# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 19:56:20 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4ccccc4)cc1
#
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
 4CZ  4CZ  2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide  ligand  68  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 PERFECT
;

data_comp_4CZ
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
 4CZ  N1   N  NH1   0  -0.700   0.7197   1.8133  -0.2445
 4CZ  C4   C  CR16  0  -0.218   6.2699   0.2224  -0.9491
 4CZ  C5   C  CR16  0  -0.281   5.0859   0.9329  -1.0573
 4CZ  C6   C  CR6   0   0.157   4.4012   1.3540   0.0785
 4CZ  C7   C  CH2   0  -0.705   3.1126   2.1065  -0.0525
 4CZ  C8   C  C     0   0.588   1.9246   1.1780  -0.1330
 4CZ  C10  C  CR5   0   0.376  -2.6641   1.0221  -0.5347
 4CZ  C13  C  CR6   0  -0.113  -4.5035  -1.5240  -1.2219
 4CZ  C15  C  CR16  0  -0.248  -5.9711  -0.7245  -2.9691
 4CZ  C17  C  CR16  0  -0.309  -6.7955  -2.2081  -1.2707
 4CZ  C20  C  CH1   0  -0.247  -5.3165  -2.2859   1.8839
 4CZ  C21  C  CH3   0  -0.664  -6.6088  -1.5172   2.1324
 4CZ  C22  C  CH3   0  -0.651  -4.9986  -3.2013   3.0603
 4CZ  C24  C  CR16  0  -0.282  -5.0405   1.2397   0.1997
 4CZ  C26  C  CR16  0  -0.254  -6.4967   2.8482  -0.8368
 4CZ  C28  C  CR16  0  -0.279  -4.1987   2.6858  -1.5261
 4CZ  C18  C  CR6   0   0.143  -5.5452  -2.2805  -0.6617
 4CZ  C16  C  CR16  0  -0.236  -7.0149  -1.4431  -2.4071
 4CZ  C14  C  CR16  0  -0.253  -4.7244  -0.7650  -2.3698
 4CZ  C11  C  CR5   0  -0.419  -2.3604  -0.3207  -0.5259
 4CZ  S2   S  S2    0   0.280  -0.6427  -0.5365  -0.3419
 4CZ  C23  C  CR6   0   0.011  -3.9916   1.6486  -0.6184
 4CZ  C27  C  CR16  0  -0.241  -5.4481   3.2747  -1.6417
 4CZ  C25  C  CR16  0  -0.237  -6.2867   1.8362   0.0899
 4CZ  N2   N  N     0  -0.435  -1.5889   1.8491  -0.4470
 4CZ  C9   C  CR5   0   0.320  -0.4815   1.1728  -0.3459
 4CZ  O3   O  O     0  -0.428   1.9952  -0.0317  -0.1094
 4CZ  C29  C  CR16  0  -0.283   4.9169   1.0499   1.3341
 4CZ  C30  C  CR16  0  -0.218   6.1008   0.3413   1.4611
 4CZ  C3   C  CR6   0  -0.189   6.7677  -0.0657   0.3142
 4CZ  S1   S  S     0   1.208   8.2939  -0.9545   0.4668
 4CZ  O1   O  OS    0  -0.671   8.3136  -1.6174   1.7706
 4CZ  O2   O  OS    0  -0.672   8.4765  -1.7709  -0.7332
 4CZ  C2   C  CH2   0  -0.589   9.5428   0.3297   0.4686
 4CZ  C1   C  CH3   0  -0.672  10.9289  -0.2760   0.6096
 4CZ  H1   H  HNH1  0   0.438   0.6806   2.8241  -0.2574
 4CZ  H2   H  HCR6  0   0.285   6.7889  -0.0992  -1.8418
 4CZ  H3   H  HCR6  0   0.271   4.6941   1.1622  -2.0402
 4CZ  H4   H  HCH2  0   0.321   2.9676   2.7854   0.7924
 4CZ  H5   H  HCH2  0   0.321   3.1193   2.7340  -0.9486
 4CZ  H6   H  HCR6  0   0.256  -6.1243  -0.1340  -3.8622
 4CZ  H7   H  HCR6  0   0.250  -7.6159  -2.7715  -0.8420
 4CZ  H8   H  HCH1  0   0.221  -4.4981  -1.5614   1.7935
