# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 13:08:00 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{S},9~{S},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4N[C@H]5C[C@H](OC[C@H]5O)c4c3
#
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
 JUZ  JUZ  1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{S},9~{S},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea  ligand  67  35  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JUZ
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
 JUZ  C1   C  CH2   0  -0.362    1.9280  -2.0299   0.2519
 JUZ  C3   C  C     0   0.744   -0.3630  -2.0781   1.0753
 JUZ  O4   O  O     0  -0.553   -0.4547  -3.2875   0.8830
 JUZ  C9   C  CR15  0  -0.119    5.2352  -0.4964  -0.8247
 JUZ  C10  C  CH2   0  -0.287    4.5286  -2.8190  -0.7067
 JUZ  C11  C  CH2   0  -0.470    5.6400  -2.6961  -1.7390
 JUZ  C12  C  CH2   0  -0.462    6.3610  -1.4238  -1.3153
 JUZ  C13  C  CR6   0   0.170    5.6846   0.3959   0.3084
 JUZ  C14  C  CR6   0  -0.171    6.2467   1.6556   0.0557
 JUZ  C15  C  CR16  0  -0.254    6.6982   2.4375   1.1185
 JUZ  C16  C  CR16  0  -0.256    6.6023   1.9779   2.4232
 JUZ  C20  C  CH3   0  -0.793    6.9968   3.8677  -1.5047
 JUZ  C21  C  CR6   0   0.069   -3.7869  -0.9242   1.5815
 JUZ  C22  C  CR16  0  -0.306   -4.5132  -0.2419   2.5525
 JUZ  C24  C  CR66  0   0.336   -5.8459   0.8702   0.8701
 JUZ  C30  C  CR16  0  -0.071   -5.5089   0.3684  -1.5652
 JUZ  C32  C  CH1   0   0.053   -8.2982   0.9020  -1.2758
 JUZ  C34  C  CH2   0  -0.336   -2.6633  -1.8553   1.9479
 JUZ  C35  C  CH2   0  -0.223   -7.7000  -0.5056  -1.2778
 JUZ  N2   N  NH1   0  -0.697    0.7857  -1.3947   0.8382
 JUZ  N5   N  NH1   0  -0.674   -1.3881  -1.3141   1.5342
 JUZ  C6   C  C     0   0.528    2.9684  -0.9732  -0.0809
 JUZ  N7   N  NR5   0  -0.491    4.1754  -1.4269  -0.4464
 JUZ  O8   O  O     0  -0.488    2.7113   0.2213  -0.0097
 JUZ  C17  C  CR16  0  -0.257    6.0628   0.7271   2.6794
 JUZ  C18  C  CR16  0  -0.301    5.6130  -0.0496   1.6223
 JUZ  S19  S  S2    0   0.021    6.3725   2.1833  -1.6271
 JUZ  C23  C  CR16  0  -0.342   -5.5241   0.6410   2.2131
 JUZ  C25  C  CR66  0   0.077   -5.1290   0.1744  -0.1215
 JUZ  C26  C  CR16  0  -0.366   -4.1177  -0.6961   0.2494
 JUZ  N27  N  NR16  0  -0.678   -6.8149   1.7747   0.5229
 JUZ  C28  C  CR16  0  -0.167   -7.2493   1.9313  -0.8469
 JUZ  C29  C  C     0  -0.473   -6.0435   1.7778  -1.7626
 JUZ  O31  O  O2    0  -0.482   -6.4840  -0.5792  -1.9904
 JUZ  O33  O  OH1   0  -0.668   -9.3899   0.9843  -0.3916
 JUZ  H1   H  HCH2  0   0.267    2.3647  -2.7742   0.9247
 JUZ  H2   H  HCH2  0   0.270    1.6665  -2.5634  -0.6702
