# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 00:55:53 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)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
 NUT  NUT  4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one  ligand  70  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NUT
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
 NUT  O3   O   O     0  -0.473   1.3716  -0.7288  -1.6557
 NUT  C25  C   C     0   0.712   0.9221  -1.1470  -0.6060
 NUT  N2   N   NT    0  -0.478   0.6333  -2.4514  -0.3841
 NUT  C29  C   CH2   0  -0.424   0.5444  -3.0667   0.9178
 NUT  C28  C   C     0   0.523   1.2398  -4.4161   1.0238
 NUT  O2   O   O     0  -0.498   1.2993  -4.9595   2.1180
 NUT  N3   N   NH1   0  -0.620   1.7380  -4.9568  -0.0934
 NUT  C27  C   CH2   0  -0.261   1.6904  -4.3669  -1.4169
 NUT  C26  C   CH2   0  -0.342   0.5484  -3.3809  -1.4892
 NUT  N1   N   NT    0  -0.587   0.6079  -0.2940   0.4564
 NUT  C10  C   C     0   0.486   1.1355   0.9878   0.5698
 NUT  C9   C   CR6   0  -0.078   2.4079   1.3993  -0.0404
 NUT  C3   C   CR16  0  -0.262   2.4635   2.6293  -0.6768
 NUT  C2   C   CR16  0  -0.407   3.6307   3.1212  -1.2414
 NUT  C5   C   CR6   0   0.420   3.5844   0.6368   0.0573
 NUT  O1   O   O2    0  -0.484   3.4811  -0.5361   0.7003
 NUT  C6   C   CH1   0  -0.001   4.6530  -1.2513   1.1129
 NUT  C8   C   CH3   0  -0.682   5.3056  -0.5696   2.3024
 NUT  C7   C   CH3   0  -0.674   4.2029  -2.6587   1.4396
 NUT  C4   C   CR16  0  -0.479   4.7623   1.1201  -0.4927
 NUT  C1   C   CR6   0   0.407   4.7877   2.3540  -1.1468
 NUT  O    O   O2    0  -0.468   5.9800   2.7158  -1.6467
 NUT  C    C   CH3   0  -0.437   6.0884   3.9625  -2.3071
 NUT  C18  C   CH1   0  -0.190  -0.7082  -0.3158   1.1110
 NUT  C19  C   CR6   0   0.159  -1.8230  -0.6522   0.1606
 NUT  C24  C   CR16  0  -0.324  -2.7878  -1.5763   0.5374
 NUT  C23  C   CR16  0  -0.196  -3.8578  -1.8784  -0.2926
 NUT  C22  C   CR6   0  -0.054  -3.9523  -1.2416  -1.5177
 NUT  CL1  CL  CL    0  -0.132  -5.2820  -1.6063  -2.5695
 NUT  C21  C   CR16  0  -0.193  -3.0012  -0.3156  -1.9202
 NUT  C20  C   CR16  0  -0.281  -1.9425  -0.0249  -1.0771
 NUT  C11  C   CH1   0  -0.175  -0.7506   1.1323   1.7294
 NUT  N    N   N     0  -0.425   0.4438   1.7995   1.2635
 NUT  C12  C   CR6   0   0.106  -2.0070   1.9089   1.4307
 NUT  C17  C   CR16  0  -0.316  -2.0220   2.9557   0.5190
 NUT  C16  C   CR16  0  -0.194  -3.1975   3.6361   0.2321
 NUT  C15  C   CR6   0  -0.054  -4.3675   3.2591   0.8684
 NUT  CL   CL  CL    0  -0.136  -5.8430   4.1019   0.5151
 NUT  C14  C   CR16  0  -0.198  -4.3783   2.2233   1.7907
 NUT  C13  C   CR16  0  -0.282  -3.1946   1.5604   2.0674
 NUT  H1   H   HCH2  0   0.301   1.0022  -2.4251   1.6697
 NUT  H2   H   HCH2  0   0.282  -0.4962  -3.2384   1.2162
 NUT  H3   H   HNH1  0   0.405   2.2262  -5.8347   0.0112
