.6699   2.3161  -0.1514
 3Y5  C8   C   CH1   0  -0.158   -0.4662   0.9852   0.5865
 3Y5  N9   N   NH1   0  -0.588    0.7609   0.3216   0.2249
 3Y5  C10  C   CR5   0   0.422   -1.6215   0.0540   0.3551
 3Y5  N11  N   NR15  0  -0.493   -1.4836  -1.2882   0.3571
 3Y5  CL   CL  CL    0  -0.049   -2.9448  -3.5077   0.1709
 3Y5  N21  N   NH1   0  -0.597    2.9484  -0.2987   0.4622
 3Y5  O22  O   O     0  -0.630    1.9118   0.8538   2.1229
 3Y5  C25  C   CR6   0   0.499    5.6769  -0.7285  -0.7729
 3Y5  C26  C   CR16  0  -0.418    6.6180  -1.4298  -1.5070
 3Y5  C28  C   CR6   0  -0.060    6.6436  -3.1094   0.1812
 3Y5  C29  C   CR16  0  -0.192    5.6970  -2.4094   0.9150
 3Y5  CL2  CL  CL    0  -0.189    7.2432  -4.6077   0.7946
 3Y5  N31  N   NR5   0  -0.440    5.1999   0.5005  -1.2942
 3Y5  C32  C   CR15  0   0.206    4.4510   0.7287  -2.3761
 3Y5  N33  N   N     0  -0.326    4.2670   2.0171  -2.4758
 3Y5  N34  N   N     0  -0.095    4.9132   2.5603  -1.4411
 3Y5  N35  N   N     0  -0.038    5.4728   1.6702  -0.7258
 3Y5  C36  C   CR56  0  -0.139   -7.8086  -0.6825  -0.4478
 3Y5  C37  C   CR56  0   0.345   -7.1259   0.3828   0.1632
 3Y5  N38  N   NR15  0  -0.565   -8.0674   1.2838   0.5062
 3Y5  N39  N   N     0  -0.273   -9.3111   0.8835   0.1542
 3Y5  C40  C   CR5   0   0.371   -9.1816  -0.2879  -0.4140
 3Y5  N41  N   NH2   0  -0.888  -10.2553  -1.0375  -0.8422
 3Y5  H53  H   HCR6  0   0.272   -7.5947  -2.6211  -1.3902
 3Y5  H52  H   HCR6  0   0.268   -5.2223   1.1964   0.8043
 3Y5  H54  H   HCR6  0   0.237   -5.1718  -2.6552  -1.1231
 3Y5  H56  H   HCH2  0   0.240    3.9644  -1.0232   2.1700
 3Y5  H57  H   HCH2  0   0.228    4.5341   0.5109   1.5392
 3Y5  H59  H   HCR6  0   0.307    7.8424  -3.1876  -1.6030
 3Y5  H42  H   HCR6  0   0.242    1.8084   2.8584  -1.1777
 3Y5  H43  H   HCR6  0   0.238   -0.9329   4.0886   1.8702
 3Y5  H44  H   HCR6  0   0.243    0.7066   5.7346   2.6825
 3Y5  H45  H   HCR6  0   0.206    2.9131   5.9396   1.5761
 3Y5  H46  H   HCR6  0   0.270    3.4552   4.4789  -0.3513
 3Y5  H48  H   HCH2  0   0.283   -1.6859   2.6631   0.0422
 3Y5  H47  H   HCH2  0   0.254   -0.5959   2.1394  -1.2279
 3Y5  H49  H   HCH1  0   0.308   -0.4103   1.1906   1.6590
 3Y5  H50  H   HNH1  0   0.408    0.8867   0.1084  -0.7539
 3Y5  H51  H   HNR5  0   0.232   -0.6233  -1.8021   0.4771
 3Y5  H55  H   HNH1  0   0.390    2.7518  -1.0241  -0.2109
 3Y5  H58  H   HCR6  0   0.277    6.9778  -1.0337  -2.4472
 3Y5  H60  H   HCR6  0   0.305    5.3393  -2.8078   1.8553
 3Y5  H61  H   HCR5  0   0.352    4.0738  -0.0398  -3.0302
 3Y5  H62  H   HNR5  0   0.421   -7.9463   2.1565   0.9899
 3Y5  H63  H   HNH2  0   0.390  -10.0841  -1.5465  -1.6960