 JUZ  H3   H  HCR5  0   0.265    4.8719   0.1185  -1.6551
 JUZ  H4   H  HCH2  0   0.265    3.6769  -3.3840  -1.0830
 JUZ  H5   H  HCH2  0   0.249    4.8827  -3.3082   0.2058
 JUZ  H6   H  HCH2  0   0.258    6.2907  -3.5691  -1.7501
 JUZ  H7   H  HCH2  0   0.245    5.2095  -2.5834  -2.7360
 JUZ  H8   H  HCH2  0   0.261    6.9363  -0.9633  -2.1170
 JUZ  H9   H  HCH2  0   0.246    7.0505  -1.6346  -0.4952
 JUZ  H10  H  HCR6  0   0.265    7.1305   3.4124   0.9415
 JUZ  H11  H  HCR6  0   0.257    6.9546   2.6015   3.2347
 JUZ  H12  H  HCH3  0   0.296    7.0604   4.2320  -2.5283
 JUZ  H13  H  HCH3  0   0.276    6.3177   4.5102  -0.9474
 JUZ  H14  H  HCH3  0   0.275    7.9910   3.9019  -1.0638
 JUZ  H15  H  HCR6  0   0.246   -4.2814  -0.3956   3.6005
 JUZ  H16  H  HCR6  0   0.258   -4.6404   0.1915  -2.2033
 JUZ  H17  H  HCH1  0   0.211   -8.5996   1.1607  -2.3017
 JUZ  H18  H  HCH2  0   0.239   -2.6808  -2.0433   3.0269
 JUZ  H19  H  HCH2  0   0.253   -2.7945  -2.8210   1.4603
 JUZ  H20  H  HCH2  0   0.210   -7.5811  -0.8481  -0.2408
 JUZ  H21  H  HCH2  0   0.245   -8.3864  -1.2015  -1.7667
 JUZ  H22  H  HNH1  0   0.391    0.8003  -0.3869   0.8702
 JUZ  H23  H  HNH1  0   0.389   -1.2036  -0.3566   1.7877
 JUZ  H24  H  HCR6  0   0.254    5.9883   0.3570   3.6934
 JUZ  H25  H  HCR6  0   0.247    5.1887  -1.0247   1.8299
 JUZ  H26  H  HCR6  0   0.252   -6.0671   1.1653   2.9907
 JUZ  H27  H  HCR6  0   0.241   -3.5708  -1.2163  -0.5315
 JUZ  H28  H  HNR6  0   0.380   -7.4755   2.0279   1.2388
 JUZ  H29  H  HCR6  0   0.266   -7.6773   2.9318  -0.9478
 JUZ  H30  H  H     0   0.258   -5.2755   2.5164  -1.5221
 JUZ  H31  H  H     0   0.258   -6.3363   1.9354  -2.8023
 JUZ  H32  H  HOH1  0   0.454  -10.0931   0.4137  -0.7169

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
 JUZ  C20  S19  single    1.801  0.020  1.801
 JUZ  S19  C14  single    1.768  0.020  1.768
 JUZ  O4   C3   double    1.228  0.020  1.228
 JUZ  C34  N5   single    1.446  0.020  1.446
 JUZ  C34  C21  single    1.505  0.020  1.505
 JUZ  C14  C15  aromatic  1.395  0.020  1.395
 JUZ  C14  C13  aromatic  1.402  0.020  1.402
 JUZ  C3   N5   single    1.358  0.020  1.358
 JUZ  C3   N2   single    1.357  0.020  1.357
 JUZ  C15  C16  aromatic  1.387  0.020  1.387
 JUZ  C12  C9   single    1.539  0.020  1.539
 JUZ  C12  C11  single    1.523  0.020  1.523
 JUZ  C9   C13  single    1.511  0.020  1.511
 JUZ  C9   N7   single    1.460  0.020  1.460
 JUZ  C1   N2   single    1.433  0.020  1.433
 JUZ  C1   C6   single    1.520  0.020  1.520
 JUZ  C13  C18  aromatic  1.389  0.020  1.389
 JUZ  C21  C26  aromatic  1.391  0.020  1.391
 JUZ  C21  C22  aromatic  1.391  0.020  1.391
