# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 10:18:19 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
#
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
 U3Z  U3Z  (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one  ligand  67  37  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U3Z
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
 U3Z  C11  C   C     0   0.537  -23.4362   -7.7536  14.4237
 U3Z  C13  C   CR6   0  -0.007  -22.6627   -6.7856  13.6162
 U3Z  C14  C   CR16  0  -0.391  -22.8714   -5.4274  13.4470
 U3Z  C15  C   CR6   0   0.100  -21.9800   -4.7136  12.6527
 U3Z  C16  C   CT    0   0.164  -22.1614   -3.2158  12.4145
 U3Z  C21  C   CR16  0  -0.294  -20.7255   -6.7639  12.2127
 U3Z  C22  C   CR6   0   0.037  -21.6178   -7.4484  13.0149
 U3Z  C23  C   CT    0   0.397  -21.6675   -8.9206  13.3598
 U3Z  C26  C   CT    0  -0.087  -18.9035   -9.5108  15.6831
 U3Z  C27  C   CH2   0  -0.482  -17.5424   -9.3446  15.0776
 U3Z  C28  C   CH2   0  -0.484  -17.8407   -8.7541  16.4222
 U3Z  O30  O   OH1   0  -0.666  -20.2249  -10.7667  17.2116
 U3Z  C31  C   CR6   0   0.097  -21.9076   -9.7654  12.1142
 U3Z  C36  C   CR16  0  -0.198  -23.1515  -10.1220  10.0731
 U3Z  C37  C   CR16  0  -0.281  -22.8656   -9.3584  11.1913
 U3Z  C01  C   CR16  0  -0.302  -22.7448  -12.5399  14.5435
 U3Z  C02  C   CR16  0  -0.263  -22.9962  -13.6989  13.8265
 U3Z  C03  C   CR6   0  -0.063  -23.9553  -13.7000  12.8142
 U3Z  C04  C   CSP   0   0.301  -24.2005  -14.8776  12.0478
 U3Z  C05  C   CSP1  0  -0.557  -24.4079  -15.8661  11.3927
 U3Z  C06  C   CR16  0  -0.255  -24.6686  -12.5260  12.5510
 U3Z  C07  C   CR16  0  -0.254  -24.4177  -11.3807  13.2803
 U3Z  C08  C   CR6   0   0.112  -23.4427  -11.3694  14.2742
 U3Z  N10  N   NT    0  -0.531  -22.8302   -8.9639  14.2549
 U3Z  O12  O   O     0  -0.452  -24.4134   -7.5250  15.1091
 U3Z  C17  C   CH3   0  -0.675  -20.8785   -2.4561  12.7593
 U3Z  C18  C   CH3   0  -0.647  -22.5429   -2.9846  10.9541
 U3Z  O19  O   OH1   0  -0.656  -23.2358   -2.7117  13.1814
 U3Z  C20  C   CR16  0  -0.292  -20.9177   -5.3991  12.0469
 U3Z  O24  O   O2    0  -0.486  -20.5171   -9.4002  13.9662
 U3Z  C29  C   CH2   0  -0.159  -19.2652  -10.8839  16.1809
 U3Z  C32  C   CR16  0  -0.286  -21.2236  -10.9519  11.8909
 U3Z  C33  C   CR16  0  -0.189  -21.5043  -11.7327  10.7784
 U3Z  C34  C   CR6   0  -0.049  -22.4680  -11.3119   9.8802
 U3Z  CL1  CL  CL    0  -0.132  -22.8285  -12.2885   8.4941
 U3Z  H1   H   HCR6  0   0.254  -23.7140   -4.9427  13.9213
 U3Z  H2   H   HCR6  0   0.261  -19.9004   -7.2659  11.7233
 U3Z  H3   H   HCH2  0   0.230  -19.6571   -7.7084  14.8085
 U3Z  H4   H   HCH2  0   0.232  -20.8151   -8.5492  15.8421