 3Y5  H64  H   HNH2  0   0.380  -11.1126  -0.5102  -0.9138

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
 3Y5  N33  C32  aromatic  1.305  0.020  1.305
 3Y5  N33  N34  aromatic  1.335  0.020  1.335
 3Y5  C32  N31  aromatic  1.335  0.020  1.335
 3Y5  N34  N35  aromatic  1.272  0.020  1.272
 3Y5  N31  N35  aromatic  1.329  0.020  1.329
 3Y5  N31  C25  single    1.418  0.020  1.418
 3Y5  CL   C12  single    1.701  0.020  1.701
 3Y5  C25  C26  aromatic  1.384  0.020  1.384
 3Y5  C25  C24  aromatic  1.395  0.020  1.395
 3Y5  C26  C27  aromatic  1.385  0.020  1.385
 3Y5  C1   C6   aromatic  1.389  0.020  1.389
 3Y5  C1   C2   aromatic  1.392  0.020  1.392
 3Y5  N11  C12  aromatic  1.361  0.020  1.361
 3Y5  N11  C10  aromatic  1.349  0.020  1.349
 3Y5  C7   C2   single    1.501  0.020  1.501
 3Y5  C7   C8   single    1.535  0.020  1.535
 3Y5  C12  C13  aromatic  1.372  0.020  1.372
 3Y5  C6   C5   aromatic  1.388  0.020  1.388
 3Y5  C24  C23  single    1.504  0.020  1.504
 3Y5  C24  C29  aromatic  1.388  0.020  1.388
 3Y5  C23  N21  single    1.448  0.020  1.448
 3Y5  C27  C28  aromatic  1.384  0.020  1.384
 3Y5  C2   C3   aromatic  1.394  0.020  1.394
 3Y5  N9   C8   single    1.441  0.020  1.441
 3Y5  N9   C20  single    1.368  0.020  1.368
 3Y5  C10  C8   single    1.502  0.020  1.502
 3Y5  C10  N14  aromatic  1.305  0.020  1.305
 3Y5  C29  C28  aromatic  1.387  0.020  1.387
 3Y5  C28  CL2  single    1.727  0.020  1.727
 3Y5  N21  C20  single    1.367  0.020  1.367
 3Y5  C5   C4   aromatic  1.389  0.020  1.389
 3Y5  C13  N14  aromatic  1.371  0.020  1.371
 3Y5  C13  C16  single    1.463  0.020  1.463
 3Y5  C20  O22  double    1.219  0.020  1.219
 3Y5  C3   C4   aromatic  1.387  0.020  1.387
 3Y5  C17  C16  aromatic  1.385  0.020  1.385
 3Y5  C17  C37  aromatic  1.397  0.020  1.397
 3Y5  C16  C19  aromatic  1.418  0.020  1.418
 3Y5  N38  C37  aromatic  1.348  0.020  1.348
 3Y5  N38  N39  aromatic  1.353  0.020  1.353
 3Y5  C37  C36  aromatic  1.405  0.020  1.405
 3Y5  C19  C18  aromatic  1.375  0.020  1.375
 3Y5  N39  C40  aromatic  1.308  0.020  1.308
 3Y5  C36  C18  aromatic  1.397  0.020  1.397
 3Y5  C36  C40  aromatic  1.429  0.020  1.429
 3Y5  C40  N41  single    1.378  0.020  1.378
 3Y5  C18  H53  single    0.930  0.020  1.080
 3Y5  C17  H52  single    0.930  0.020  1.080
 3Y5  C19  H54  single    0.930  0.020  1.080
 3Y5  C23  H56  single    0.970  0.020  1.090
 3Y5  C23  H57  single    0.970  0.020  1.090
 3Y5  C27  H59  single    0.930  0.020  1.080
 3Y5  C1   H42  single    0.930  0.020  1.080
 3Y5  C3   H43  single    0.930  0.020  1.080
 3Y5  C4   H44  single    0.930  0.020  1.080
 3Y5  C5   H45  single    0.930  0.020  1.080
 3Y5  C6   H46  single    0.930  0.020  1.080
