# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 11:17:26 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](CC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1
#
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
 NR7  NR7  'methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate'  ligand  69  39  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NR7
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
 NR7  C13  C   CR16  0  -0.338  -3.7914   1.7343  -1.9327
 NR7  C18  C   C     0   0.748  -6.4178   2.7738   0.4237
 NR7  C16  C   CR6   0   0.325  -3.5353  -0.4871  -0.3050
 NR7  C15  C   CR16  0  -0.355  -4.5157   0.4602  -0.0293
 NR7  C21  C   CH3   0  -0.418  -8.0667   4.2245   1.2636
 NR7  C23  C   C1    0  -0.220  -1.0507  -3.9710   2.0440
 NR7  C24  C   CH2   0  -0.492  -2.0384  -3.5085   3.0675
 NR7  C11  C   CR6   0  -0.009  -2.6506  -0.3286  -1.3741
 NR7  C12  C   CR16  0  -0.316  -2.8196   0.7890  -2.1907
 NR7  C34  C   CR16  0  -0.328   6.2943   1.1691   1.5715
 NR7  C33  C   CR6   0   0.202   5.3110   1.0882   0.5906
 NR7  C2   C   CH1   0  -0.233   1.3945  -3.0164  -0.4973
 NR7  C3   C   CH2   0  -0.497   1.0665  -3.8775   0.7388
 NR7  C4   C   C1    0  -0.175   0.0910  -3.3595   1.7508
 NR7  N5   N   NT    0  -0.463   2.3955  -1.9768  -0.2496
 NR7  C6   C   CR5   0   0.497   0.1938  -2.4227  -1.1631
 NR7  N7   N   NR15  0  -0.613  -0.0582  -2.5815  -2.4829
 NR7  C8   C   CR15  0  -0.120  -1.1674  -1.8539  -2.7913
 NR7  C9   C   CR5   0   0.105  -1.5508  -1.2667  -1.6139
 NR7  N10  N   N     0  -0.419  -0.6943  -1.6362  -0.6130
 NR7  C14  C   CR6   0   0.367  -4.6397   1.5907  -0.8324
 NR7  N17  N   NH1   0  -0.771  -5.5882   2.5939  -0.6368
 NR7  O19  O   O     0  -0.491  -6.5099   2.0531   1.3911
 NR7  O20  O   O2    0  -0.476  -7.1337   3.8820   0.2423
 NR7  N22  N   NH1   0  -0.739  -3.4993  -1.6633   0.4696
 NR7  C25  C   CH2   0  -0.577  -3.3639  -3.0728   2.4334
 NR7  C26  C   C     0   0.541  -3.2849  -1.6986   1.8051
 NR7  O27  O   O     0  -0.482  -3.0851  -0.6972   2.4715
 NR7  C28  C   CH2   0  -0.541   4.4792  -0.8026  -0.8515
 NR7  C29  C   C     0   0.554   3.4430  -1.8797  -1.0974
 NR7  C30  C   CH1   0  -0.373   4.4128  -0.1189   0.5078
 NR7  C31  C   CH2   0  -0.438   2.9522   0.2059   0.7884
 NR7  C32  C   CH2   0  -0.292   2.1586  -1.0793   0.8751
 NR7  C35  C   CR16  0  -0.241   7.1132   2.2860   1.6677
 NR7  C36  C   CR16  0  -0.235   6.9669   3.3462   0.7865
 NR7  C37  C   CR6   0  -0.020   5.9855   3.2598  -0.1894
 NR7  C38  C   CR16  0  -0.281   5.1623   2.1518  -0.2978
 NR7  O39  O   O     0  -0.513   3.5750  -2.6175  -2.0687
 NR7  H47  H   HCR6  0   0.272  -3.8828   2.5989  -2.5790
 NR7  H48  H   HCR6  0   0.285  -5.1933   0.2907   0.7913
 NR7  H50  H   HCH3  0   0.253  -8.5320   5.1506   0.9390
 NR7  H51  H   HCH3  0   0.239  -8.8337   3.4590   1.3794