 U3Z  H5   H   HCH2  0   0.253  -16.8949  -10.2118  15.0300
 U3Z  H6   H   HCH2  0   0.253  -17.4446   -8.6724  14.2340
 U3Z  H7   H   HCH2  0   0.254  -17.4073   -9.2247  17.2959
 U3Z  H8   H   HCH2  0   0.253  -17.9337   -7.6777  16.5002
 U3Z  H9   H   HOH1  0   0.456  -20.5800  -11.6418  17.3930
 U3Z  H10  H   HCR6  0   0.276  -23.9015   -9.7937   9.3662
 U3Z  H11  H   HCR6  0   0.267  -23.4163   -8.4372  11.3375
 U3Z  H12  H   HCR6  0   0.260  -21.9813  -12.5437  15.3124
 U3Z  H13  H   HCR6  0   0.257  -22.4382  -14.6005  14.0422
 U3Z  H14  H   H     0   0.281  -24.5876  -16.7421  10.8119
 U3Z  H15  H   HCR6  0   0.257  -25.4151  -12.5164  11.7681
 U3Z  H16  H   HCR6  0   0.257  -24.9734  -10.4781  13.0590
 U3Z  H17  H   HCH2  0   0.282  -24.0325   -9.8506  15.6514
 U3Z  H18  H   HCH2  0   0.274  -22.3511  -10.3160  15.7768
 U3Z  H19  H   HCH3  0   0.237  -20.5975   -2.6124  13.8031
 U3Z  H20  H   HCH3  0   0.234  -20.0374   -2.7680  12.1414
 U3Z  H21  H   HCH3  0   0.241  -21.0262   -1.3870  12.6001
 U3Z  H22  H   HCH3  0   0.236  -22.6682   -1.9187  10.7567
 U3Z  H23  H   HCH3  0   0.232  -21.7702   -3.3612  10.2852
 U3Z  H24  H   HCH3  0   0.237  -23.4762   -3.4939  10.7091
 U3Z  H25  H   HOH1  0   0.448  -22.9634   -2.6688  14.1050
 U3Z  H26  H   HCR6  0   0.261  -20.2193   -4.8578  11.4205
 U3Z  H27  H   HCH2  0   0.212  -19.6487  -11.4894  15.3510
 U3Z  H28  H   HCH2  0   0.203  -18.3546  -11.3816  16.5402
 U3Z  H29  H   HCR6  0   0.268  -20.4746  -11.2993  12.5874
 U3Z  H30  H   HCR6  0   0.275  -20.9749  -12.6629  10.6223
 U3Z  C25  C   CH2   0  -0.153  -20.0251   -8.6994  15.0985
 U3Z  C09  C   CH2   0  -0.393  -23.1544  -10.1202  15.0621

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
 U3Z  CL1  C34  single    1.734  0.020  1.734
 U3Z  C34  C36  aromatic  1.386  0.020  1.386
 U3Z  C34  C33  aromatic  1.383  0.020  1.383
 U3Z  C36  C37  aromatic  1.384  0.020  1.384
 U3Z  C18  C16  single    1.527  0.020  1.527
 U3Z  C33  C32  aromatic  1.388  0.020  1.388
 U3Z  C37  C31  aromatic  1.391  0.020  1.391
 U3Z  C05  C04  triple    1.204  0.020  1.204
 U3Z  C04  C03  single    1.426  0.020  1.426
 U3Z  C20  C21  aromatic  1.388  0.020  1.388
 U3Z  C20  C15  aromatic  1.402  0.020  1.402
 U3Z  C32  C31  aromatic  1.388  0.020  1.388
 U3Z  C16  C15  single    1.527  0.020  1.527
 U3Z  C16  O19  single    1.413  0.020  1.413
 U3Z  C16  C17  single    1.530  0.020  1.530
 U3Z  C31  C23  single    1.524  0.020  1.524
 U3Z  C21  C22  aromatic  1.381  0.020  1.381
 U3Z  C06  C03  aromatic  1.399  0.020  1.399
 U3Z  C06  C07  aromatic  1.381  0.020  1.381
 U3Z  C15  C14  aromatic  1.391  0.020  1.391
 U3Z  C03  C02  aromatic  1.395  0.020  1.395
