# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 15:01:56 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-methyl-3-[(6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CCC(/C)=C\CC1=C(C)Nc2ccccc2C1=O
#
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
 0NI  0NI  "Aurachin D"  ligand  60  27  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0NI
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
 0NI  N    N  NR16  0  -0.744  88.1706  116.0107   98.1114
 0NI  C    C  CH3   0  -0.747  89.3301  117.0573   99.9385
 0NI  O    O  O     0  -0.473  84.4933  116.4042   99.7209
 0NI  C1   C  CR6   0   0.313  88.0448  116.6027   99.3232
 0NI  C10  C  CH2   0  -0.612  86.6588  117.4988  101.2204
 0NI  C11  C  C1    0  -0.260  86.8401  118.9871  101.0918
 0NI  C12  C  C     0   0.120  85.8982  119.9345  101.0572
 0NI  C13  C  CH3   0  -0.715  86.2838  121.3805  100.9217
 0NI  C14  C  CH2   0  -0.497  84.4216  119.6652  101.1369
 0NI  C15  C  CH2   0  -0.486  83.6754  120.0466   99.8476
 0NI  C16  C  C1    0  -0.259  82.2317  119.6620   99.9284
 0NI  C17  C  C     0   0.105  81.5191  118.9203   99.0758
 0NI  C18  C  CH3   0  -0.737  82.0500  118.3481   97.7938
 0NI  C19  C  CH2   0  -0.479  80.0784  118.6012   99.3765
 0NI  C2   C  CR6   0  -0.138  86.8160  116.7827   99.9004
 0NI  C20  C  CH2   0  -0.492  79.8315  117.1060   99.6360
 0NI  C21  C  C1    0  -0.251  78.3988  116.8333   99.9708
 0NI  C22  C  C     0   0.080  77.8856  116.4685  101.1492
 0NI  C23  C  CH3   0  -0.718  78.6842  116.2369  102.3979
 0NI  C24  C  CH3   0  -0.703  76.4080  116.2610  101.3166
 0NI  C3   C  CR6   0   0.421  85.6224  116.3142   99.2300
 0NI  C4   C  CR66  0  -0.107  85.8197  115.7088   97.9084
 0NI  C5   C  CR16  0  -0.301  84.7292  115.2566   97.1515
 0NI  C6   C  CR16  0  -0.256  84.9153  114.6926   95.9110
 0NI  C7   C  CR16  0  -0.254  86.2114  114.5625   95.3946
 0NI  C8   C  CR16  0  -0.313  87.3001  114.9933   96.1150
 0NI  C9   C  CR66  0   0.368  87.1064  115.5728   97.3778
 0NI  H1   H  HCH3  0   0.267  89.2711  117.0823  101.0232
 0NI  H2   H  HCH3  0   0.268  90.1557  116.4018   99.6611
 0NI  H3   H  HCH3  0   0.274  89.5785  118.0639   99.5978
 0NI  H4   H  HCH2  0   0.266  85.6798  117.2572  101.6295
 0NI  H5   H  HCH2  0   0.254  87.3870  117.1192  101.9424
 0NI  H6   H  H     0   0.223  87.8732  119.3163  101.0083
 0NI  H9   H  HCH3  0   0.229  85.8498  121.9772  101.7282
 0NI  H10  H  HCH3  0   0.237  87.3649  121.5142  100.9464
 0NI  H11  H  HCH3  0   0.235  85.9186  121.8118   99.9866
 0NI  H12  H  HCH2  0   0.225  83.9958  120.2386  101.9682
 0NI  H13  H  HCH2  0   0.242  84.2271  118.6144  101.3473
 0NI  H14  H  HCH2  0   0.235  84.1705  119.5741   98.9979
 0NI  H15  H  HCH2  0   0.232  83.7545  121.1271   99.6904
 0NI  H16  H  H     0   0.217  81.7178  120.0269  100.8162
 0NI  H19  H  HCH3  0   0.240  83.0528  118.6929   97.5525
 0NI  H20  H  HCH3  0   0.242  82.0794  117.2567   97.8267
 0NI  H21  H  HCH3  0   0.232  81.3955  118.6151   96.9606