 JUZ  C26  C25  aromatic  1.385  0.020  1.385
 JUZ  N7   C6   single    1.340  0.020  1.340
 JUZ  N7   C10  single    1.460  0.020  1.460
 JUZ  C16  C17  aromatic  1.386  0.020  1.386
 JUZ  O31  C35  single    1.411  0.020  1.411
 JUZ  O31  C30  single    1.425  0.020  1.425
 JUZ  C6   O8   double    1.224  0.020  1.224
 JUZ  C22  C23  aromatic  1.384  0.020  1.384
 JUZ  C11  C10  single    1.522  0.020  1.522
 JUZ  C35  C32  single    1.529  0.020  1.529
 JUZ  C25  C30  single    1.505  0.020  1.505
 JUZ  C25  C24  aromatic  1.408  0.020  1.408
 JUZ  C18  C17  aromatic  1.387  0.020  1.387
 JUZ  C30  C29  single    1.520  0.020  1.520
 JUZ  C23  C24  aromatic  1.400  0.020  1.400
 JUZ  C24  N27  single    1.370  0.020  1.370
 JUZ  C32  O33  single    1.407  0.020  1.407
 JUZ  C32  C28  single    1.531  0.020  1.531
 JUZ  C29  C28  single    1.522  0.020  1.522
 JUZ  N27  C28  single    1.445  0.020  1.445
 JUZ  C1   H1   single    0.970  0.020  1.090
 JUZ  C1   H2   single    0.970  0.020  1.090
 JUZ  C9   H3   single    0.970  0.020  1.090
 JUZ  C10  H4   single    0.970  0.020  1.090
 JUZ  C10  H5   single    0.970  0.020  1.090
 JUZ  C11  H6   single    0.970  0.020  1.090
 JUZ  C11  H7   single    0.970  0.020  1.090
 JUZ  C12  H8   single    0.970  0.020  1.090
 JUZ  C12  H9   single    0.970  0.020  1.090
 JUZ  C15  H10  single    0.930  0.020  1.080
 JUZ  C16  H11  single    0.930  0.020  1.080
 JUZ  C20  H12  single    0.970  0.020  1.090
 JUZ  C20  H13  single    0.970  0.020  1.090
 JUZ  C20  H14  single    0.970  0.020  1.090
 JUZ  C22  H15  single    0.930  0.020  1.080
 JUZ  C30  H16  single    0.970  0.020  1.090
 JUZ  C32  H17  single    0.970  0.020  1.090
 JUZ  C34  H18  single    0.970  0.020  1.090
 JUZ  C34  H19  single    0.970  0.020  1.090
 JUZ  C35  H20  single    0.970  0.020  1.090
 JUZ  C35  H21  single    0.970  0.020  1.090
 JUZ  N2   H22  single    0.860  0.020  1.020
 JUZ  N5   H23  single    0.860  0.020  1.020
 JUZ  C17  H24  single    0.930  0.020  1.080
 JUZ  C18  H25  single    0.930  0.020  1.080
 JUZ  C23  H26  single    0.930  0.020  1.080
 JUZ  C26  H27  single    0.930  0.020  1.080
 JUZ  N27  H28  single    0.890  0.020  1.040
 JUZ  C28  H29  single    0.970  0.020  1.090
 JUZ  C29  H30  single    0.970  0.020  1.090
 JUZ  C29  H31  single    0.970  0.020  1.090
 JUZ  O33  H32  single    0.850  0.020  0.980

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
 JUZ  H2   C1   H1   106.33  3.000
 JUZ  H2   C1   C6   108.50  3.000
 JUZ  H1   C1   C6   109.54  3.000
 JUZ  H2   C1   N2   111.69  3.000
 JUZ  H1   C1   N2   111.61  3.000
 JUZ  C6   C1   N2   109.10  3.000
 JUZ  N5   C3   N2   114.49  3.000