 NR7  H52  H   HCH3  0   0.239  -7.5729   4.3876   2.2211
 NR7  H54  H   H     0   0.228  -1.3224  -4.8729   1.4978
 NR7  H56  H   HCH2  0   0.248  -2.2502  -4.3255   3.7625
 NR7  H55  H   HCH2  0   0.241  -1.6253  -2.6914   3.6629
 NR7  H46  H   HCR6  0   0.255  -2.1498   0.9354  -3.0285
 NR7  H66  H   HCR6  0   0.257   6.4219   0.3506   2.2691
 NR7  H40  H   HCH1  0   0.294   1.8566  -3.7001  -1.2075
 NR7  H41  H   HCH2  0   0.258   0.6864  -4.8270   0.3542
 NR7  H42  H   HCH2  0   0.256   2.0202  -4.1114   1.2235
 NR7  H43  H   H     0   0.232   0.3496  -2.4575   2.2950
 NR7  H44  H   HNR5  0   0.417   0.4763  -3.1421  -3.1281
 NR7  H45  H   HCR5  0   0.289  -1.5866  -1.8271  -3.7829
 NR7  H49  H   HNH1  0   0.417  -5.6200   3.3064  -1.3510
 NR7  H53  H   HNH1  0   0.403  -3.4511  -2.5367  -0.0313
 NR7  H58  H   HCH2  0   0.252  -3.6984  -3.8231   1.7133
 NR7  H57  H   HCH2  0   0.273  -4.1338  -3.0163   3.2069
 NR7  H59  H   HCH2  0   0.282   5.4589  -1.2551  -1.0163
 NR7  H60  H   HCH2  0   0.271   4.3468  -0.0679  -1.6522
 NR7  H61  H   HCH1  0   0.263   4.7494  -0.8301   1.2697
 NR7  H62  H   HCH2  0   0.261   2.8411   0.7408   1.7327
 NR7  H63  H   HCH2  0   0.239   2.5465   0.8501   0.0028
 NR7  H65  H   HCH2  0   0.273   1.0934  -0.8502   0.9017
 NR7  H64  H   HCH2  0   0.243   2.4095  -1.5923   1.8087
 NR7  H67  H   HCR6  0   0.268   7.8740   2.3338   2.4354
 NR7  H68  H   HCR6  0   0.278   7.6016   4.2190   0.8572
 NR7  H69  H   HCR6  0   0.272   4.4069   2.1224  -1.0732
 NR7  CL1  CL  CL    0  -0.132   5.7805   4.5749  -1.3039

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
 NR7  C31  C32  single    1.513  0.020  1.513
 NR7  C31  C30  single    1.522  0.020  1.522
 NR7  C32  N5   single    1.458  0.020  1.458
 NR7  N7   C8   aromatic  1.362  0.020  1.362
 NR7  N7   C6   aromatic  1.353  0.020  1.353
 NR7  C3   C4   single    1.498  0.020  1.498
 NR7  C3   C2   single    1.542  0.020  1.542
 NR7  C34  C35  aromatic  1.388  0.020  1.388
 NR7  C34  C33  aromatic  1.391  0.020  1.391
 NR7  C35  C36  aromatic  1.386  0.020  1.386
 NR7  C4   C23  double    1.328  0.020  1.328
 NR7  C8   C9   aromatic  1.370  0.020  1.370
 NR7  C33  C30  single    1.507  0.020  1.507
 NR7  C33  C38  aromatic  1.394  0.020  1.394
 NR7  C30  C28  single    1.523  0.020  1.523
 NR7  C36  C37  aromatic  1.387  0.020  1.387
 NR7  N5   C2   single    1.464  0.020  1.464
 NR7  N5   C29  single    1.351  0.020  1.351
 NR7  C2   C6   single    1.496  0.020  1.496
 NR7  C6   N10  aromatic  1.308  0.020  1.308
 NR7  O27  C26  double    1.219  0.020  1.219
 NR7  C38  C37  aromatic  1.385  0.020  1.385
 NR7  C23  C24  single    1.496  0.020  1.496
 NR7  C37  CL1  single    1.736  0.020  1.736
 NR7  C24  C25  single    1.533  0.020  1.533
 NR7  C9   N10  aromatic  1.368  0.020  1.368
 NR7  C9   C11  aromatic  1.465  0.020  1.465