 0NI  H22  H  HCH2  0   0.233  79.7493  119.1660  100.2522
 0NI  H23  H  HCH2  0   0.223  79.4464  118.9218   98.5401
 0NI  H25  H  HCH2  0   0.232  80.1002  116.5344   98.7428
 0NI  H26  H  HCH2  0   0.235  80.5022  116.7691  100.4286
 0NI  H27  H  H     0   0.219  77.7026  116.9802   99.1473
 0NI  H30  H  HCH3  0   0.233  78.3522  116.9100  103.1925
 0NI  H31  H  HCH3  0   0.233  78.5281  115.2215  102.7710
 0NI  H32  H  HCH3  0   0.239  79.7541  116.3831  102.2669
 0NI  H33  H  HCH3  0   0.229  76.0038  116.9269  102.0836
 0NI  H34  H  HCH3  0   0.235  75.8597  116.4399  100.3919
 0NI  H35  H  HCH3  0   0.229  76.1909  115.2421  101.6479
 0NI  H36  H  HCR6  0   0.262  83.7328  115.3596   97.5604
 0NI  H37  H  HCR6  0   0.257  84.0671  114.3490   95.3342
 0NI  H38  H  HCR6  0   0.265  86.3611  114.1177   94.4194
 0NI  H39  H  HCR6  0   0.275  88.3027  114.8916   95.7174
 0NI  H24  H  HNR6  0   0.420  89.0961  115.8934   97.7246

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
 0NI  C6   C7   aromatic  1.401  0.020  1.401
 0NI  C6   C5   aromatic  1.375  0.020  1.375
 0NI  C7   C8   aromatic  1.375  0.020  1.375
 0NI  C5   C4   aromatic  1.402  0.020  1.402
 0NI  C8   C9   aromatic  1.403  0.020  1.403
 0NI  C4   C9   aromatic  1.398  0.020  1.398
 0NI  C4   C3   single    1.467  0.020  1.467
 0NI  C9   N    single    1.365  0.020  1.365
 0NI  O    C3   double    1.234  0.020  1.234
 0NI  C3   C2   single    1.447  0.020  1.447
 0NI  N    C1   single    1.355  0.020  1.355
 0NI  C13  C12  single    1.503  0.020  1.503
 0NI  C18  C17  single    1.501  0.020  1.501
 0NI  C1   C2   double    1.370  0.020  1.370
 0NI  C1   C    single    1.496  0.020  1.496
 0NI  C2   C10  single    1.510  0.020  1.510
 0NI  C15  C16  single    1.496  0.020  1.496
 0NI  C15  C14  single    1.538  0.020  1.538
 0NI  C17  C19  single    1.506  0.020  1.506
 0NI  C17  C16  double    1.336  0.020  1.336
 0NI  C12  C11  double    1.336  0.020  1.336
 0NI  C12  C14  single    1.503  0.020  1.503
 0NI  C19  C20  single    1.538  0.020  1.538
 0NI  C11  C10  single    1.505  0.020  1.505
 0NI  C20  C21  single    1.496  0.020  1.496
 0NI  C21  C22  double    1.336  0.020  1.336
 0NI  C24  C22  single    1.501  0.020  1.501
 0NI  C22  C23  single    1.500  0.020  1.500
 0NI  C    H1   single    0.970  0.020  1.090
 0NI  C    H2   single    0.970  0.020  1.090
 0NI  C    H3   single    0.970  0.020  1.090
 0NI  C10  H4   single    0.970  0.020  1.090
 0NI  C10  H5   single    0.970  0.020  1.090
 0NI  C11  H6   single    0.930  0.020  1.080
 0NI  C13  H9   single    0.970  0.020  1.090
 0NI  C13  H10  single    0.970  0.020  1.090
 0NI  C13  H11  single    0.970  0.020  1.090
 0NI  C14  H12  single    0.970  0.020  1.090
 0NI  C14  H13  single    0.970  0.020  1.090
 0NI  C15  H14  single    0.970  0.020  1.090
 0NI  C15  H15  single    0.970  0.020  1.090
 0NI  C16  H16  single    0.930  0.020  1.080
 0NI  C18  H19  single    0.970  0.020  1.090