 4CZ  H9   H  HCH3  0   0.222  -7.4574  -2.2009   2.2161
 4CZ  H10  H  HCH3  0   0.230  -6.5511  -0.9441   3.0593
 4CZ  H11  H  HCH3  0   0.235  -6.8304  -0.8175   1.3254
 4CZ  H12  H  HCH3  0   0.216  -5.7756  -3.9600   3.1834
 4CZ  H13  H  HCH3  0   0.227  -4.0486  -3.7189   2.9179
 4CZ  H14  H  HCH3  0   0.229  -4.9360  -2.6378   3.9925
 4CZ  H15  H  HCR6  0   0.265  -4.8816   0.4615   0.9350
 4CZ  H16  H  HCR6  0   0.259  -7.4716   3.3097  -0.9251
 4CZ  H17  H  HCR6  0   0.254  -3.3849   3.0190  -2.1574
 4CZ  H18  H  HCH2  0   0.254  -4.5065  -3.7419   0.5158
 4CZ  H19  H  HCH2  0   0.240  -6.2470  -3.7829   0.6644
 4CZ  H20  H  HCR6  0   0.258  -8.0001  -1.4148  -2.8544
 4CZ  H21  H  HCR6  0   0.267  -3.9068  -0.2073  -2.8078
 4CZ  H22  H  HCR6  0   0.259  -5.6012   4.0693  -2.3603
 4CZ  H23  H  HCR6  0   0.254  -7.0953   1.5155   0.7342
 4CZ  H24  H  HCR6  0   0.270   4.3931   1.3686   2.2262
 4CZ  H25  H  HCR6  0   0.285   6.4891   0.1121   2.4442
 4CZ  H26  H  HCH2  0   0.299   9.4306   0.8818  -0.4657
 4CZ  H27  H  HCH2  0   0.299   9.3076   1.0014   1.2953
 4CZ  H28  H  HCH3  0   0.250  11.0382  -0.8109   1.5512
 4CZ  H29  H  HCH3  0   0.249  11.1569  -0.9555  -0.2097
 4CZ  H30  H  HCH3  0   0.267  11.6657   0.5251   0.5930
 4CZ  C12  C  C     0   0.376  -3.1197  -1.5604  -0.6764
 4CZ  C19  C  CH2   0  -0.515  -5.3897  -3.1076   0.5874
 4CZ  O4   O  O     0  -0.401  -2.5647  -2.6146  -0.4107

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
 4CZ  C7   C8   single    1.510  0.020  1.510
 4CZ  C7   C6   single    1.498  0.020  1.498
 4CZ  O3   C8   double    1.212  0.020  1.212
 4CZ  C5   C6   aromatic  1.392  0.020  1.392
 4CZ  C5   C4   aromatic  1.385  0.020  1.385
 4CZ  C8   N1   single    1.367  0.020  1.367
 4CZ  C6   C29  aromatic  1.391  0.020  1.391
 4CZ  N1   C9   single    1.365  0.020  1.365
 4CZ  C4   C3   aromatic  1.388  0.020  1.388
 4CZ  S2   C9   aromatic  1.717  0.020  1.717
 4CZ  S2   C11  aromatic  1.741  0.020  1.741
 4CZ  O4   C12  double    1.221  0.020  1.221
 4CZ  C9   N2   aromatic  1.302  0.020  1.302
 4CZ  C29  C30  aromatic  1.386  0.020  1.386
 4CZ  C11  C12  single    1.462  0.020  1.462
 4CZ  C11  C10  aromatic  1.377  0.020  1.377
 4CZ  C12  C13  single    1.488  0.020  1.488
 4CZ  N2   C10  aromatic  1.359  0.020  1.359
 4CZ  C3   C30  aromatic  1.388  0.020  1.388
 4CZ  C3   S1   single    1.773  0.020  1.773
 4CZ  C10  C23  single    1.470  0.020  1.470
 4CZ  O1   S1   double    1.463  0.020  1.463
 4CZ  C21  C20  single    1.524  0.020  1.524
 4CZ  C19  C20  single    1.537  0.020  1.537
 4CZ  C19  C18  single    1.506  0.020  1.506
 4CZ  S1   C2   single    1.791  0.020  1.791
 4CZ  S1   O2   double    1.463  0.020  1.463
 4CZ  C24  C23  aromatic  1.392  0.020  1.392
 4CZ  C24  C25  aromatic  1.386  0.020  1.386