 NR7  C28  C29  single    1.515  0.020  1.515
 NR7  C29  O39  double    1.227  0.020  1.227
 NR7  C26  C25  single    1.513  0.020  1.513
 NR7  C26  N22  single    1.353  0.020  1.353
 NR7  C11  C12  single    1.394  0.020  1.394
 NR7  C11  C16  aromatic  1.397  0.020  1.397
 NR7  C12  C13  aromatic  1.380  0.020  1.380
 NR7  N22  C16  single    1.409  0.020  1.409
 NR7  C13  C14  aromatic  1.397  0.020  1.397
 NR7  C16  C15  single    1.391  0.020  1.391
 NR7  C15  C14  aromatic  1.392  0.020  1.392
 NR7  C14  N17  single    1.394  0.020  1.394
 NR7  O19  C18  double    1.210  0.020  1.210
 NR7  N17  C18  single    1.358  0.020  1.358
 NR7  C18  O20  single    1.332  0.020  1.332
 NR7  O20  C21  single    1.425  0.020  1.425
 NR7  C13  H47  single    0.930  0.020  1.080
 NR7  C15  H48  single    0.930  0.020  1.080
 NR7  C21  H50  single    0.970  0.020  1.090
 NR7  C21  H51  single    0.970  0.020  1.090
 NR7  C21  H52  single    0.970  0.020  1.090
 NR7  C23  H54  single    0.930  0.020  1.080
 NR7  C24  H56  single    0.970  0.020  1.090
 NR7  C24  H55  single    0.970  0.020  1.090
 NR7  C12  H46  single    0.930  0.020  1.080
 NR7  C34  H66  single    0.930  0.020  1.080
 NR7  C2   H40  single    0.970  0.020  1.090
 NR7  C3   H41  single    0.970  0.020  1.090
 NR7  C3   H42  single    0.970  0.020  1.090
 NR7  C4   H43  single    0.930  0.020  1.080
 NR7  N7   H44  single    0.860  0.020  1.020
 NR7  C8   H45  single    0.930  0.020  1.080
 NR7  N17  H49  single    0.860  0.020  1.020
 NR7  N22  H53  single    0.860  0.020  1.020
 NR7  C25  H58  single    0.970  0.020  1.090
 NR7  C25  H57  single    0.970  0.020  1.090
 NR7  C28  H59  single    0.970  0.020  1.090
 NR7  C28  H60  single    0.970  0.020  1.090
 NR7  C30  H61  single    0.970  0.020  1.090
 NR7  C31  H62  single    0.970  0.020  1.090
 NR7  C31  H63  single    0.970  0.020  1.090
 NR7  C32  H65  single    0.970  0.020  1.090
 NR7  C32  H64  single    0.970  0.020  1.090
 NR7  C35  H67  single    0.930  0.020  1.080
 NR7  C36  H68  single    0.930  0.020  1.080
 NR7  C38  H69  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
 NR7  H47  C13  C14  120.05  3.000
 NR7  H47  C13  C12  119.64  3.000
 NR7  C14  C13  C12  120.30  3.000
 NR7  O20  C18  O19  124.31  3.000
 NR7  O20  C18  N17  109.40  3.000
 NR7  O19  C18  N17  126.29  3.000
 NR7  N22  C16  C11  119.96  3.000
 NR7  N22  C16  C15  118.53  3.000
 NR7  C11  C16  C15  121.39  3.000
 NR7  H48  C15  C14  120.73  3.000
 NR7  H48  C15  C16  119.15  3.000
 NR7  C14  C15  C16  120.10  3.000
 NR7  H52  C21  H51  109.31  3.000
 NR7  H52  C21  H50  109.22  3.000
 NR7  H51  C21  H50  109.22  3.000
 NR7  H52  C21  O20  111.65  3.000
 NR7  H51  C21  O20  111.60  3.000
 NR7  H50  C21  O20  105.74  3.000
 NR7  H54  C23  C4   119.03  3.000
 NR7  H54  C23  C24  115.76  3.000