 3Y5  C7   H48  single    0.970  0.020  1.090
 3Y5  C7   H47  single    0.970  0.020  1.090
 3Y5  C8   H49  single    0.970  0.020  1.090
 3Y5  N9   H50  single    0.890  0.020  1.040
 3Y5  N11  H51  single    0.860  0.020  1.020
 3Y5  N21  H55  single    0.890  0.020  1.040
 3Y5  C26  H58  single    0.930  0.020  1.080
 3Y5  C29  H60  single    0.930  0.020  1.080
 3Y5  C32  H61  single    0.930  0.020  1.080
 3Y5  N38  H62  single    0.860  0.020  1.020
 3Y5  N41  H63  single    0.890  0.020  1.040
 3Y5  N41  H64  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
 3Y5  C10  N14  C13  107.17  3.000
 3Y5  C12  C13  C16  130.81  3.000
 3Y5  C16  C13  N14  121.11  3.000
 3Y5  C12  C13  N14  108.06  3.000
 3Y5  H53  C18  C36  121.23  3.000
 3Y5  H53  C18  C19  120.09  3.000
 3Y5  C36  C18  C19  118.68  3.000
 3Y5  H52  C17  C37  121.41  3.000
 3Y5  H52  C17  C16  120.83  3.000
 3Y5  C37  C17  C16  117.76  3.000
 3Y5  C19  C16  C17  120.43  3.000
 3Y5  C19  C16  C13  121.21  3.000
 3Y5  C17  C16  C13  118.36  3.000
 3Y5  H54  C19  C16  119.79  3.000
 3Y5  H54  C19  C18  118.76  3.000
 3Y5  C16  C19  C18  121.44  3.000
 3Y5  O22  C20  N21  122.81  3.000
 3Y5  O22  C20  N9   123.76  3.000
 3Y5  N21  C20  N9   113.43  3.000
 3Y5  H57  C23  H56  106.81  3.000
 3Y5  H57  C23  N21  109.26  3.000
 3Y5  H56  C23  N21  111.94  3.000
 3Y5  H57  C23  C24  109.84  3.000
 3Y5  H56  C23  C24  108.75  3.000
 3Y5  N21  C23  C24  110.18  3.000
 3Y5  C29  C24  C25  117.75  3.000
 3Y5  C29  C24  C23  119.68  3.000
 3Y5  C25  C24  C23  122.57  3.000
 3Y5  CL   C12  N11  120.48  3.000
 3Y5  N11  C12  C13  106.62  3.000
 3Y5  CL   C12  C13  132.85  3.000
 3Y5  H59  C27  C28  121.04  3.000
 3Y5  H59  C27  C26  120.33  3.000
 3Y5  C28  C27  C26  118.62  3.000
 3Y5  H42  C1   C6   119.36  3.000
 3Y5  H42  C1   C2   119.89  3.000
 3Y5  C6   C1   C2   120.75  3.000
 3Y5  C7   C2   C3   119.96  3.000
 3Y5  C3   C2   C1   118.55  3.000
 3Y5  C7   C2   C1   121.45  3.000
 3Y5  H43  C3   C4   119.55  3.000
 3Y5  H43  C3   C2   119.52  3.000
 3Y5  C4   C3   C2   120.93  3.000
 3Y5  H44  C4   C5   120.12  3.000
 3Y5  H44  C4   C3   119.87  3.000
 3Y5  C5   C4   C3   120.00  3.000
 3Y5  H45  C5   C6   120.23  3.000
 3Y5  H45  C5   C4   120.18  3.000
 3Y5  C6   C5   C4   119.58  3.000
 3Y5  H46  C6   C5   120.28  3.000
 3Y5  H46  C6   C1   119.54  3.000
 3Y5  C5   C6   C1   120.18  3.000
 3Y5  H47  C7   H48  106.80  3.000
 3Y5  H47  C7   C8   108.91  3.000
 3Y5  H48  C7   C8   108.30  3.000
 3Y5  H47  C7   C2   111.03  3.000
 3Y5  H48  C7   C2   110.13  3.000
 3Y5  C8   C7   C2   111.51  3.000
 3Y5  H49  C8   C10  107.87  3.000
 3Y5  H49  C8   N9   106.80  3.000