 U3Z  C22  C23  single    1.513  0.020  1.513
 U3Z  C22  C13  aromatic  1.376  0.020  1.376
 U3Z  C07  C08  aromatic  1.392  0.020  1.392
 U3Z  C14  C13  aromatic  1.384  0.020  1.384
 U3Z  C02  C01  aromatic  1.386  0.020  1.386
 U3Z  C23  O24  single    1.386  0.020  1.386
 U3Z  C23  N10  single    1.468  0.020  1.468
 U3Z  C13  C11  single    1.479  0.020  1.479
 U3Z  C08  C01  aromatic  1.389  0.020  1.389
 U3Z  C08  C09  single    1.505  0.020  1.505
 U3Z  O24  C25  single    1.420  0.020  1.420
 U3Z  N10  C11  single    1.364  0.020  1.364
 U3Z  N10  C09  single    1.447  0.020  1.447
 U3Z  C11  O12  double    1.215  0.020  1.215
 U3Z  C27  C26  single    1.499  0.020  1.499
 U3Z  C27  C28  single    1.498  0.020  1.498
 U3Z  C25  C26  single    1.503  0.020  1.503
 U3Z  C26  C29  single    1.505  0.020  1.505
 U3Z  C26  C28  single    1.499  0.020  1.499
 U3Z  C29  O30  single    1.413  0.020  1.413
 U3Z  C14  H1   single    0.929  0.020  1.085
 U3Z  C21  H2   single    0.929  0.020  1.085
 U3Z  C25  H3   single    0.939  0.020  1.096
 U3Z  C25  H4   single    0.939  0.020  1.096
 U3Z  C27  H5   single    0.939  0.020  1.096
 U3Z  C27  H6   single    0.939  0.020  1.096
 U3Z  C28  H7   single    0.939  0.020  1.096
 U3Z  C28  H8   single    0.939  0.020  1.096
 U3Z  O30  H9   single    0.832  0.020  0.971
 U3Z  C36  H10  single    0.929  0.020  1.085
 U3Z  C37  H11  single    0.929  0.020  1.085
 U3Z  C01  H12  single    0.929  0.020  1.085
 U3Z  C02  H13  single    0.929  0.020  1.085
 U3Z  C05  H14  single    0.913  0.020  1.066
 U3Z  C06  H15  single    0.929  0.020  1.085
 U3Z  C07  H16  single    0.929  0.020  1.085
 U3Z  C09  H17  single    0.939  0.020  1.096
 U3Z  C09  H18  single    0.939  0.020  1.096
 U3Z  C17  H19  single    0.939  0.020  1.096
 U3Z  C17  H20  single    0.939  0.020  1.096
 U3Z  C17  H21  single    0.939  0.020  1.096
 U3Z  C18  H22  single    0.939  0.020  1.096
 U3Z  C18  H23  single    0.939  0.020  1.096
 U3Z  C18  H24  single    0.939  0.020  1.096
 U3Z  O19  H25  single    0.832  0.020  0.971
 U3Z  C20  H26  single    0.929  0.020  1.085
 U3Z  C29  H27  single    0.939  0.020  1.096
 U3Z  C29  H28  single    0.939  0.020  1.096
 U3Z  C32  H29  single    0.929  0.020  1.085
 U3Z  C33  H30  single    0.929  0.020  1.085

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
 U3Z  O12  C11  N10  126.44  3.000
 U3Z  O12  C11  C13  127.25  3.000
 U3Z  N10  C11  C13  106.31  3.000
 U3Z  C22  C13  C14  122.25  3.000
 U3Z  C14  C13  C11  129.05  3.000
 U3Z  C22  C13  C11  108.69  3.000
 U3Z  H1   C14  C15  121.31  3.000
 U3Z  H1   C14  C13  120.23  3.000
 U3Z  C15  C14  C13  118.47  3.000