 0NI  C18  H20  single    0.970  0.020  1.090
 0NI  C18  H21  single    0.970  0.020  1.090
 0NI  C19  H22  single    0.970  0.020  1.090
 0NI  C19  H23  single    0.970  0.020  1.090
 0NI  C20  H25  single    0.970  0.020  1.090
 0NI  C20  H26  single    0.970  0.020  1.090
 0NI  C21  H27  single    0.930  0.020  1.080
 0NI  C23  H30  single    0.970  0.020  1.090
 0NI  C23  H31  single    0.970  0.020  1.090
 0NI  C23  H32  single    0.970  0.020  1.090
 0NI  C24  H33  single    0.970  0.020  1.090
 0NI  C24  H34  single    0.970  0.020  1.090
 0NI  C24  H35  single    0.970  0.020  1.090
 0NI  C5   H36  single    0.930  0.020  1.080
 0NI  C6   H37  single    0.930  0.020  1.080
 0NI  C7   H38  single    0.930  0.020  1.080
 0NI  C8   H39  single    0.930  0.020  1.080
 0NI  N    H24  single    0.860  0.020  1.020

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
 0NI  H24  N    C9   118.13  3.000
 0NI  H24  N    C1   118.59  3.000
 0NI  C9   N    C1   123.28  3.000
 0NI  H3   C    H2   107.63  3.000
 0NI  H3   C    H1   107.63  3.000
 0NI  H2   C    H1   108.00  3.000
 0NI  H3   C    C1   110.33  3.000
 0NI  H2   C    C1   111.30  3.000
 0NI  H1   C    C1   111.77  3.000
 0NI  C2   C1   C    123.90  3.000
 0NI  C    C1   N    114.90  3.000
 0NI  C2   C1   N    121.19  3.000
 0NI  H5   C10  H4   105.90  3.000
 0NI  H5   C10  C2   110.08  3.000
 0NI  H4   C10  C2   108.48  3.000
 0NI  H5   C10  C11  108.63  3.000
 0NI  H4   C10  C11  111.11  3.000
 0NI  C2   C10  C11  112.44  3.000
 0NI  H6   C11  C12  116.94  3.000
 0NI  H6   C11  C10  114.86  3.000
 0NI  C12  C11  C10  128.20  3.000
 0NI  C14  C12  C13  115.42  3.000
 0NI  C14  C12  C11  124.34  3.000
 0NI  C13  C12  C11  120.24  3.000
 0NI  H11  C13  H10  107.61  3.000
 0NI  H11  C13  H9   106.45  3.000
 0NI  H10  C13  H9   108.07  3.000
 0NI  H11  C13  C12  111.80  3.000
 0NI  H10  C13  C12  111.76  3.000
 0NI  H9   C13  C12  110.91  3.000
 0NI  H13  C14  H12  106.79  3.000
 0NI  H13  C14  C15  108.34  3.000
 0NI  H12  C14  C15  108.52  3.000
 0NI  H13  C14  C12  111.01  3.000
 0NI  H12  C14  C12  109.15  3.000
 0NI  C15  C14  C12  112.82  3.000
 0NI  H15  C15  H14  106.43  3.000
 0NI  H15  C15  C16  109.34  3.000
 0NI  H14  C15  C16  111.63  3.000
 0NI  H15  C15  C14  109.28  3.000
 0NI  H14  C15  C14  108.99  3.000
 0NI  C16  C15  C14  111.05  3.000
 0NI  H16  C16  C17  117.05  3.000
 0NI  H16  C16  C15  114.41  3.000
 0NI  C17  C16  C15  128.53  3.000
 0NI  C19  C17  C18  115.35  3.000
 0NI  C19  C17  C16  120.03  3.000
 0NI  C18  C17  C16  124.62  3.000
 0NI  H21  C18  H20  106.46  3.000
 0NI  H21  C18  H19  107.79  3.000
 0NI  H20  C18  H19  107.37  3.000
 0NI  H21  C18  C17  110.27  3.000
 0NI  H20  C18  C17  111.39  3.000
 0NI  H19  C18  C17  113.26  3.000
 0NI  H23  C19  H22  106.66  3.000
 0NI  H23  C19  C20  108.69  3.000
 0NI  H22  C19  C20  108.60  3.000
 0NI  H23  C19  C17  109.71  3.000
 0NI  H22  C19  C17  109.79  3.000
 0NI  C20  C19  C17  113.17  3.000