 4CZ  C13  C18  aromatic  1.404  0.020  1.404
 4CZ  C13  C14  aromatic  1.394  0.020  1.394
 4CZ  C23  C28  aromatic  1.394  0.020  1.394
 4CZ  C20  C22  single    1.524  0.020  1.524
 4CZ  C2   C1   single    1.519  0.020  1.519
 4CZ  C18  C17  aromatic  1.393  0.020  1.393
 4CZ  C14  C15  aromatic  1.384  0.020  1.384
 4CZ  C25  C26  aromatic  1.388  0.020  1.388
 4CZ  C28  C27  aromatic  1.386  0.020  1.386
 4CZ  C17  C16  aromatic  1.387  0.020  1.387
 4CZ  C26  C27  aromatic  1.389  0.020  1.389
 4CZ  C15  C16  aromatic  1.386  0.020  1.386
 4CZ  N1   H1   single    0.860  0.020  1.020
 4CZ  C4   H2   single    0.930  0.020  1.080
 4CZ  C5   H3   single    0.930  0.020  1.080
 4CZ  C7   H4   single    0.970  0.020  1.090
 4CZ  C7   H5   single    0.970  0.020  1.090
 4CZ  C15  H6   single    0.930  0.020  1.080
 4CZ  C17  H7   single    0.930  0.020  1.080
 4CZ  C20  H8   single    0.970  0.020  1.090
 4CZ  C21  H9   single    0.970  0.020  1.090
 4CZ  C21  H10  single    0.970  0.020  1.090
 4CZ  C21  H11  single    0.970  0.020  1.090
 4CZ  C22  H12  single    0.970  0.020  1.090
 4CZ  C22  H13  single    0.970  0.020  1.090
 4CZ  C22  H14  single    0.970  0.020  1.090
 4CZ  C24  H15  single    0.930  0.020  1.080
 4CZ  C26  H16  single    0.930  0.020  1.080
 4CZ  C28  H17  single    0.930  0.020  1.080
 4CZ  C19  H18  single    0.970  0.020  1.090
 4CZ  C19  H19  single    0.970  0.020  1.090
 4CZ  C16  H20  single    0.930  0.020  1.080
 4CZ  C14  H21  single    0.930  0.020  1.080
 4CZ  C27  H22  single    0.930  0.020  1.080
 4CZ  C25  H23  single    0.930  0.020  1.080
 4CZ  C29  H24  single    0.930  0.020  1.080
 4CZ  C30  H25  single    0.930  0.020  1.080
 4CZ  C2   H26  single    0.970  0.020  1.090
 4CZ  C2   H27  single    0.970  0.020  1.090
 4CZ  C1   H28  single    0.970  0.020  1.090
 4CZ  C1   H29  single    0.970  0.020  1.090
 4CZ  C1   H30  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
 4CZ  H1   N1   C9   115.72  3.000
 4CZ  H1   N1   C8   119.97  3.000
 4CZ  C9   N1   C8   124.31  3.000
 4CZ  H2   C4   C3   121.16  3.000
 4CZ  H2   C4   C5   119.88  3.000
 4CZ  C3   C4   C5   118.96  3.000
 4CZ  H3   C5   C6   119.92  3.000
 4CZ  H3   C5   C4   119.27  3.000
 4CZ  C6   C5   C4   120.80  3.000
 4CZ  C29  C6   C7   120.51  3.000
 4CZ  C29  C6   C5   119.22  3.000
 4CZ  C7   C6   C5   120.26  3.000
 4CZ  H5   C7   H4   106.12  3.000
 4CZ  H5   C7   C8   108.29  3.000
 4CZ  H4   C7   C8   108.58  3.000
 4CZ  H5   C7   C6   110.76  3.000
 4CZ  H4   C7   C6   111.00  3.000
 4CZ  C8   C7   C6   111.87  3.000
 4CZ  O3   C8   C7   124.53  3.000
 4CZ  O3   C8   N1   121.13  3.000
 4CZ  C7   C8   N1   114.34  3.000
 4CZ  N2   C10  C23  117.30  3.000
 4CZ  C23  C10  C11  127.96  3.000
 4CZ  N2   C10  C11  114.74  3.000
 4CZ  C12  C13  C14  117.56  3.000