 3Y5  C10  C8   N9   109.32  3.000
 3Y5  H49  C8   C7   108.38  3.000
 3Y5  C10  C8   C7   111.19  3.000
 3Y5  N9   C8   C7   113.04  3.000
 3Y5  H50  N9   C8   116.53  3.000
 3Y5  H50  N9   C20  117.67  3.000
 3Y5  C8   N9   C20  122.83  3.000
 3Y5  N11  C10  C8   122.54  3.000
 3Y5  C8   C10  N14  126.51  3.000
 3Y5  N11  C10  N14  110.91  3.000
 3Y5  H51  N11  C10  126.43  3.000
 3Y5  H51  N11  C12  126.33  3.000
 3Y5  C10  N11  C12  107.24  3.000
 3Y5  H55  N21  C23  116.04  3.000
 3Y5  H55  N21  C20  116.93  3.000
 3Y5  C23  N21  C20  119.20  3.000
 3Y5  N31  C25  C26  118.22  3.000
 3Y5  C26  C25  C24  121.75  3.000
 3Y5  N31  C25  C24  120.02  3.000
 3Y5  H58  C26  C25  120.10  3.000
 3Y5  H58  C26  C27  119.87  3.000
 3Y5  C25  C26  C27  120.03  3.000
 3Y5  CL2  C28  C29  119.14  3.000
 3Y5  CL2  C28  C27  119.49  3.000
 3Y5  C29  C28  C27  121.37  3.000
 3Y5  H60  C29  C28  119.96  3.000
 3Y5  H60  C29  C24  119.57  3.000
 3Y5  C28  C29  C24  120.46  3.000
 3Y5  N35  N31  C32  108.14  3.000
 3Y5  N35  N31  C25  122.46  3.000
 3Y5  C32  N31  C25  129.40  3.000
 3Y5  H61  C32  N33  127.47  3.000
 3Y5  H61  C32  N31  124.49  3.000
 3Y5  N33  C32  N31  108.03  3.000
 3Y5  N34  N33  C32  105.91  3.000
 3Y5  N35  N34  N33  111.35  3.000
 3Y5  N34  N35  N31  106.57  3.000
 3Y5  C40  C36  C37  104.31  3.000
 3Y5  C40  C36  C18  135.92  3.000
 3Y5  C37  C36  C18  119.76  3.000
 3Y5  N38  C37  C36  106.15  3.000
 3Y5  C36  C37  C17  121.93  3.000
 3Y5  N38  C37  C17  131.91  3.000
 3Y5  H62  N38  N39  119.53  3.000
 3Y5  H62  N38  C37  128.23  3.000
 3Y5  N39  N38  C37  112.22  3.000
 3Y5  C40  N39  N38  106.67  3.000
 3Y5  N41  C40  N39  123.02  3.000
 3Y5  N41  C40  C36  126.24  3.000
 3Y5  N39  C40  C36  110.64  3.000
 3Y5  H64  N41  H63  110.36  3.000
 3Y5  H64  N41  C40  113.57  3.000
 3Y5  H63  N41  C40  113.92  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
 3Y5  CONST_01  C12  N11  C10  N14    0.00   0.0  0
 3Y5  CONST_02  N11  C12  C13  N14    0.00   0.0  0
 3Y5  CONST_05  C10  N11  C12  C13    0.00   0.0  0
 3Y5  CONST_06  N11  C10  N14  C13    0.00   0.0  0
 3Y5  CONST_07  C37  C17  C16  C13  180.00   0.0  0
 3Y5  CONST_08  C18  C19  C16  C13  180.00   0.0  0
 3Y5  CONST_09  C17  C16  C19  C18    0.00   0.0  0
 3Y5  CONST_10  C17  C37  C36  C18    0.00   0.0  0
 3Y5  CONST_11  N38  C37  C36  C18  180.00   0.0  0
 3Y5  CONST_12  N39  C40  C36  C18  180.00   0.0  0
 3Y5  CONST_14  N39  N38  C37  C17  180.00   0.0  0
 3Y5  CONST_15  C40  C36  C37  C17  180.00   0.0  0
 3Y5  CONST_16  N11  C12  C13  C16  180.00   0.0  0
 3Y5  CONST_17  C10  N14  C13  C16  180.00   0.0  0
 3Y5  CONST_18  N38  C37  C17  C16  180.00   0.0  0