 0NI  C3   C2   C10  118.21  3.000
 0NI  C10  C2   C1   121.61  3.000
 0NI  C3   C2   C1   120.16  3.000
 0NI  H26  C20  H25  106.30  3.000
 0NI  H26  C20  C21  111.69  3.000
 0NI  H25  C20  C21  108.82  3.000
 0NI  H26  C20  C19  108.91  3.000
 0NI  H25  C20  C19  109.33  3.000
 0NI  C21  C20  C19  111.64  3.000
 0NI  H27  C21  C22  117.29  3.000
 0NI  H27  C21  C20  114.74  3.000
 0NI  C22  C21  C20  127.94  3.000
 0NI  C24  C22  C23  114.19  3.000
 0NI  C23  C22  C21  124.87  3.000
 0NI  C24  C22  C21  120.94  3.000
 0NI  H32  C23  H31  107.85  3.000
 0NI  H32  C23  H30  107.67  3.000
 0NI  H31  C23  H30  106.29  3.000
 0NI  H32  C23  C22  113.74  3.000
 0NI  H31  C23  C22  110.58  3.000
 0NI  H30  C23  C22  110.39  3.000
 0NI  H35  C24  H34  108.08  3.000
 0NI  H35  C24  H33  106.35  3.000
 0NI  H34  C24  H33  108.02  3.000
 0NI  H35  C24  C22  110.98  3.000
 0NI  H34  C24  C22  112.20  3.000
 0NI  H33  C24  C22  110.97  3.000
 0NI  C4   C3   C2   116.11  3.000
 0NI  C2   C3   O    123.14  3.000
 0NI  C4   C3   O    120.75  3.000
 0NI  C9   C4   C5   118.65  3.000
 0NI  C9   C4   C3   120.38  3.000
 0NI  C5   C4   C3   120.98  3.000
 0NI  H36  C5   C6   120.30  3.000
 0NI  H36  C5   C4   118.78  3.000
 0NI  C6   C5   C4   120.92  3.000
 0NI  H37  C6   C7   119.95  3.000
 0NI  H37  C6   C5   120.34  3.000
 0NI  C7   C6   C5   119.71  3.000
 0NI  H38  C7   C8   119.44  3.000
 0NI  H38  C7   C6   119.88  3.000
 0NI  C8   C7   C6   120.68  3.000
 0NI  H39  C8   C9   119.80  3.000
 0NI  H39  C8   C7   120.74  3.000
 0NI  C9   C8   C7   119.46  3.000
 0NI  C8   C9   C4   120.58  3.000
 0NI  C4   C9   N    118.84  3.000
 0NI  C8   C9   N    120.58  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
 0NI  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 0NI  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 0NI  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 0NI  CONST_04  C8   C9   C4   C5      0.00   0.0  0
 0NI  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 0NI  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 0NI  CONST_07  H39  C8   C9   N       0.00   0.0  0
 0NI  CONST_08  H36  C5   C4   C3      0.00   0.0  0
 0NI  CONST_09  H37  C6   C5   C4    180.00   0.0  0
 0NI  CONST_10  H39  C8   C9   C4    180.00   0.0  0
 0NI  CONST_11  H38  C7   C6   C5    180.00   0.0  0
 0NI  CONST_12  H39  C8   C7   C6    180.00   0.0  0
 0NI  CONST_13  H36  C5   C6   C7    180.00   0.0  0
 0NI  CONST_14  H37  C6   C7   C8    180.00   0.0  0
 0NI  CONST_15  H38  C7   C8   C9    180.00   0.0  0
 0NI  CONST_16  H36  C5   C4   C9    180.00   0.0  0
 0NI  Var_01    C3   C2   C1   N       1.26  30.0  1
 0NI  Var_02    C8   C9   N    C1    178.60  30.0  1
 0NI  Var_03    C4   C9   N    C1     -1.56  30.0  1
 0NI  Var_04    C4   C3   C2   C1     -2.52  30.0  1
 0NI  Var_05    C5   C4   C3   C2   -178.09  30.0  1
 0NI  Var_06    C9   C4   C3   C2      1.86  30.0  1
 0NI  Var_07    C9   N    C1   C2      0.89  30.0  1
 0NI  Var_08    C10  C2   C1   N    -177.09  30.0  1