 JUZ  N2   C3   O4   122.11  3.000
 JUZ  N5   C3   O4   123.40  3.000
 JUZ  H3   C9   N7   108.27  3.000
 JUZ  H3   C9   C13  109.62  3.000
 JUZ  N7   C9   C13  113.45  3.000
 JUZ  H3   C9   C12  109.83  3.000
 JUZ  N7   C9   C12  103.27  3.000
 JUZ  C13  C9   C12  112.17  3.000
 JUZ  H5   C10  H4   108.01  3.000
 JUZ  H5   C10  N7   110.86  3.000
 JUZ  H4   C10  N7   111.54  3.000
 JUZ  H5   C10  C11  111.44  3.000
 JUZ  H4   C10  C11  112.25  3.000
 JUZ  N7   C10  C11  102.75  3.000
 JUZ  H7   C11  H6   108.01  3.000
 JUZ  H7   C11  C12  110.77  3.000
 JUZ  H6   C11  C12  112.95  3.000
 JUZ  H7   C11  C10  109.86  3.000
 JUZ  H6   C11  C10  112.24  3.000
 JUZ  C12  C11  C10  102.98  3.000
 JUZ  H9   C12  H8   107.51  3.000
 JUZ  H9   C12  C11  110.28  3.000
 JUZ  H8   C12  C11  113.50  3.000
 JUZ  H9   C12  C9   109.81  3.000
 JUZ  H8   C12  C9   111.49  3.000
 JUZ  C11  C12  C9   104.24  3.000
 JUZ  C18  C13  C14  118.62  3.000
 JUZ  C18  C13  C9   120.31  3.000
 JUZ  C14  C13  C9   120.98  3.000
 JUZ  S19  C14  C15  122.34  3.000
 JUZ  C15  C14  C13  119.75  3.000
 JUZ  S19  C14  C13  117.91  3.000
 JUZ  H10  C15  C16  118.73  3.000
 JUZ  H10  C15  C14  120.69  3.000
 JUZ  C16  C15  C14  120.58  3.000
 JUZ  H11  C16  C17  120.54  3.000
 JUZ  H11  C16  C15  119.46  3.000
 JUZ  C17  C16  C15  120.00  3.000
 JUZ  H14  C20  H13  110.12  3.000
 JUZ  H14  C20  H12  108.50  3.000
 JUZ  H13  C20  H12  108.69  3.000
 JUZ  H14  C20  S19  111.95  3.000
 JUZ  H13  C20  S19  111.75  3.000
 JUZ  H12  C20  S19  105.63  3.000
 JUZ  C26  C21  C34  120.80  3.000
 JUZ  C26  C21  C22  117.63  3.000
 JUZ  C34  C21  C22  121.56  3.000
 JUZ  H15  C22  C23  118.91  3.000
 JUZ  H15  C22  C21  119.56  3.000
 JUZ  C23  C22  C21  121.52  3.000
 JUZ  N27  C24  C25  120.53  3.000
 JUZ  N27  C24  C23  120.91  3.000
 JUZ  C25  C24  C23  118.54  3.000
 JUZ  H16  C30  O31  105.20  3.000
 JUZ  H16  C30  C29  110.73  3.000
 JUZ  O31  C30  C29  109.71  3.000
 JUZ  H16  C30  C25  109.80  3.000
 JUZ  C29  C30  C25  109.44  3.000
 JUZ  O31  C30  C25  111.92  3.000
 JUZ  H17  C32  O33  111.07  3.000
 JUZ  H17  C32  C28  106.92  3.000
 JUZ  O33  C32  C28  108.43  3.000
 JUZ  H17  C32  C35  108.81  3.000
 JUZ  C28  C32  C35  110.56  3.000
 JUZ  O33  C32  C35  110.98  3.000
 JUZ  H19  C34  H18  106.66  3.000
 JUZ  H19  C34  N5   108.05  3.000
 JUZ  H18  C34  N5   111.11  3.000
 JUZ  H19  C34  C21  110.46  3.000
 JUZ  H18  C34  C21  109.52  3.000
 JUZ  N5   C34  C21  110.94  3.000
 JUZ  H21  C35  H20  106.96  3.000
 JUZ  H21  C35  O31  106.38  3.000
 JUZ  H20  C35  O31  111.54  3.000
 JUZ  H21  C35  C32  109.93  3.000
 JUZ  H20  C35  C32  109.15  3.000