 3Y5  CONST_19  C36  C37  C17  C16    0.00   0.0  0
 3Y5  CONST_20  C36  C18  C19  C16    0.00   0.0  0
 3Y5  CONST_22  C37  C17  C16  C19    0.00   0.0  0
 3Y5  CONST_23  C37  C36  C18  C19    0.00   0.0  0
 3Y5  CONST_24  C40  C36  C18  C19  180.00   0.0  0
 3Y5  CONST_27  C27  C26  C25  C24    0.00   0.0  0
 3Y5  CONST_28  C27  C28  C29  C24    0.00   0.0  0
 3Y5  CONST_29  C10  N14  C13  C12    0.00   0.0  0
 3Y5  CONST_30  N31  C25  C26  C27  180.00   0.0  0
 3Y5  CONST_31  C4   C5   C6   C1     0.00   0.0  0
 3Y5  CONST_32  C4   C3   C2   C1     0.00   0.0  0
 3Y5  CONST_33  C5   C6   C1   C2     0.00   0.0  0
 3Y5  CONST_34  C5   C4   C3   C2     0.00   0.0  0
 3Y5  CONST_35  C6   C1   C2   C3     0.00   0.0  0
 3Y5  CONST_36  C6   C5   C4   C3     0.00   0.0  0
 3Y5  CONST_37  N33  C32  N31  C25  180.00   0.0  0
 3Y5  CONST_38  N34  N35  N31  C25  180.00   0.0  0
 3Y5  CONST_39  C28  C27  C26  C25    0.00   0.0  0
 3Y5  CONST_40  C28  C29  C24  C25    0.00   0.0  0
 3Y5  CONST_43  C29  C24  C25  C26    0.00   0.0  0
 3Y5  CONST_44  C29  C28  C27  C26    0.00   0.0  0
 3Y5  CONST_45  N31  C25  C24  C29  180.00   0.0  0
 3Y5  CONST_46  N34  N33  C32  N31    0.00   0.0  0
 3Y5  CONST_47  N33  N34  N35  N31    0.00   0.0  0
 3Y5  CONST_48  N35  N34  N33  C32    0.00   0.0  0
 3Y5  CONST_49  N34  N35  N31  C32    0.00   0.0  0
 3Y5  CONST_50  N35  N31  C32  N33    0.00   0.0  0
 3Y5  CONST_51  N39  N38  C37  C36    0.00   0.0  0
 3Y5  CONST_52  N38  N39  C40  C36    0.00   0.0  0
 3Y5  CONST_53  C40  N39  N38  C37    0.00   0.0  0
 3Y5  CONST_54  N39  C40  C36  C37    0.00   0.0  0
 3Y5  CONST_55  C40  C36  C37  N38    0.00   0.0  0
 3Y5  CONST_56  CL   C12  C13  N14  180.00   0.0  0
 3Y5  CONST_57  C8   C10  N14  C13  180.00   0.0  0
 3Y5  CONST_58  N41  C40  C36  C18    0.00   0.0  0
 3Y5  CONST_59  CL   C12  C13  C16    0.00   0.0  0
 3Y5  CONST_60  N31  C25  C24  C23    0.00   0.0  0
 3Y5  CONST_61  C26  C25  C24  C23  180.00   0.0  0
 3Y5  CONST_62  C28  C29  C24  C23  180.00   0.0  0
 3Y5  CONST_63  CL2  C28  C29  C24  180.00   0.0  0
 3Y5  CONST_64  C8   C10  N11  C12  180.00   0.0  0
 3Y5  CONST_65  C7   C2   C3   C4   180.00   0.0  0
 3Y5  CONST_66  C7   C2   C1   C6   180.00   0.0  0
 3Y5  CONST_67  CL   C12  N11  C10  180.00   0.0  0
 3Y5  CONST_68  CL2  C28  C27  C26  180.00   0.0  0
 3Y5  CONST_69  N41  C40  C36  C37  180.00   0.0  0
 3Y5  CONST_70  N41  C40  N39  N38  180.00   0.0  0
 3Y5  CONST_71  H51  N11  C10  N14  180.00   0.0  0
 3Y5  CONST_72  H52  C17  C16  C13    0.00   0.0  0
 3Y5  CONST_73  H54  C19  C16  C13    0.00   0.0  0
 3Y5  CONST_74  H62  N38  C37  C17    0.00   0.0  0
 3Y5  CONST_75  H53  C18  C19  C16  180.00   0.0  0