 4CZ  C14  C13  C18  120.30  3.000
 4CZ  C12  C13  C18  122.04  3.000
 4CZ  H6   C15  C14  120.08  3.000
 4CZ  H6   C15  C16  120.74  3.000
 4CZ  C14  C15  C16  119.18  3.000
 4CZ  H7   C17  C16  119.41  3.000
 4CZ  H7   C17  C18  118.66  3.000
 4CZ  C16  C17  C18  121.93  3.000
 4CZ  H8   C20  C19  108.61  3.000
 4CZ  H8   C20  C22  107.75  3.000
 4CZ  C19  C20  C22  109.87  3.000
 4CZ  H8   C20  C21  108.24  3.000
 4CZ  C22  C20  C21  110.73  3.000
 4CZ  C19  C20  C21  111.52  3.000
 4CZ  H11  C21  H10  107.59  3.000
 4CZ  H11  C21  H9   107.47  3.000
 4CZ  H10  C21  H9   107.73  3.000
 4CZ  H11  C21  C20  112.03  3.000
 4CZ  H10  C21  C20  111.01  3.000
 4CZ  H9   C21  C20  110.81  3.000
 4CZ  H14  C22  H13  107.85  3.000
 4CZ  H14  C22  H12  107.64  3.000
 4CZ  H13  C22  H12  107.72  3.000
 4CZ  H14  C22  C20  111.18  3.000
 4CZ  H13  C22  C20  111.45  3.000
 4CZ  H12  C22  C20  110.83  3.000
 4CZ  H15  C24  C25  119.69  3.000
 4CZ  H15  C24  C23  119.99  3.000
 4CZ  C25  C24  C23  120.31  3.000
 4CZ  H16  C26  C25  120.10  3.000
 4CZ  H16  C26  C27  120.12  3.000
 4CZ  C25  C26  C27  119.77  3.000
 4CZ  H17  C28  C27  119.89  3.000
 4CZ  H17  C28  C23  119.81  3.000
 4CZ  C27  C28  C23  120.29  3.000
 4CZ  C19  C18  C17  118.94  3.000
 4CZ  C17  C18  C13  117.62  3.000
 4CZ  C19  C18  C13  123.38  3.000
 4CZ  H20  C16  C17  119.79  3.000
 4CZ  H20  C16  C15  120.29  3.000
 4CZ  C17  C16  C15  119.92  3.000
 4CZ  H21  C14  C15  119.36  3.000
 4CZ  H21  C14  C13  119.61  3.000
 4CZ  C15  C14  C13  121.03  3.000
 4CZ  S2   C11  C12  114.73  3.000
 4CZ  C12  C11  C10  135.40  3.000
 4CZ  S2   C11  C10  109.83  3.000
 4CZ  C9   S2   C11   88.23  3.000
 4CZ  C28  C23  C24  119.30  3.000
 4CZ  C28  C23  C10  119.23  3.000
 4CZ  C24  C23  C10  121.46  3.000
 4CZ  H22  C27  C28  119.66  3.000
 4CZ  H22  C27  C26  120.23  3.000
 4CZ  C28  C27  C26  120.11  3.000
 4CZ  H23  C25  C26  120.02  3.000
 4CZ  H23  C25  C24  119.80  3.000
 4CZ  C26  C25  C24  120.17  3.000
 4CZ  C9   N2   C10  111.22  3.000
 4CZ  N2   C9   S2   115.95  3.000
 4CZ  N2   C9   N1   120.70  3.000
 4CZ  S2   C9   N1   123.34  3.000
 4CZ  H24  C29  C30  119.25  3.000
 4CZ  H24  C29  C6   120.00  3.000
 4CZ  C30  C29  C6   120.75  3.000
 4CZ  H25  C30  C3   121.10  3.000
 4CZ  H25  C30  C29  119.90  3.000
 4CZ  C3   C30  C29  119.00  3.000
 4CZ  S1   C3   C30  119.32  3.000
 4CZ  S1   C3   C4   119.42  3.000
 4CZ  C30  C3   C4   121.26  3.000
 4CZ  C2   S1   O2   108.29  3.000
 4CZ  O2   S1   O1   118.46  3.000
 4CZ  C2   S1   O1   108.34  3.000
 4CZ  O2   S1   C3   108.47  3.000
 4CZ  C2   S1   C3   103.94  3.000
 4CZ  O1   S1   C3   108.39  3.000
 4CZ  H27  C2   H26  108.38  3.000
 4CZ  H27  C2   C1   111.83  3.000
 4CZ  H26  C2   C1   112.03  3.000
 4CZ  H27  C2   S1   106.97  3.000
 4CZ  H26  C2   S1   106.87  3.000