 U3Z  C20  C15  C16  120.14  3.000
 U3Z  C16  C15  C14  121.07  3.000
 U3Z  C20  C15  C14  118.77  3.000
 U3Z  O19  C16  C18  105.97  3.000
 U3Z  O19  C16  C17  109.76  3.000
 U3Z  C18  C16  C17  110.47  3.000
 U3Z  C17  C16  C15  110.61  3.000
 U3Z  O19  C16  C15  110.83  3.000
 U3Z  C18  C16  C15  109.10  3.000
 U3Z  H2   C21  C20  120.48  3.000
 U3Z  H2   C21  C22  121.67  3.000
 U3Z  C20  C21  C22  117.85  3.000
 U3Z  C23  C22  C21  129.48  3.000
 U3Z  C23  C22  C13  110.13  3.000
 U3Z  C21  C22  C13  120.38  3.000
 U3Z  O24  C23  N10  112.36  3.000
 U3Z  N10  C23  C31  110.93  3.000
 U3Z  O24  C23  C31  107.25  3.000
 U3Z  N10  C23  C22  101.17  3.000
 U3Z  O24  C23  C22  114.15  3.000
 U3Z  C31  C23  C22  110.99  3.000
 U3Z  C29  C26  C28  117.89  3.000
 U3Z  C28  C26  C27   59.97  3.000
 U3Z  C29  C26  C27  116.95  3.000
 U3Z  C28  C26  C25  116.63  3.000
 U3Z  C29  C26  C25  116.23  3.000
 U3Z  C27  C26  C25  117.43  3.000
 U3Z  H6   C27  H5   114.11  3.000
 U3Z  H6   C27  C28  118.18  3.000
 U3Z  H5   C27  C28  118.28  3.000
 U3Z  H6   C27  C26  117.74  3.000
 U3Z  H5   C27  C26  118.15  3.000
 U3Z  C28  C27  C26   60.03  3.000
 U3Z  H8   C28  H7   114.08  3.000
 U3Z  H8   C28  C27  118.25  3.000
 U3Z  H7   C28  C27  118.23  3.000
 U3Z  H8   C28  C26  118.43  3.000
 U3Z  H7   C28  C26  117.52  3.000
 U3Z  C27  C28  C26   60.00  3.000
 U3Z  H9   O30  C29  108.23  3.000
 U3Z  C32  C31  C37  118.88  3.000
 U3Z  C32  C31  C23  121.86  3.000
 U3Z  C37  C31  C23  119.24  3.000
 U3Z  H10  C36  C34  120.77  3.000
 U3Z  H10  C36  C37  120.26  3.000
 U3Z  C34  C36  C37  118.97  3.000
 U3Z  H11  C37  C36  118.25  3.000
 U3Z  H11  C37  C31  120.63  3.000
 U3Z  C36  C37  C31  121.12  3.000
 U3Z  H12  C01  C08  119.64  3.000
 U3Z  H12  C01  C02  119.47  3.000
 U3Z  C08  C01  C02  120.88  3.000
 U3Z  H13  C02  C03  119.92  3.000
 U3Z  H13  C02  C01  120.02  3.000
 U3Z  C03  C02  C01  120.06  3.000
 U3Z  C06  C03  C04  120.28  3.000
 U3Z  C06  C03  C02  119.12  3.000
 U3Z  C04  C03  C02  120.60  3.000
 U3Z  C05  C04  C03  180.00  3.000
 U3Z  H14  C05  C04  180.00  3.000
 U3Z  H15  C06  C07  120.02  3.000
 U3Z  H15  C06  C03  119.70  3.000
 U3Z  C07  C06  C03  120.28  3.000
 U3Z  H16  C07  C08  119.90  3.000
 U3Z  H16  C07  C06  119.36  3.000
 U3Z  C08  C07  C06  120.73  3.000
 U3Z  C09  C08  C07  120.97  3.000
 U3Z  C09  C08  C01  120.12  3.000
 U3Z  C07  C08  C01  118.90  3.000
 U3Z  C09  N10  C23  122.76  3.000
 U3Z  C09  N10  C11  122.72  3.000
 U3Z  C23  N10  C11  113.65  3.000
 U3Z  H21  C17  H20  107.60  3.000
 U3Z  H21  C17  H19  108.33  3.000
 U3Z  H20  C17  H19  107.60  3.000
 U3Z  H21  C17  C16  109.88  3.000
 U3Z  H20  C17  C16  112.18  3.000