 0NI  Var_09    C9   N    C1   C    -177.74  30.0  1
 0NI  Var_10    C3   C2   C1   C     179.76  30.0  1
 0NI  Var_11    C5   C4   C3   O       2.07  30.0  1
 0NI  Var_12    C9   C4   C3   O    -177.99  30.0  1
 0NI  Var_13    C1   C2   C3   O     177.31  30.0  1
 0NI  Var_14    C4   C3   C2   C10   175.89  30.0  1
 0NI  Var_15    H24  N    C1   C2   -179.68  30.0  1
 0NI  Var_16    H24  N    C9   C4    179.01  30.0  1
 0NI  Var_17    H24  N    C9   C8     -0.83  30.0  1
 0NI  Var_18    C10  C2   C1   C       1.40  30.0  1
 0NI  Var_19    C10  C2   C3   O      -4.28  30.0  1
 0NI  Var_20    C11  C10  C2   C1     74.20  30.0  3
 0NI  Var_21    C3   C2   C10  C11  -104.18  30.0  2
 0NI  Var_22    H1   C    C1   N    -153.22  30.0  3
 0NI  Var_23    H2   C    C1   N     -32.36  30.0  3
 0NI  Var_24    H3   C    C1   N      87.06  30.0  3
 0NI  Var_25    H24  N    C1   C       1.70  30.0  1
 0NI  Var_26    H4   C10  C2   C1   -162.51  30.0  3
 0NI  Var_27    H5   C10  C2   C1    -47.06  30.0  3
 0NI  Var_28    H1   C    C1   C2     28.19  30.0  3
 0NI  Var_29    H2   C    C1   C2    149.05  30.0  3
 0NI  Var_30    H3   C    C1   C2    -91.53  30.0  3
 0NI  Var_31    H4   C10  C2   C3     19.11  30.0  3
 0NI  Var_32    H5   C10  C2   C3    134.55  30.0  3
 0NI  Var_33    C2   C10  C11  C12   101.99  30.0  3
 0NI  Var_34    H6   C11  C10  C2    -77.40  30.0  1
 0NI  Var_35    C13  C12  C11  C10  -179.95   0.0  2
 0NI  Var_36    C14  C12  C11  C10    -0.38   0.0  2
 0NI  Var_37    C18  C17  C16  C15    -2.32   0.0  2
 0NI  Var_38    C19  C17  C16  C15   177.42   0.0  2
 0NI  Var_39    C24  C22  C21  C20   178.76   0.0  2
 0NI  Var_40    C23  C22  C21  C20    -0.96   0.0  2
 0NI  Var_41    C15  C14  C12  C11  -114.93  30.0  3
 0NI  Var_42    C16  C15  C14  C12   175.45  30.0  2
 0NI  Var_43    C15  C14  C12  C13    64.66  30.0  3
 0NI  Var_44    C17  C16  C15  C14  -126.33  30.0  3
 0NI  Var_45    C20  C19  C17  C16  -113.78  30.0  3
 0NI  Var_46    C21  C20  C19  C17   178.30  30.0  3
 0NI  Var_47    C20  C19  C17  C18    65.98  30.0  3
 0NI  Var_48    C22  C21  C20  C19  -109.88  30.0  3
 0NI  Var_49    H6   C11  C12  C13    -0.57   0.0  2
 0NI  Var_50    H6   C11  C12  C14   179.00   0.0  2
 0NI  Var_51    H16  C16  C17  C18   179.11   0.0  2
 0NI  Var_52    H16  C16  C17  C19    -1.16   0.0  2
 0NI  Var_53    H27  C21  C22  C23  -179.22   0.0  2
 0NI  Var_54    H27  C21  C22  C24     0.51   0.0  2
 0NI  Var_55    H9   C13  C12  C11  -125.44  30.0  3
 0NI  Var_56    H10  C13  C12  C11    -4.78  30.0  3
 0NI  Var_57    H11  C13  C12  C11   115.91  30.0  3
 0NI  Var_58    H12  C14  C12  C11   124.34  30.0  3
 0NI  Var_59    H13  C14  C12  C11     6.89  30.0  3
 0NI  Var_60    H4   C10  C11  C12   -19.82  30.0  3
 0NI  Var_61    H5   C10  C11  C12  -135.93  30.0  3
 0NI  Var_62    H14  C15  C14  C12    52.08  30.0  2
 0NI  Var_63    H15  C15  C14  C12   -63.85  30.0  2
 0NI  Var_64    H12  C14  C12  C13   -56.07  30.0  3