 4CZ  C1   C2   S1   110.51  3.000
 4CZ  H30  C1   H29  107.83  3.000
 4CZ  H30  C1   H28  107.87  3.000
 4CZ  H29  C1   H28  108.86  3.000
 4CZ  H30  C1   C2   108.83  3.000
 4CZ  H29  C1   C2   111.73  3.000
 4CZ  H28  C1   C2   111.58  3.000
 4CZ  C11  C12  O4   118.29  3.000
 4CZ  C11  C12  C13  120.01  3.000
 4CZ  O4   C12  C13  121.59  3.000
 4CZ  H19  C19  H18  106.29  3.000
 4CZ  H19  C19  C18  108.44  3.000
 4CZ  H18  C19  C18  110.42  3.000
 4CZ  H19  C19  C20  107.94  3.000
 4CZ  H18  C19  C20  109.15  3.000
 4CZ  C18  C19  C20  114.26  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
 4CZ  CONST_01  C29  C6   C5   C4      0.00   0.0  0
 4CZ  CONST_02  C29  C30  C3   C4      0.00   0.0  0
 4CZ  CONST_03  C30  C29  C6   C5      0.00   0.0  0
 4CZ  CONST_04  C30  C3   C4   C5      0.00   0.0  0
 4CZ  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 4CZ  CONST_06  C3   C30  C29  C6      0.00   0.0  0
 4CZ  CONST_07  C9   S2   C11  C10     0.00   0.0  0
 4CZ  CONST_08  S2   C9   N2   C10     0.00   0.0  0
 4CZ  CONST_09  C25  C24  C23  C10   180.00   0.0  0
 4CZ  CONST_10  C27  C28  C23  C10   180.00   0.0  0
 4CZ  CONST_11  C16  C17  C18  C13     0.00   0.0  0
 4CZ  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 4CZ  CONST_13  C18  C13  C14  C15     0.00   0.0  0
 4CZ  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 4CZ  CONST_15  C14  C13  C18  C17     0.00   0.0  0
 4CZ  CONST_16  C14  C15  C16  C17     0.00   0.0  0
 4CZ  CONST_19  C27  C28  C23  C24     0.00   0.0  0
 4CZ  CONST_20  C27  C26  C25  C24     0.00   0.0  0
 4CZ  CONST_21  C23  C24  C25  C26     0.00   0.0  0
 4CZ  CONST_22  C23  C28  C27  C26     0.00   0.0  0
 4CZ  CONST_25  C25  C24  C23  C28     0.00   0.0  0
 4CZ  CONST_26  C25  C26  C27  C28     0.00   0.0  0
 4CZ  CONST_27  N2   C9   S2   C11     0.00   0.0  0
 4CZ  CONST_28  C9   N2   C10  C11     0.00   0.0  0
 4CZ  CONST_29  N2   C10  C11  S2      0.00   0.0  0
 4CZ  CONST_30  C23  C10  C11  S2    180.00   0.0  0
 4CZ  CONST_31  C9   N2   C10  C23   180.00   0.0  0
 4CZ  CONST_32  C11  S2   C9   N1    180.00   0.0  0
 4CZ  CONST_33  C10  N2   C9   N1    180.00   0.0  0
 4CZ  CONST_34  C7   C6   C5   C4    180.00   0.0  0
 4CZ  CONST_35  S1   C3   C4   C5    180.00   0.0  0
 4CZ  CONST_36  C30  C29  C6   C7    180.00   0.0  0
 4CZ  CONST_37  C12  C13  C14  C15   180.00   0.0  0
 4CZ  CONST_38  C12  C13  C18  C17   180.00   0.0  0
 4CZ  CONST_39  C14  C13  C18  C19   180.00   0.0  0
 4CZ  CONST_40  C16  C17  C18  C19   180.00   0.0  0
 4CZ  CONST_41  C9   S2   C11  C12   180.00   0.0  0
 4CZ  CONST_42  N2   C10  C11  C12   180.00   0.0  0
 4CZ  CONST_43  C23  C10  C11  C12     0.00   0.0  0
 4CZ  CONST_44  S1   C3   C30  C29   180.00   0.0  0
 4CZ  CONST_45  H25  C30  C3   C4    180.00   0.0  0
 4CZ  CONST_46  H24  C29  C6   C5    180.00   0.0  0