 U3Z  H19  C17  C16  111.10  3.000
 U3Z  H24  C18  H23  107.91  3.000
 U3Z  H24  C18  H22  108.49  3.000
 U3Z  H23  C18  H22  107.95  3.000
 U3Z  H24  C18  C16  110.96  3.000
 U3Z  H23  C18  C16  110.96  3.000
 U3Z  H22  C18  C16  110.46  3.000
 U3Z  H25  O19  C16  108.72  3.000
 U3Z  H26  C20  C21  118.11  3.000
 U3Z  H26  C20  C15  119.61  3.000
 U3Z  C21  C20  C15  122.28  3.000
 U3Z  C25  O24  C23  117.76  3.000
 U3Z  H28  C29  H27  106.70  3.000
 U3Z  H28  C29  O30  111.22  3.000
 U3Z  H27  C29  O30  111.12  3.000
 U3Z  H28  C29  C26  108.81  3.000
 U3Z  H27  C29  C26  109.73  3.000
 U3Z  O30  C29  C26  109.20  3.000
 U3Z  H29  C32  C33  118.44  3.000
 U3Z  H29  C32  C31  120.86  3.000
 U3Z  C33  C32  C31  120.69  3.000
 U3Z  H30  C33  C34  120.60  3.000
 U3Z  H30  C33  C32  120.04  3.000
 U3Z  C34  C33  C32  119.36  3.000
 U3Z  CL1  C34  C33  119.52  3.000
 U3Z  C33  C34  C36  120.97  3.000
 U3Z  CL1  C34  C36  119.50  3.000
 U3Z  H4   C25  H3   107.33  3.000
 U3Z  H4   C25  O24  111.05  3.000
 U3Z  H3   C25  O24  110.59  3.000
 U3Z  H4   C25  C26  110.39  3.000
 U3Z  H3   C25  C26  109.91  3.000
 U3Z  O24  C25  C26  107.60  3.000
 U3Z  H18  C09  H17  106.41  3.000
 U3Z  H18  C09  N10  110.08  3.000
 U3Z  H17  C09  N10  106.50  3.000
 U3Z  H18  C09  C08  109.54  3.000
 U3Z  H17  C09  C08  109.49  3.000
 U3Z  N10  C09  C08  114.47  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
 U3Z  CONST_01  C20  C21  C22  C13     0.00   0.0  0
 U3Z  CONST_02  C20  C15  C14  C13     0.00   0.0  0
 U3Z  CONST_03  C21  C20  C15  C14     0.00   0.0  0
 U3Z  CONST_04  C21  C22  C13  C14     0.00   0.0  0
 U3Z  CONST_05  C22  C21  C20  C15     0.00   0.0  0
 U3Z  CONST_06  C22  C13  C14  C15     0.00   0.0  0
 U3Z  CONST_07  C34  C36  C37  C31     0.00   0.0  0
 U3Z  CONST_08  C34  C33  C32  C31     0.00   0.0  0
 U3Z  CONST_09  C32  C33  C34  C36     0.00   0.0  0
 U3Z  CONST_10  C32  C31  C37  C36     0.00   0.0  0
 U3Z  CONST_11  C33  C34  C36  C37     0.00   0.0  0
 U3Z  CONST_12  C33  C32  C31  C37     0.00   0.0  0
 U3Z  CONST_13  C06  C03  C02  C01     0.00   0.0  0
 U3Z  CONST_14  C06  C07  C08  C01     0.00   0.0  0
 U3Z  CONST_15  C07  C06  C03  C02     0.00   0.0  0
 U3Z  CONST_16  C07  C08  C01  C02     0.00   0.0  0
 U3Z  CONST_17  C08  C07  C06  C03     0.00   0.0  0
 U3Z  CONST_18  C08  C01  C02  C03     0.00   0.0  0
 U3Z  CONST_19  C36  C37  C31  C23   180.00   0.0  0
 U3Z  CONST_20  C33  C32  C31  C23   180.00   0.0  0
 U3Z  CONST_21  C23  N10  C11  C13     0.00   0.0  0
 U3Z  CONST_22  C16  C15  C14  C13   180.00   0.0  0
 U3Z  CONST_23  C21  C20  C15  C16   180.00   0.0  0
 U3Z  CONST_24  CL1  C34  C36  C37   180.00   0.0  0