 NUT  H4   H   HCH2  0   0.245   2.6358  -3.8713  -1.6552
 NUT  H5   H   HCH2  0   0.268   1.5409  -5.1611  -2.1476
 NUT  H6   H   HCH2  0   0.266  -0.4083  -3.9093  -1.4293
 NUT  H7   H   HCH2  0   0.283   0.5721  -2.8452  -2.4335
 NUT  H9   H   HCR6  0   0.265   1.5602   3.2214  -0.7440
 NUT  H10  H   HCR6  0   0.278   3.6150   4.0805  -1.7386
 NUT  H11  H   HCH1  0   0.234   5.3613  -1.3072   0.2803
 NUT  H12  H   HCH3  0   0.234   4.6196  -0.5322   3.1502
 NUT  H13  H   HCH3  0   0.241   6.1895  -1.1310   2.6057
 NUT  H14  H   HCH3  0   0.244   5.6261   0.4471   2.0751
 NUT  H15  H   HCH3  0   0.239   3.7587  -3.1421   0.5701
 NUT  H16  H   HCH3  0   0.242   5.0614  -3.2555   1.7469
 NUT  H17  H   HCH3  0   0.231   3.4804  -2.6689   2.2571
 NUT  H18  H   HCR6  0   0.283   5.6877   0.5639  -0.4282
 NUT  H19  H   HCH3  0   0.231   5.8530   4.7965  -1.6415
 NUT  H20  H   HCH3  0   0.261   7.1227   4.0510  -2.6293
 NUT  H21  H   HCH3  0   0.231   5.4399   4.0160  -3.1848
 NUT  H22  H   HCH1  0   0.282  -0.7252  -1.0318   1.9334
 NUT  H23  H   HCR6  0   0.266  -2.7159  -2.0695   1.4998
 NUT  H24  H   HCR6  0   0.279  -4.6024  -2.5997   0.0150
 NUT  H25  H   HCR6  0   0.279  -3.0850   0.1781  -2.8786
 NUT  H26  H   HCR6  0   0.261  -1.2119   0.7062  -1.3999
 NUT  H27  H   HCH1  0   0.283  -0.6808   1.0254   2.8164
 NUT  H30  H   HCR6  0   0.266  -1.1086   3.2536   0.0215
 NUT  H31  H   HCR6  0   0.276  -3.1963   4.4493  -0.4810
 NUT  H32  H   HCR6  0   0.276  -5.2944   1.9394   2.2910
 NUT  H33  H   HCR6  0   0.258  -3.2024   0.7548   2.7916

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
 NUT  O2   C28  double    1.223  0.020  1.223
 NUT  C28  C29  single    1.522  0.020  1.522
 NUT  C28  N3   single    1.337  0.020  1.337
 NUT  C29  N2   single    1.443  0.020  1.443
 NUT  O3   C25  double    1.216  0.020  1.216
 NUT  N3   C27  single    1.450  0.020  1.450
 NUT  C25  N2   single    1.354  0.020  1.354
 NUT  C25  N1   single    1.398  0.020  1.398
 NUT  N2   C26  single    1.447  0.020  1.447
 NUT  C27  C26  single    1.511  0.020  1.511
 NUT  C11  C18  single    1.575  0.020  1.575
 NUT  C11  N    single    1.445  0.020  1.445
 NUT  C11  C12  single    1.507  0.020  1.507
 NUT  C3   C2   aromatic  1.387  0.020  1.387
 NUT  C3   C9   aromatic  1.386  0.020  1.386
 NUT  N1   C18  single    1.470  0.020  1.470
 NUT  N1   C10  single    1.391  0.020  1.391
 NUT  C2   C1   aromatic  1.391  0.020  1.391
 NUT  C17  C12  aromatic  1.388  0.020  1.388
 NUT  C17  C16  aromatic  1.388  0.020  1.388
 NUT  C18  C19  single    1.503  0.020  1.503
 NUT  C10  N    double    1.272  0.020  1.272
 NUT  C10  C9   single    1.470  0.020  1.470
 NUT  C9   C5   aromatic  1.405  0.020  1.405
 NUT  C    O    single    1.415  0.020  1.415
 NUT  C12  C13  aromatic  1.392  0.020  1.392
 NUT  C1   O    single    1.343  0.020  1.343
 NUT  C1   C4   aromatic  1.397  0.020  1.397