 4CZ  CONST_47  H2   C4   C5   C6    180.00   0.0  0
 4CZ  CONST_48  H15  C24  C23  C10     0.00   0.0  0
 4CZ  CONST_49  H17  C28  C23  C10     0.00   0.0  0
 4CZ  CONST_50  H7   C17  C18  C13   180.00   0.0  0
 4CZ  CONST_51  H6   C15  C14  C13   180.00   0.0  0
 4CZ  CONST_52  H16  C26  C25  C24   180.00   0.0  0
 4CZ  CONST_53  H21  C14  C13  C18   180.00   0.0  0
 4CZ  CONST_54  H20  C16  C17  C18   180.00   0.0  0
 4CZ  CONST_55  H23  C25  C24  C23   180.00   0.0  0
 4CZ  CONST_56  H22  C27  C28  C23   180.00   0.0  0
 4CZ  CONST_57  H3   C5   C6   C29   180.00   0.0  0
 4CZ  CONST_58  S2   C9   N1   C8      0.00   0.0  0
 4CZ  CONST_59  N2   C9   N1   C8    180.00   0.0  0
 4CZ  CONST_60  H1   N1   C9   S2    180.00   0.0  0
 4CZ  CONST_61  C9   N1   C8   C7    180.00   0.0  0
 4CZ  CONST_62  O3   C8   N1   C9      0.00   0.0  0
 4CZ  Var_01    C13  C12  C11  C10    14.91  30.0  2
 4CZ  Var_02    C11  C12  C13  C18  -136.91  30.0  2
 4CZ  Var_03    O1   S1   C3   C4   -156.00  30.0  2
 4CZ  Var_04    C8   C7   C6   C5     87.84  30.0  2
 4CZ  Var_05    C20  C19  C18  C13    73.76  30.0  3
 4CZ  Var_06    C6   C7   C8   N1    179.57  30.0  1
 4CZ  Var_07    C18  C19  C20  C21    63.37  30.0  1
 4CZ  Var_08    C1   C2   S1   C3    179.41  30.0  3
 4CZ  Var_09    H12  C22  C20  C21    62.99  30.0  3
 4CZ  Var_10    H9   C21  C20  C22   -62.87  30.0  3
 4CZ  Var_11    H28  C1   C2   S1    -61.89  30.0  3

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
 4CZ  plan-1  N1   0.020
 4CZ  plan-1  C10  0.020
 4CZ  plan-1  C11  0.020
 4CZ  plan-1  S2   0.020
 4CZ  plan-1  C23  0.020
 4CZ  plan-1  N2   0.020
 4CZ  plan-1  C9   0.020
 4CZ  plan-1  C12  0.020
 4CZ  plan-2  C4   0.020
 4CZ  plan-2  C5   0.020
 4CZ  plan-2  C6   0.020
 4CZ  plan-2  C7   0.020
 4CZ  plan-2  C29  0.020
 4CZ  plan-2  C30  0.020
 4CZ  plan-2  C3   0.020
 4CZ  plan-2  S1   0.020
 4CZ  plan-2  H2   0.020
 4CZ  plan-2  H3   0.020
 4CZ  plan-2  H24  0.020
 4CZ  plan-2  H25  0.020
 4CZ  plan-3  C13  0.020
 4CZ  plan-3  C15  0.020
 4CZ  plan-3  C17  0.020
 4CZ  plan-3  C18  0.020
 4CZ  plan-3  C16  0.020
 4CZ  plan-3  C14  0.020
 4CZ  plan-3  H6   0.020
 4CZ  plan-3  H7   0.020
 4CZ  plan-3  H20  0.020
 4CZ  plan-3  H21  0.020
 4CZ  plan-3  C12  0.020
 4CZ  plan-3  C19  0.020
 4CZ  plan-4  C10  0.020
 4CZ  plan-4  C24  0.020
 4CZ  plan-4  C26  0.020
 4CZ  plan-4  C28  0.020
 4CZ  plan-4  C23  0.020
 4CZ  plan-4  C27  0.020
 4CZ  plan-4  C25  0.020
 4CZ  plan-4  H15  0.020
 4CZ  plan-4  H16  0.020
 4CZ  plan-4  H17  0.020
 4CZ  plan-4  H22  0.020
 4CZ  plan-4  H23  0.020
 4CZ  plan-5  N1   0.020
 4CZ  plan-5  C7   0.020
 4CZ  plan-5  C8   0.020
 4CZ  plan-5  C9   0.020
 4CZ  plan-5  O3   0.020
 4CZ  plan-5  H1   0.020
 4CZ  plan-6  C13  0.020
 4CZ  plan-6  C11  0.020
 4CZ  plan-6  C12  0.020
 4CZ  plan-6  O4   0.020