 NR7  C4   C23  C24  125.21  3.000
 NR7  H55  C24  H56  106.60  3.000
 NR7  H55  C24  C25  109.88  3.000
 NR7  H56  C24  C25  107.94  3.000
 NR7  H55  C24  C23  110.77  3.000
 NR7  H56  C24  C23  109.38  3.000
 NR7  C25  C24  C23  112.08  3.000
 NR7  C9   C11  C12  120.55  3.000
 NR7  C12  C11  C16  117.54  3.000
 NR7  C9   C11  C16  121.87  3.000
 NR7  H46  C12  C11  119.11  3.000
 NR7  H46  C12  C13  119.19  3.000
 NR7  C11  C12  C13  121.66  3.000
 NR7  H66  C34  C35  119.60  3.000
 NR7  H66  C34  C33  119.57  3.000
 NR7  C35  C34  C33  120.84  3.000
 NR7  C38  C33  C30  120.84  3.000
 NR7  C38  C33  C34  118.71  3.000
 NR7  C30  C33  C34  120.44  3.000
 NR7  H40  C2   C6   107.43  3.000
 NR7  H40  C2   N5   105.43  3.000
 NR7  C6   C2   N5   110.01  3.000
 NR7  H40  C2   C3   105.22  3.000
 NR7  C6   C2   C3   114.06  3.000
 NR7  N5   C2   C3   113.98  3.000
 NR7  H42  C3   H41  105.85  3.000
 NR7  H42  C3   C4   110.00  3.000
 NR7  H41  C3   C4   108.17  3.000
 NR7  H42  C3   C2   106.79  3.000
 NR7  H41  C3   C2   106.09  3.000
 NR7  C4   C3   C2   119.15  3.000
 NR7  H43  C4   C3   118.11  3.000
 NR7  H43  C4   C23  118.50  3.000
 NR7  C3   C4   C23  123.35  3.000
 NR7  C32  N5   C29  124.45  3.000
 NR7  C29  N5   C2   118.35  3.000
 NR7  C32  N5   C2   117.15  3.000
 NR7  N10  C6   N7   110.77  3.000
 NR7  N10  C6   C2   126.63  3.000
 NR7  N7   C6   C2   122.48  3.000
 NR7  H44  N7   C8   125.73  3.000
 NR7  H44  N7   C6   126.22  3.000
 NR7  C8   N7   C6   108.05  3.000
 NR7  H45  C8   C9   132.19  3.000
 NR7  H45  C8   N7   122.60  3.000
 NR7  C9   C8   N7   105.20  3.000
 NR7  N10  C9   C8   109.73  3.000
 NR7  N10  C9   C11  121.54  3.000
 NR7  C8   C9   C11  128.67  3.000
 NR7  C9   N10  C6   106.25  3.000
 NR7  N17  C14  C15  124.33  3.000
 NR7  N17  C14  C13  116.72  3.000
 NR7  C15  C14  C13  118.93  3.000
 NR7  H49  N17  C14  115.47  3.000
 NR7  H49  N17  C18  116.09  3.000
 NR7  C14  N17  C18  128.33  3.000
 NR7  C21  O20  C18  117.02  3.000
 NR7  H53  N22  C26  117.40  3.000
 NR7  H53  N22  C16  116.84  3.000
 NR7  C26  N22  C16  124.65  3.000
 NR7  H57  C25  H58  106.64  3.000
 NR7  H57  C25  C26  106.48  3.000
 NR7  H58  C25  C26  111.47  3.000
 NR7  H57  C25  C24  109.34  3.000
 NR7  H58  C25  C24  110.02  3.000
 NR7  C26  C25  C24  112.64  3.000
 NR7  O27  C26  C25  121.84  3.000
 NR7  C25  C26  N22  115.17  3.000
 NR7  O27  C26  N22  122.95  3.000
 NR7  H60  C28  H59  106.04  3.000
 NR7  H60  C28  C30  110.26  3.000
 NR7  H59  C28  C30  111.09  3.000
 NR7  H60  C28  C29  106.00  3.000
 NR7  H59  C28  C29  107.14  3.000
 NR7  C30  C28  C29  115.74  3.000
 NR7  O39  C29  C28  118.85  3.000
 NR7  O39  C29  N5   122.48  3.000
 NR7  C28  C29  N5   118.66  3.000
 NR7  H61  C30  C31  107.77  3.000
 NR7  H61  C30  C28  108.42  3.000
 NR7  C31  C30  C28  107.58  3.000
 NR7  H61  C30  C33  107.39  3.000