 NUT  C16  C15  aromatic  1.384  0.020  1.384
 NUT  C5   C4   aromatic  1.387  0.020  1.387
 NUT  C5   O1   single    1.342  0.020  1.342
 NUT  C8   C6   single    1.518  0.020  1.518
 NUT  O1   C6   single    1.434  0.020  1.434
 NUT  C19  C24  aromatic  1.388  0.020  1.388
 NUT  C19  C20  aromatic  1.393  0.020  1.393
 NUT  C24  C23  aromatic  1.387  0.020  1.387
 NUT  C13  C14  aromatic  1.385  0.020  1.385
 NUT  C15  C14  aromatic  1.387  0.020  1.387
 NUT  C15  CL   single    1.736  0.020  1.736
 NUT  C6   C7   single    1.513  0.020  1.513
 NUT  C20  C21  aromatic  1.384  0.020  1.384
 NUT  C23  C22  aromatic  1.384  0.020  1.384
 NUT  C21  C22  aromatic  1.387  0.020  1.387
 NUT  C22  CL1  single    1.734  0.020  1.734
 NUT  C29  H1   single    0.970  0.020  1.090
 NUT  C29  H2   single    0.970  0.020  1.090
 NUT  N3   H3   single    0.860  0.020  1.020
 NUT  C27  H4   single    0.970  0.020  1.090
 NUT  C27  H5   single    0.970  0.020  1.090
 NUT  C26  H6   single    0.970  0.020  1.090
 NUT  C26  H7   single    0.970  0.020  1.090
 NUT  C3   H9   single    0.930  0.020  1.080
 NUT  C2   H10  single    0.930  0.020  1.080
 NUT  C6   H11  single    0.970  0.020  1.090
 NUT  C8   H12  single    0.970  0.020  1.090
 NUT  C8   H13  single    0.970  0.020  1.090
 NUT  C8   H14  single    0.970  0.020  1.090
 NUT  C7   H15  single    0.970  0.020  1.090
 NUT  C7   H16  single    0.970  0.020  1.090
 NUT  C7   H17  single    0.970  0.020  1.090
 NUT  C4   H18  single    0.930  0.020  1.080
 NUT  C    H19  single    0.970  0.020  1.090
 NUT  C    H20  single    0.970  0.020  1.090
 NUT  C    H21  single    0.970  0.020  1.090
 NUT  C18  H22  single    0.970  0.020  1.090
 NUT  C24  H23  single    0.930  0.020  1.080
 NUT  C23  H24  single    0.930  0.020  1.080
 NUT  C21  H25  single    0.930  0.020  1.080
 NUT  C20  H26  single    0.930  0.020  1.080
 NUT  C11  H27  single    0.970  0.020  1.090
 NUT  C17  H30  single    0.930  0.020  1.080
 NUT  C16  H31  single    0.930  0.020  1.080
 NUT  C14  H32  single    0.930  0.020  1.080
 NUT  C13  H33  single    0.930  0.020  1.080

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
 NUT  N1   C25  N2   114.53  3.000
 NUT  N1   C25  O3   121.94  3.000
 NUT  N2   C25  O3   123.47  3.000
 NUT  C26  N2   C29  114.31  3.000
 NUT  C26  N2   C25  120.41  3.000
 NUT  C29  N2   C25  124.88  3.000
 NUT  H2   C29  H1   107.66  3.000
 NUT  H2   C29  C28  106.02  3.000
 NUT  H1   C29  C28  106.39  3.000
 NUT  H2   C29  N2   111.78  3.000
 NUT  H1   C29  N2   110.23  3.000
 NUT  C28  C29  N2   114.39  3.000
 NUT  N3   C28  O2   123.33  3.000
 NUT  N3   C28  C29  118.07  3.000
 NUT  O2   C28  C29  118.59  3.000
 NUT  H3   N3   C27  117.65  3.000
 NUT  H3   N3   C28  116.42  3.000
 NUT  C27  N3   C28  125.86  3.000
 NUT  H5   C27  H4   107.63  3.000
 NUT  H5   C27  C26  109.87  3.000