 0NI  Var_65    H13  C14  C12  C13  -173.52  30.0  3
 0NI  Var_66    H16  C16  C15  C14    52.28  30.0  3
 0NI  Var_67    H9   C13  C12  C14    54.95  30.0  3
 0NI  Var_68    H10  C13  C12  C14   175.61  30.0  3
 0NI  Var_69    H11  C13  C12  C14   -63.69  30.0  3
 0NI  Var_70    H12  C14  C15  C16   -63.46  30.0  3
 0NI  Var_71    H13  C14  C15  C16    52.14  30.0  3
 0NI  Var_72    H19  C18  C17  C16    -6.97  30.0  3
 0NI  Var_73    H20  C18  C17  C16   114.18  30.0  3
 0NI  Var_74    H21  C18  C17  C16  -127.85  30.0  3
 0NI  Var_75    H22  C19  C17  C16     7.73  30.0  3
 0NI  Var_76    H23  C19  C17  C16   124.65  30.0  3
 0NI  Var_77    H25  C20  C19  C17   -61.24  30.0  3
 0NI  Var_78    H26  C20  C19  C17    54.52  30.0  3
 0NI  Var_79    H14  C15  C16  C17    -4.48  30.0  1
 0NI  Var_80    H15  C15  C16  C17   113.01  30.0  1
 0NI  Var_81    H22  C19  C17  C18  -172.50  30.0  3
 0NI  Var_82    H23  C19  C17  C18   -55.59  30.0  3
 0NI  Var_83    H19  C18  C17  C19   173.28  30.0  3
 0NI  Var_84    H20  C18  C17  C19   -65.56  30.0  3
 0NI  Var_85    H21  C18  C17  C19    52.40  30.0  3
 0NI  Var_86    H27  C21  C20  C19    68.41  30.0  3
 0NI  Var_87    H22  C19  C20  C21    56.12  30.0  1
 0NI  Var_88    H23  C19  C20  C21   -59.55  30.0  1
 0NI  Var_89    H33  C24  C22  C21  -120.84  30.0  3
 0NI  Var_90    H34  C24  C22  C21     0.11  30.0  3
 0NI  Var_91    H35  C24  C22  C21   121.13  30.0  3
 0NI  Var_92    H30  C23  C22  C21   120.52  30.0  3
 0NI  Var_93    H31  C23  C22  C21  -122.14  30.0  3
 0NI  Var_94    H32  C23  C22  C21    -0.62  30.0  3
 0NI  Var_95    H25  C20  C21  C22   129.36  30.0  1
 0NI  Var_96    H26  C20  C21  C22    12.32  30.0  1
 0NI  Var_97    H33  C24  C22  C23    58.91  30.0  3
 0NI  Var_98    H34  C24  C22  C23   179.86  30.0  3
 0NI  Var_99    H35  C24  C22  C23   -59.12  30.0  3
 0NI  Var_100   H30  C23  C22  C24   -59.22  30.0  3
 0NI  Var_101   H31  C23  C22  C24    58.12  30.0  3
 0NI  Var_102   H32  C23  C22  C24   179.64  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
 0NI  plan-1  O    0.020
 0NI  plan-1  C2   0.020
 0NI  plan-1  C3   0.020
 0NI  plan-1  C4   0.020
 0NI  plan-2  N    0.020
 0NI  plan-2  C3   0.020
 0NI  plan-2  C4   0.020
 0NI  plan-2  C5   0.020
 0NI  plan-2  C6   0.020
 0NI  plan-2  C7   0.020
 0NI  plan-2  C8   0.020
 0NI  plan-2  C9   0.020
 0NI  plan-2  H36  0.020
 0NI  plan-2  H37  0.020
 0NI  plan-2  H38  0.020
 0NI  plan-2  H39  0.020
 0NI  plan-3  N    0.020
 0NI  plan-3  C1   0.020
 0NI  plan-3  C9   0.020
 0NI  plan-3  H24  0.020
 0NI  plan-4  C15  0.020
 0NI  plan-4  C16  0.020
 0NI  plan-4  C17  0.020
 0NI  plan-4  C18  0.020
 0NI  plan-4  C19  0.020
 0NI  plan-4  H16  0.020
 0NI  plan-5  C10  0.020
 0NI  plan-5  C11  0.020
 0NI  plan-5  C12  0.020
 0NI  plan-5  C13  0.020
 0NI  plan-5  C14  0.020
 0NI  plan-5  H6   0.020
 0NI  plan-6  C20  0.020
 0NI  plan-6  C21  0.020
 0NI  plan-6  C22  0.020
 0NI  plan-6  C23  0.020
 0NI  plan-6  C24  0.020
 0NI  plan-6  H27  0.020