 NR7  C28  C30  C33  112.50  3.000
 NR7  C31  C30  C33  113.01  3.000
 NR7  H63  C31  H62  107.16  3.000
 NR7  H63  C31  C32  110.30  3.000
 NR7  H62  C31  C32  108.27  3.000
 NR7  H63  C31  C30  110.43  3.000
 NR7  H62  C31  C30  111.21  3.000
 NR7  C32  C31  C30  109.43  3.000
 NR7  H64  C32  H65  107.57  3.000
 NR7  H64  C32  C31  109.08  3.000
 NR7  H65  C32  C31  109.60  3.000
 NR7  H64  C32  N5   109.40  3.000
 NR7  H65  C32  N5   107.87  3.000
 NR7  C31  C32  N5   113.16  3.000
 NR7  H67  C35  C36  119.44  3.000
 NR7  H67  C35  C34  119.97  3.000
 NR7  C36  C35  C34  120.59  3.000
 NR7  H68  C36  C37  120.78  3.000
 NR7  H68  C36  C35  120.91  3.000
 NR7  C37  C36  C35  118.32  3.000
 NR7  C38  C37  C36  121.72  3.000
 NR7  C38  C37  CL1  119.06  3.000
 NR7  C36  C37  CL1  119.22  3.000
 NR7  H69  C38  C37  119.51  3.000
 NR7  H69  C38  C33  120.67  3.000
 NR7  C37  C38  C33  119.82  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
 NR7  CONST_01  C9   C11  C12  C13   180.00   0.0  0
 NR7  CONST_02  C16  C11  C12  C13     0.00   0.0  0
 NR7  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 NR7  CONST_06  C9   C11  C16  C15   180.00   0.0  0
 NR7  CONST_07  C12  C11  C16  C15     0.00   0.0  0
 NR7  CONST_08  C12  C13  C14  C15     0.00   0.0  0
 NR7  CONST_09  N7   C8   C9   C11   180.00   0.0  0
 NR7  CONST_10  C6   N10  C9   C11   180.00   0.0  0
 NR7  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 NR7  CONST_12  C14  C15  C16  C11     0.00   0.0  0
 NR7  CONST_15  C37  C36  C35  C34     0.00   0.0  0
 NR7  CONST_16  C37  C38  C33  C34     0.00   0.0  0
 NR7  CONST_17  C36  C35  C34  C33     0.00   0.0  0
 NR7  CONST_18  C36  C37  C38  C33     0.00   0.0  0
 NR7  CONST_19  C9   C8   N7   C6      0.00   0.0  0
 NR7  CONST_20  C8   C9   N10  C6      0.00   0.0  0
 NR7  CONST_21  N10  C9   C8   N7      0.00   0.0  0
 NR7  CONST_22  C9   N10  C6   N7      0.00   0.0  0
 NR7  CONST_23  N10  C6   N7   C8      0.00   0.0  0
 NR7  CONST_24  C38  C33  C34  C35     0.00   0.0  0
 NR7  CONST_25  C38  C37  C36  C35     0.00   0.0  0
 NR7  CONST_26  C35  C34  C33  C30   180.00   0.0  0
 NR7  CONST_27  C37  C38  C33  C30   180.00   0.0  0
 NR7  CONST_28  C25  C26  N22  C16   180.00   0.0  0
 NR7  CONST_31  C3   C4   C23  C24   180.00   0.0  0
 NR7  CONST_32  C28  C29  N5   C2    180.00   0.0  0
 NR7  CONST_33  C32  N5   C29  C28     0.00   0.0  0
 NR7  CONST_34  N17  C14  C15  C16   180.00   0.0  0
 NR7  CONST_35  N17  C14  C13  C12   180.00   0.0  0
 NR7  CONST_36  CL1  C37  C38  C33   180.00   0.0  0
 NR7  CONST_37  C35  C36  C37  CL1   180.00   0.0  0
 NR7  CONST_38  O27  C26  N22  C16     0.00   0.0  0
 NR7  CONST_39  O39  C29  N5   C2      0.00   0.0  0
 NR7  CONST_40  O39  C29  N5   C32   180.00   0.0  0
 NR7  CONST_41  H48  C15  C14  C13   180.00   0.0  0