 NUT  H4   C27  C26  110.33  3.000
 NUT  H5   C27  N3   108.67  3.000
 NUT  H4   C27  N3   110.79  3.000
 NUT  C26  C27  N3   109.52  3.000
 NUT  H7   C26  H6   107.75  3.000
 NUT  H7   C26  C27  110.31  3.000
 NUT  H6   C26  C27  110.07  3.000
 NUT  H7   C26  N2   110.25  3.000
 NUT  H6   C26  N2   108.65  3.000
 NUT  C27  C26  N2   109.79  3.000
 NUT  C18  N1   C10  108.48  3.000
 NUT  C10  N1   C25  122.62  3.000
 NUT  C18  N1   C25  122.04  3.000
 NUT  N    C10  C9   121.23  3.000
 NUT  C9   C10  N1   123.54  3.000
 NUT  N    C10  N1   115.23  3.000
 NUT  C5   C9   C3   118.68  3.000
 NUT  C5   C9   C10  122.95  3.000
 NUT  C3   C9   C10  118.28  3.000
 NUT  H9   C3   C2   118.90  3.000
 NUT  H9   C3   C9   118.72  3.000
 NUT  C2   C3   C9   122.38  3.000
 NUT  H10  C2   C1   122.20  3.000
 NUT  H10  C2   C3   119.34  3.000
 NUT  C1   C2   C3   118.47  3.000
 NUT  C4   C5   O1   124.07  3.000
 NUT  O1   C5   C9   116.31  3.000
 NUT  C4   C5   C9   119.62  3.000
 NUT  C6   O1   C5   120.74  3.000
 NUT  H11  C6   C7   108.01  3.000
 NUT  H11  C6   C8   109.92  3.000
 NUT  C7   C6   C8   112.10  3.000
 NUT  H11  C6   O1   109.60  3.000
 NUT  C7   C6   O1   106.44  3.000
 NUT  C8   C6   O1   110.66  3.000
 NUT  H14  C8   H13  107.45  3.000
 NUT  H14  C8   H12  108.36  3.000
 NUT  H13  C8   H12  108.14  3.000
 NUT  H14  C8   C6   112.44  3.000
 NUT  H13  C8   C6   109.59  3.000
 NUT  H12  C8   C6   110.72  3.000
 NUT  H17  C7   H16  107.78  3.000
 NUT  H17  C7   H15  108.90  3.000
 NUT  H16  C7   H15  107.65  3.000
 NUT  H17  C7   C6   111.55  3.000
 NUT  H16  C7   C6   109.62  3.000
 NUT  H15  C7   C6   111.20  3.000
 NUT  H18  C4   C1   117.81  3.000
 NUT  H18  C4   C5   121.59  3.000
 NUT  C1   C4   C5   120.60  3.000
 NUT  O    C1   C4   115.38  3.000
 NUT  C4   C1   C2   120.25  3.000
 NUT  O    C1   C2   124.37  3.000
 NUT  C    O    C1   118.64  3.000
 NUT  H21  C    H20  108.82  3.000
 NUT  H21  C    H19  108.91  3.000
 NUT  H20  C    H19  108.87  3.000
 NUT  H21  C    O    111.87  3.000
 NUT  H20  C    O    106.44  3.000
 NUT  H19  C    O    111.82  3.000
 NUT  H22  C18  C11  107.89  3.000
 NUT  H22  C18  C19  108.56  3.000
 NUT  C11  C18  C19  115.72  3.000
 NUT  H22  C18  N1   111.07  3.000
 NUT  C19  C18  N1   112.69  3.000
 NUT  C11  C18  N1   100.68  3.000
 NUT  C20  C19  C24  118.78  3.000
 NUT  C20  C19  C18  121.65  3.000
 NUT  C24  C19  C18  119.53  3.000
 NUT  H23  C24  C23  118.90  3.000
 NUT  H23  C24  C19  119.86  3.000
 NUT  C23  C24  C19  121.24  3.000
 NUT  H24  C23  C22  120.78  3.000
 NUT  H24  C23  C24  120.40  3.000
 NUT  C22  C23  C24  118.82  3.000
 NUT  C21  C22  CL1  119.35  3.000
 NUT  CL1  C22  C23  119.50  3.000
 NUT  C21  C22  C23  121.14  3.000
 NUT  H25  C21  C20  120.21  3.000
 NUT  H25  C21  C22  120.58  3.000
 NUT  C20  C21  C22  119.20  3.000
 NUT  H26  C20  C21  118.44  3.000