 U3Z  CONST_25  C04  C03  C02  C01   180.00   0.0  0
 U3Z  CONST_26  C09  C08  C01  C02   180.00   0.0  0
 U3Z  CONST_27  C07  C06  C03  C04   180.00   0.0  0
 U3Z  CONST_28  C09  C08  C07  C06   180.00   0.0  0
 U3Z  CONST_29  CL1  C34  C33  C32   180.00   0.0  0
 U3Z  CONST_30  C09  N10  C11  C13   180.00   0.0  0
 U3Z  CONST_31  O12  C11  N10  C23   180.00   0.0  0
 U3Z  CONST_32  H1   C14  C13  C11     0.00   0.0  0
 U3Z  CONST_33  H2   C21  C22  C13   180.00   0.0  0
 U3Z  CONST_34  H26  C20  C15  C14   180.00   0.0  0
 U3Z  CONST_35  H11  C37  C31  C23     0.00   0.0  0
 U3Z  CONST_36  H29  C32  C31  C23     0.00   0.0  0
 U3Z  CONST_37  H10  C36  C37  C31   180.00   0.0  0
 U3Z  CONST_38  H30  C33  C32  C31   180.00   0.0  0
 U3Z  CONST_39  H16  C07  C08  C01   180.00   0.0  0
 U3Z  CONST_40  H15  C06  C03  C02   180.00   0.0  0
 U3Z  CONST_41  H12  C01  C02  C03   180.00   0.0  0
 U3Z  CONST_42  H13  C02  C03  C06   180.00   0.0  0
 U3Z  CONST_43  O12  C11  N10  C09     0.00   0.0  0
 U3Z  Var_01    C08  C09  N10  C11   130.01  30.0  3
 U3Z  Var_02    C28  C27  C26  C25   106.46  30.0  1
 U3Z  Var_03    N10  C09  C08  C01   125.85  30.0  2
 U3Z  Var_04    H7   C28  C27  C26   107.19  30.0  1
 U3Z  Var_05    C18  C16  C15  C14  -111.37  30.0  1
 U3Z  Var_06    C26  C25  O24  C23   172.20  30.0  3
 U3Z  Var_07    O24  C25  C26  C27    83.75  30.0  3
 U3Z  Var_08    O30  C29  C26  C27   153.44  30.0  3
 U3Z  Var_09    H22  C18  C16  C15  -179.42  30.0  3
 U3Z  Var_10    H19  C17  C16  C15   -59.24  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
 U3Z  chir_01  C23  C22  C31  N10  positiv
 U3Z  chir_02  C26  C25  C29  C28  both

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
 U3Z  plan-1  C01  0.020
 U3Z  plan-1  C02  0.020
 U3Z  plan-1  C03  0.020
 U3Z  plan-1  C04  0.020
 U3Z  plan-1  C05  0.020
 U3Z  plan-1  C06  0.020
 U3Z  plan-1  C07  0.020
 U3Z  plan-1  C08  0.020
 U3Z  plan-1  H12  0.020
 U3Z  plan-1  H13  0.020
 U3Z  plan-1  H15  0.020
 U3Z  plan-1  H16  0.020
 U3Z  plan-1  C09  0.020
 U3Z  plan-2  C23  0.020
 U3Z  plan-2  C31  0.020
 U3Z  plan-2  C36  0.020
 U3Z  plan-2  C37  0.020
 U3Z  plan-2  C32  0.020
 U3Z  plan-2  C33  0.020
 U3Z  plan-2  C34  0.020
 U3Z  plan-2  CL1  0.020
 U3Z  plan-2  H10  0.020
 U3Z  plan-2  H11  0.020
 U3Z  plan-2  H29  0.020
 U3Z  plan-2  H30  0.020
 U3Z  plan-3  C11  0.020
 U3Z  plan-3  C13  0.020
 U3Z  plan-3  C14  0.020
 U3Z  plan-3  C15  0.020
 U3Z  plan-3  C16  0.020
 U3Z  plan-3  C21  0.020
 U3Z  plan-3  C22  0.020
 U3Z  plan-3  C23  0.020
 U3Z  plan-3  N10  0.020
 U3Z  plan-3  O12  0.020
 U3Z  plan-3  C20  0.020
 U3Z  plan-3  H1   0.020
 U3Z  plan-3  H2   0.020
 U3Z  plan-3  H26  0.020
 U3Z  plan-3  C09  0.020