 3Y5  CONST_76  H58  C26  C25  C24  180.00   0.0  0
 3Y5  CONST_77  H60  C29  C28  C27  180.00   0.0  0
 3Y5  CONST_78  H45  C5   C6   C1   180.00   0.0  0
 3Y5  CONST_79  H43  C3   C2   C1   180.00   0.0  0
 3Y5  CONST_80  H46  C6   C1   C2   180.00   0.0  0
 3Y5  CONST_81  H44  C4   C3   C2   180.00   0.0  0
 3Y5  CONST_82  H42  C1   C2   C3   180.00   0.0  0
 3Y5  CONST_83  H61  C32  N31  C25    0.00   0.0  0
 3Y5  CONST_84  H59  C27  C26  C25  180.00   0.0  0
 3Y5  CONST_86  H64  N41  C40  C36  180.00   0.0  0
 3Y5  CONST_87  O22  C20  N21  C23    0.00   0.0  0
 3Y5  CONST_88  O22  C20  N9   C8     0.00   0.0  0
 3Y5  CONST_89  N9   C20  N21  C23  180.00   0.0  0
 3Y5  CONST_90  N21  C20  N9   C8   180.00   0.0  0
 3Y5  Var_01    C8   C7   C2   C1    88.94  30.0  2
 3Y5  Var_02    C25  C24  C23  N21   58.66  30.0  3
 3Y5  Var_03    C24  C23  N21  C20  179.32  30.0  1

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
 3Y5  chir_01  C8  C7  N9  C10  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
 3Y5  plan-1  N14  0.020
 3Y5  plan-1  C13  0.020
 3Y5  plan-1  C16  0.020
 3Y5  plan-1  C12  0.020
 3Y5  plan-1  C8   0.020
 3Y5  plan-1  C10  0.020
 3Y5  plan-1  N11  0.020
 3Y5  plan-1  CL   0.020
 3Y5  plan-1  H51  0.020
 3Y5  plan-2  C25  0.020
 3Y5  plan-2  N31  0.020
 3Y5  plan-2  C32  0.020
 3Y5  plan-2  N33  0.020
 3Y5  plan-2  N34  0.020
 3Y5  plan-2  N35  0.020
 3Y5  plan-2  H61  0.020
 3Y5  plan-3  C1   0.020
 3Y5  plan-3  C2   0.020
 3Y5  plan-3  C3   0.020
 3Y5  plan-3  C4   0.020
 3Y5  plan-3  C5   0.020
 3Y5  plan-3  C6   0.020
 3Y5  plan-3  C7   0.020
 3Y5  plan-3  H42  0.020
 3Y5  plan-3  H43  0.020
 3Y5  plan-3  H44  0.020
 3Y5  plan-3  H45  0.020
 3Y5  plan-3  H46  0.020
 3Y5  plan-4  C23  0.020
 3Y5  plan-4  C24  0.020
 3Y5  plan-4  C27  0.020
 3Y5  plan-4  C25  0.020
 3Y5  plan-4  C26  0.020
 3Y5  plan-4  C28  0.020
 3Y5  plan-4  C29  0.020
 3Y5  plan-4  CL2  0.020
 3Y5  plan-4  N31  0.020
 3Y5  plan-4  H59  0.020
 3Y5  plan-4  H58  0.020
 3Y5  plan-4  H60  0.020
 3Y5  plan-5  C13  0.020
 3Y5  plan-5  C18  0.020
 3Y5  plan-5  C17  0.020
 3Y5  plan-5  C16  0.020
 3Y5  plan-5  C19  0.020
 3Y5  plan-5  C36  0.020
 3Y5  plan-5  C37  0.020
 3Y5  plan-5  N38  0.020
 3Y5  plan-5  N39  0.020
 3Y5  plan-5  C40  0.020
 3Y5  plan-5  N41  0.020
 3Y5  plan-5  H53  0.020
 3Y5  plan-5  H52  0.020
 3Y5  plan-5  H54  0.020
 3Y5  plan-5  H62  0.020
 3Y5  plan-6  C20  0.020
 3Y5  plan-6  C23  0.020
 3Y5  plan-6  C8   0.020
 3Y5  plan-6  N9   0.020
 3Y5  plan-6  N21  0.020
 3Y5  plan-6  O22  0.020
 3Y5  plan-6  H50  0.020
 3Y5  plan-6  H55  0.020
 3Y5  plan-7  C40  0.020
 3Y5  plan-7  N41  0.020
 3Y5  plan-7  H63  0.020
 3Y5  plan-7  H64  0.020