 NUT  H26  C20  C19  120.74  3.000
 NUT  C21  C20  C19  120.82  3.000
 NUT  H27  C11  C12  107.48  3.000
 NUT  H27  C11  N    108.21  3.000
 NUT  C12  C11  N    112.78  3.000
 NUT  H27  C11  C18  107.36  3.000
 NUT  C12  C11  C18  114.73  3.000
 NUT  N    C11  C18  106.00  3.000
 NUT  C11  N    C10  109.30  3.000
 NUT  C13  C12  C17  118.69  3.000
 NUT  C13  C12  C11  119.45  3.000
 NUT  C17  C12  C11  121.86  3.000
 NUT  H30  C17  C16  119.01  3.000
 NUT  H30  C17  C12  120.03  3.000
 NUT  C16  C17  C12  120.96  3.000
 NUT  H31  C16  C15  120.59  3.000
 NUT  H31  C16  C17  120.25  3.000
 NUT  C15  C16  C17  119.16  3.000
 NUT  C14  C15  CL   119.43  3.000
 NUT  CL   C15  C16  119.52  3.000
 NUT  C14  C15  C16  121.05  3.000
 NUT  H32  C14  C13  120.39  3.000
 NUT  H32  C14  C15  120.68  3.000
 NUT  C13  C14  C15  118.93  3.000
 NUT  H33  C13  C14  118.91  3.000
 NUT  H33  C13  C12  119.88  3.000
 NUT  C14  C13  C12  121.21  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
 NUT  CONST_01  C1   C2   C3   C9     0.00   0.0  0
 NUT  CONST_02  C1   C4   C5   C9     0.00   0.0  0
 NUT  CONST_03  C4   C1   C2   C3     0.00   0.0  0
 NUT  CONST_04  C4   C5   C9   C3     0.00   0.0  0
 NUT  CONST_05  C5   C9   C3   C2     0.00   0.0  0
 NUT  CONST_06  C5   C4   C1   C2     0.00   0.0  0
 NUT  CONST_07  C22  C23  C24  C19    0.00   0.0  0
 NUT  CONST_08  C22  C21  C20  C19    0.00   0.0  0
 NUT  CONST_09  C21  C20  C19  C24    0.00   0.0  0
 NUT  CONST_10  C21  C22  C23  C24    0.00   0.0  0
 NUT  CONST_11  C20  C19  C24  C23    0.00   0.0  0
 NUT  CONST_12  C20  C21  C22  C23    0.00   0.0  0
 NUT  CONST_13  C15  C16  C17  C12    0.00   0.0  0
 NUT  CONST_14  C15  C14  C13  C12    0.00   0.0  0
 NUT  CONST_15  C14  C13  C12  C17    0.00   0.0  0
 NUT  CONST_16  C14  C15  C16  C17    0.00   0.0  0
 NUT  CONST_17  C13  C12  C17  C16    0.00   0.0  0
 NUT  CONST_18  C13  C14  C15  C16    0.00   0.0  0
 NUT  CONST_19  C2   C3   C9   C10  180.00   0.0  0
 NUT  CONST_20  C4   C5   C9   C10  180.00   0.0  0
 NUT  CONST_21  C23  C24  C19  C18  180.00   0.0  0
 NUT  CONST_22  C21  C20  C19  C18  180.00   0.0  0
 NUT  CONST_23  C16  C17  C12  C11  180.00   0.0  0
 NUT  CONST_24  C14  C13  C12  C11  180.00   0.0  0
 NUT  CONST_25  C27  N3   C28  C29    0.00   0.0  0
 NUT  CONST_26  C11  N    C10  N1     0.00   0.0  0
 NUT  CONST_27  C18  N1   C10  C9   180.00   0.0  0
 NUT  CONST_28  C11  N    C10  C9   180.00   0.0  0
 NUT  CONST_29  N    C10  N1   C18    0.00   0.0  0
 NUT  CONST_30  O1   C5   C9   C10    0.00   0.0  0
 NUT  CONST_31  O    C1   C2   C3   180.00   0.0  0
 NUT  CONST_32  O1   C5   C9   C3   180.00   0.0  0
 NUT  CONST_33  O    C1   C4   C5   180.00   0.0  0
 NUT  CONST_34  C1   C4   C5   O1   180.00   0.0  0
 NUT  CONST_35  CL1  C22  C23  C24  180.00   0.0  0
 NUT  CONST_36  C20  C21  C22  CL1  180.00   0.0  0
 NUT  CONST_37  CL   C15  C16  C17  180.00   0.0  0