 JUZ  O31  C35  C32  112.69  3.000
 JUZ  H22  N2   C3   120.65  3.000
 JUZ  H22  N2   C1   116.39  3.000
 JUZ  C3   N2   C1   121.54  3.000
 JUZ  H23  N5   C34  116.44  3.000
 JUZ  H23  N5   C3   118.78  3.000
 JUZ  C34  N5   C3   123.49  3.000
 JUZ  O8   C6   N7   122.37  3.000
 JUZ  O8   C6   C1   121.47  3.000
 JUZ  N7   C6   C1   116.16  3.000
 JUZ  C6   N7   C10  126.12  3.000
 JUZ  C10  N7   C9   112.70  3.000
 JUZ  C6   N7   C9   120.57  3.000
 JUZ  H24  C17  C18  120.04  3.000
 JUZ  H24  C17  C16  120.57  3.000
 JUZ  C18  C17  C16  119.39  3.000
 JUZ  H25  C18  C17  119.02  3.000
 JUZ  H25  C18  C13  119.34  3.000
 JUZ  C17  C18  C13  121.65  3.000
 JUZ  C20  S19  C14  103.84  3.000
 JUZ  H26  C23  C24  119.60  3.000
 JUZ  H26  C23  C22  119.90  3.000
 JUZ  C24  C23  C22  120.50  3.000
 JUZ  C26  C25  C30  121.47  3.000
 JUZ  C30  C25  C24  118.90  3.000
 JUZ  C26  C25  C24  119.60  3.000
 JUZ  H27  C26  C25  118.44  3.000
 JUZ  H27  C26  C21  119.35  3.000
 JUZ  C25  C26  C21  122.21  3.000
 JUZ  H28  N27  C28  116.71  3.000
 JUZ  H28  N27  C24  116.74  3.000
 JUZ  C28  N27  C24  121.61  3.000
 JUZ  H29  C28  C29  110.31  3.000
 JUZ  H29  C28  N27  107.72  3.000
 JUZ  C29  C28  N27  108.73  3.000
 JUZ  H29  C28  C32  108.74  3.000
 JUZ  N27  C28  C32  113.49  3.000
 JUZ  C29  C28  C32  107.84  3.000
 JUZ  H31  C29  H30  107.50  3.000
 JUZ  H31  C29  C28  110.24  3.000
 JUZ  H30  C29  C28  110.88  3.000
 JUZ  H31  C29  C30  110.60  3.000
 JUZ  H30  C29  C30  110.55  3.000
 JUZ  C28  C29  C30  107.10  3.000
 JUZ  C35  O31  C30  113.84  3.000
 JUZ  H32  O33  C32  108.66  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
 JUZ  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 JUZ  CONST_02  C16  C17  C18  C13     0.00   0.0  0
 JUZ  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 JUZ  CONST_04  C17  C18  C13  C14     0.00   0.0  0
 JUZ  CONST_05  C18  C13  C14  C15     0.00   0.0  0
 JUZ  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 JUZ  CONST_07  C24  C25  C26  C21     0.00   0.0  0
 JUZ  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 JUZ  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 JUZ  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 JUZ  CONST_11  C26  C21  C22  C23     0.00   0.0  0
 JUZ  CONST_12  C26  C25  C24  C23     0.00   0.0  0
 JUZ  CONST_13  C15  C14  C13  C9    180.00   0.0  0
 JUZ  CONST_14  C17  C18  C13  C9    180.00   0.0  0
 JUZ  CONST_15  S19  C14  C13  C9      0.00   0.0  0
 JUZ  CONST_16  S19  C14  C15  C16   180.00   0.0  0
 JUZ  CONST_17  C25  C26  C21  C34   180.00   0.0  0
 JUZ  CONST_18  C23  C22  C21  C34   180.00   0.0  0