 NR7  CONST_42  H46  C12  C11  C16   180.00   0.0  0
 NR7  CONST_43  H47  C13  C14  C15   180.00   0.0  0
 NR7  CONST_44  H45  C8   C9   C11     0.00   0.0  0
 NR7  CONST_45  H68  C36  C35  C34   180.00   0.0  0
 NR7  CONST_46  H69  C38  C33  C34   180.00   0.0  0
 NR7  CONST_47  H67  C35  C34  C33   180.00   0.0  0
 NR7  CONST_48  H44  N7   C6   C2      0.00   0.0  0
 NR7  CONST_49  H66  C34  C33  C30     0.00   0.0  0
 NR7  CONST_51  H43  C4   C23  C24     0.00   0.0  0
 NR7  CONST_52  H54  C23  C4   C3      0.00   0.0  0
 NR7  CONST_53  C18  N17  C14  C13   180.00   0.0  0
 NR7  CONST_54  C15  C14  N17  C18     0.00   0.0  0
 NR7  CONST_55  H49  N17  C14  C13     0.00   0.0  0
 NR7  CONST_56  O19  C18  N17  C14     0.00   0.0  0
 NR7  CONST_57  O20  C18  N17  C14   180.00   0.0  0
 NR7  Var_01    C2   C3   C4   C23   118.62  30.0  1
 NR7  Var_02    C26  C25  C24  C23   -77.68  30.0  1
 NR7  Var_03    N22  C26  C25  C24   117.77  30.0  1
 NR7  Var_04    C31  C32  N5   C2   -160.78  30.0  1
 NR7  Var_05    C25  C24  C23  C4    113.72  30.0  1
 NR7  Var_06    C30  C31  C32  N5    -49.76  30.0  1
 NR7  Var_07    C30  C28  C29  N5     13.08  30.0  1
 NR7  Var_08    H50  C21  O20  C18   179.28  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
 NR7  chir_01  C2   C3   N5   C6   positiv
 NR7  chir_02  C30  C31  C33  C28  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
 NR7  plan-1  C11  0.020
 NR7  plan-1  C2   0.020
 NR7  plan-1  C6   0.020
 NR7  plan-1  N7   0.020
 NR7  plan-1  C8   0.020
 NR7  plan-1  C9   0.020
 NR7  plan-1  N10  0.020
 NR7  plan-1  H44  0.020
 NR7  plan-1  H45  0.020
 NR7  plan-2  C23  0.020
 NR7  plan-2  C24  0.020
 NR7  plan-2  C3   0.020
 NR7  plan-2  C4   0.020
 NR7  plan-2  H54  0.020
 NR7  plan-2  H43  0.020
 NR7  plan-3  C18  0.020
 NR7  plan-3  N17  0.020
 NR7  plan-3  O19  0.020
 NR7  plan-3  O20  0.020
 NR7  plan-4  C13  0.020
 NR7  plan-4  C16  0.020
 NR7  plan-4  C15  0.020
 NR7  plan-4  C11  0.020
 NR7  plan-4  C12  0.020
 NR7  plan-4  C9   0.020
 NR7  plan-4  C14  0.020
 NR7  plan-4  N17  0.020
 NR7  plan-4  N22  0.020
 NR7  plan-4  H47  0.020
 NR7  plan-4  H48  0.020
 NR7  plan-4  H46  0.020
 NR7  plan-5  C34  0.020
 NR7  plan-5  C33  0.020
 NR7  plan-5  C30  0.020
 NR7  plan-5  C35  0.020
 NR7  plan-5  C36  0.020
 NR7  plan-5  C37  0.020
 NR7  plan-5  C38  0.020
 NR7  plan-5  H66  0.020
 NR7  plan-5  H67  0.020
 NR7  plan-5  H68  0.020
 NR7  plan-5  H69  0.020
 NR7  plan-5  CL1  0.020
 NR7  plan-6  C16  0.020
 NR7  plan-6  N22  0.020
 NR7  plan-6  C25  0.020
 NR7  plan-6  C26  0.020
 NR7  plan-6  O27  0.020
 NR7  plan-6  H53  0.020
 NR7  plan-7  C18  0.020
 NR7  plan-7  C14  0.020
 NR7  plan-7  N17  0.020
 NR7  plan-7  H49  0.020
 NR7  plan-8  C2   0.020
 NR7  plan-8  N5   0.020
 NR7  plan-8  C28  0.020
 NR7  plan-8  C29  0.020
 NR7  plan-8  C32  0.020
 NR7  plan-8  O39  0.020