 NUT  CONST_38  C13  C14  C15  CL   180.00   0.0  0
 NUT  CONST_44  C27  N3   C28  O2   180.00   0.0  0
 NUT  CONST_46  H9   C3   C9   C10    0.00   0.0  0
 NUT  CONST_47  H10  C2   C3   C9   180.00   0.0  0
 NUT  CONST_48  H18  C4   C5   C9   180.00   0.0  0
 NUT  CONST_49  H23  C24  C19  C18    0.00   0.0  0
 NUT  CONST_50  H26  C20  C19  C18    0.00   0.0  0
 NUT  CONST_51  H24  C23  C24  C19  180.00   0.0  0
 NUT  CONST_52  H25  C21  C20  C19  180.00   0.0  0
 NUT  CONST_53  H30  C17  C12  C11    0.00   0.0  0
 NUT  CONST_54  H33  C13  C12  C11    0.00   0.0  0
 NUT  CONST_55  H31  C16  C17  C12  180.00   0.0  0
 NUT  CONST_56  H32  C14  C13  C12  180.00   0.0  0
 NUT  CONST_57  H3   N3   C28  C29  180.00   0.0  0
 NUT  CONST_59  C26  N2   C25  O3     0.00   0.0  0
 NUT  Var_01    N3   C28  C29  N2    -6.42  30.0  1
 NUT  Var_02    N3   C27  C26  N2    51.59  30.0  1
 NUT  Var_03    C27  C26  N2   C29  -61.11  30.0  1
 NUT  Var_04    C26  N2   C29  C28   37.36  30.0  1
 NUT  Var_05    C26  C27  N3   C28  -23.35  30.0  1
 NUT  Var_06    C3   C9   C10  N1   136.67  30.0  2
 NUT  Var_07    C4   C5   O1   C6    13.41  30.0  2
 NUT  Var_08    C8   C6   O1   C5    73.34  30.0  3
 NUT  Var_09    H19  C    O    C1    61.35  30.0  3
 NUT  Var_10    H12  C8   C6   O1    60.40  30.0  3
 NUT  Var_11    H15  C7   C6   O1    60.23  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
 NUT  chir_01  C18  C11  N1   C19  positiv
 NUT  chir_02  C11  N    C18  C12  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
 NUT  plan-1  C10  0.020
 NUT  plan-1  C9   0.020
 NUT  plan-1  C3   0.020
 NUT  plan-1  C2   0.020
 NUT  plan-1  C5   0.020
 NUT  plan-1  O1   0.020
 NUT  plan-1  C4   0.020
 NUT  plan-1  C1   0.020
 NUT  plan-1  O    0.020
 NUT  plan-1  H9   0.020
 NUT  plan-1  H10  0.020
 NUT  plan-1  H18  0.020
 NUT  plan-2  C18  0.020
 NUT  plan-2  C19  0.020
 NUT  plan-2  C24  0.020
 NUT  plan-2  C23  0.020
 NUT  plan-2  C22  0.020
 NUT  plan-2  CL1  0.020
 NUT  plan-2  C21  0.020
 NUT  plan-2  C20  0.020
 NUT  plan-2  H23  0.020
 NUT  plan-2  H24  0.020
 NUT  plan-2  H25  0.020
 NUT  plan-2  H26  0.020
 NUT  plan-3  C11  0.020
 NUT  plan-3  C12  0.020
 NUT  plan-3  C17  0.020
 NUT  plan-3  C16  0.020
 NUT  plan-3  C15  0.020
 NUT  plan-3  CL   0.020
 NUT  plan-3  C14  0.020
 NUT  plan-3  C13  0.020
 NUT  plan-3  H30  0.020
 NUT  plan-3  H31  0.020
 NUT  plan-3  H32  0.020
 NUT  plan-3  H33  0.020
 NUT  plan-4  O3   0.020
 NUT  plan-4  C25  0.020
 NUT  plan-4  N2   0.020
 NUT  plan-4  C29  0.020
 NUT  plan-4  C26  0.020
 NUT  plan-4  N1   0.020
 NUT  plan-4  C10  0.020
 NUT  plan-4  C9   0.020
 NUT  plan-4  C18  0.020
 NUT  plan-4  C11  0.020
 NUT  plan-4  N    0.020
 NUT  plan-5  C29  0.020
 NUT  plan-5  C28  0.020
 NUT  plan-5  O2   0.020
 NUT  plan-5  N3   0.020
 NUT  plan-5  C27  0.020
 NUT  plan-5  H3   0.020