 JUZ  CONST_19  S19  C14  C13  C18   180.00   0.0  0
 JUZ  CONST_20  H25  C18  C13  C9      0.00   0.0  0
 JUZ  CONST_21  H10  C15  C14  C13   180.00   0.0  0
 JUZ  CONST_22  H24  C17  C18  C13   180.00   0.0  0
 JUZ  CONST_23  H11  C16  C15  C14   180.00   0.0  0
 JUZ  CONST_24  H26  C23  C22  C21   180.00   0.0  0
 JUZ  CONST_25  H27  C26  C21  C22   180.00   0.0  0
 JUZ  CONST_26  H15  C22  C23  C24   180.00   0.0  0
 JUZ  CONST_27  C9   N7   C6   C1    180.00   0.0  0
 JUZ  CONST_28  C10  N7   C6   C1      0.00   0.0  0
 JUZ  CONST_29  O8   C6   N7   C9      0.00   0.0  0
 JUZ  CONST_30  O8   C6   N7   C10   180.00   0.0  0
 JUZ  CONST_31  O4   C3   N2   C1      0.00   0.0  0
 JUZ  CONST_32  C34  N5   C3   O4      0.00   0.0  0
 JUZ  CONST_33  N5   C3   N2   C1    180.00   0.0  0
 JUZ  CONST_34  N2   C3   N5   C34   180.00   0.0  0
 JUZ  CONST_35  H23  N5   C3   O4    180.00   0.0  0
 JUZ  CONST_36  H22  N2   C3   O4    180.00   0.0  0
 JUZ  Var_01    C10  C11  C12  C9    -36.73  30.0  1
 JUZ  Var_02    C11  C10  N7   C9    -20.57  30.0  1
 JUZ  Var_03    N7   C10  C11  C12    34.68  30.0  1
 JUZ  Var_04    C32  C35  O31  C30    53.60  30.0  3
 JUZ  Var_05    C28  N27  C24  C23  -173.98  30.0  1
 JUZ  Var_06    N5   C34  C21  C22  -111.33  30.0  1
 JUZ  Var_07    C21  C34  N5   C3   -144.26  30.0  1
 JUZ  Var_08    N7   C6   C1   N2    170.12  30.0  3
 JUZ  Var_09    H12  C20  S19  C14  -178.52  30.0  3
 JUZ  Var_10    C6   C1   N2   C3    171.43  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
 JUZ  chir_01  C9   C12  C13  N7   positiv
 JUZ  chir_02  C30  O31  C25  C29  positiv
 JUZ  chir_03  C32  O33  C28  C35  negativ
 JUZ  chir_04  C28  N27  C29  C32  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
 JUZ  plan-1  C9   0.020
 JUZ  plan-1  C13  0.020
 JUZ  plan-1  C14  0.020
 JUZ  plan-1  C15  0.020
 JUZ  plan-1  C16  0.020
 JUZ  plan-1  C17  0.020
 JUZ  plan-1  C18  0.020
 JUZ  plan-1  S19  0.020
 JUZ  plan-1  H10  0.020
 JUZ  plan-1  H11  0.020
 JUZ  plan-1  H24  0.020
 JUZ  plan-1  H25  0.020
 JUZ  plan-2  C21  0.020
 JUZ  plan-2  C22  0.020
 JUZ  plan-2  C24  0.020
 JUZ  plan-2  C30  0.020
 JUZ  plan-2  C34  0.020
 JUZ  plan-2  C23  0.020
 JUZ  plan-2  C25  0.020
 JUZ  plan-2  C26  0.020
 JUZ  plan-2  N27  0.020
 JUZ  plan-2  H15  0.020
 JUZ  plan-2  H26  0.020
 JUZ  plan-2  H27  0.020
 JUZ  plan-3  C1   0.020
 JUZ  plan-3  C3   0.020
 JUZ  plan-3  O4   0.020
 JUZ  plan-3  C34  0.020
 JUZ  plan-3  N2   0.020
 JUZ  plan-3  N5   0.020
 JUZ  plan-3  H22  0.020
 JUZ  plan-3  H23  0.020
 JUZ  plan-4  C1   0.020
 JUZ  plan-4  C9   0.020
 JUZ  plan-4  C10  0.020
 JUZ  plan-4  C6   0.020
 JUZ  plan-4  N7   0.020
 JUZ  plan-4  O8   0.020

