# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:34:00 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCN1CCOCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCOCC5)cc4nc3c2
#
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
 NCE  NCE  N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)  ligand  69  36  .  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_NCE
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
 NCE  C75   C  CH2   0  -0.302  -10.6530   0.7090  -0.2487
 NCE  C72   C  CH2   0  -0.190  -11.6679   1.7242   0.2391
 NCE  O32   O  O2    0  -0.485  -11.3480   3.0272  -0.1955
 NCE  C66   C  CH2   0  -0.185  -10.0570   3.3937   0.2358
 NCE  C63   C  CH2   0  -0.311   -9.0013   2.4169  -0.2462
 NCE  N61   N  NT    0  -0.430   -9.3202   1.0716   0.2002
 NCE  C58   C  CH2   0  -0.246   -8.3447   0.0847  -0.2181
 NCE  C55   C  CH2   0  -0.622   -7.0031   0.2673   0.4781
 NCE  C54   C  C     0   0.571   -6.0579  -0.8851   0.2137
 NCE  O84   O  O     0  -0.463   -6.4472  -2.0245   0.0407
 NCE  N52   N  NH1   0  -0.755   -4.7449  -0.5203   0.2202
 NCE  C51   C  CR6   0   0.399   -3.5942  -1.2947   0.0944
 NCE  C85   C  CR16  0  -0.440   -2.3896  -0.6374   0.1029
 NCE  C49   C  CR16  0  -0.315   -3.6265  -2.7181  -0.0315
 NCE  C47   C  CR16  0  -0.298   -2.4633  -3.4131  -0.1378
 NCE  C2    C  CR66  0   0.084   -1.2024  -2.7627  -0.1318
 NCE  C45   C  CR16  0  -0.239    0.0031  -3.4424  -0.2388
 NCE  C87   C  CR66  0   0.221   -1.1637  -1.3385  -0.0093
 NCE  N1    N  N     0  -0.497   -0.0237  -0.6467   0.0034
 NCE  C3    C  CR66  0   0.221    1.1293  -1.3084  -0.1014
 NCE  C4    C  CR16  0  -0.440    2.3415  -0.5755  -0.0879
 NCE  C44   C  CR66  0   0.084    1.1950  -2.7315  -0.2267
 NCE  C42   C  CR16  0  -0.298    2.4679  -3.3491  -0.3331
 NCE  C40   C  CR16  0  -0.316    3.6174  -2.6242  -0.3181
 NCE  C6    C  CR6   0   0.399    3.5587  -1.2014  -0.1904
 NCE  N7    N  NH1   0  -0.754    4.6952  -0.3977  -0.1650
 NCE  C9    C  C     0   0.570    6.0143  -0.7344  -0.2438
 NCE  O39   O  O     0  -0.463    6.4219  -1.8774  -0.3239
 NCE  C10   C  CH2   0  -0.621    6.9391   0.4615  -0.2444
 NCE  C13   C  CH2   0  -0.250    8.3387   0.1094   0.2415
 NCE  N16   N  NT    0  -0.429    9.1886   1.2807   0.3395
 NCE  C36   C  CH2   0  -0.303   10.3832   0.9944   1.1156
 NCE  C33   C  CH2   0  -0.190   11.2430   2.2374   1.2363
 NCE  O12   O  O2    0  -0.485   11.6008   2.7451  -0.0303
 NCE  C27   C  CH2   0  -0.185   10.4504   3.0272  -0.7955
 NCE  C18   C  CH2   0  -0.313    9.5709   1.8029  -0.9612
 NCE  H75   H  HCH2  0   0.242  -10.9158  -0.2718   0.1552
 NCE  H75A  H  HCH2  0   0.197  -10.7104   0.6324  -1.3485
 NCE  H72   H  HCH2  0   0.237  -12.6568   1.4811  -0.1526
 NCE  H72A  H  HCH2  0   0.200  -11.7212   1.6870   1.3366
 NCE  H66   H  HCH2  0   0.237   -9.8494   4.3893  -0.1594
 NCE  H66A  H  HCH2  0   0.200  -10.0208   3.4528   1.3330
 NCE  H63   H  HCH2  0   0.198   -8.9172   2.4719  -1.3458
 NCE  H63A  H  HCH2  0   0.244   -8.0411   2.7342   0.1652
 NCE  H58   H  HCH2  0   0.242   -8.7401  -0.8996   0.0380
 NCE  H58A  H  HCH2  0   0.204   -8.1984   0.0927  -1.3113
 NCE  H55   H  HCH2  0   0.267   -6.5327   1.2098   0.1927
 NCE  H55A  H  HCH2  0   0.285   -7.1652   0.3174   1.5602
 NCE  HN52  H  HNH1  0   0.421   -4.5709   0.4659   0.3445
 NCE  H85   H  HCR6  0   0.269   -2.3491   0.4418   0.1951
 NCE  H49   H  HCR6  0   0.289   -4.5651  -3.2452  -0.0424
 NCE  H47   H  HCR6  0   0.266   -2.4932  -4.4918  -0.2291
 NCE  H45   H  HCR6  0   0.271    0.0136  -4.5229  -0.3304
 NCE  H4    H  HCR6  0   0.269    2.2802   0.5026   0.0046
 NCE  H42   H  HCR6  0   0.266    2.5183  -4.4268  -0.4276
 NCE  H40   H  HCR6  0   0.289    4.5656  -3.1266  -0.4028
 NCE  HN7   H  HNH1  0   0.421    4.5055   0.5897  -0.0777
 NCE  H10   H  HCH2  0   0.289    6.9636   0.8464  -1.2692
 NCE  H10A  H  HCH2  0   0.267    6.5308   1.2662   0.3717
 NCE  H13   H  HCH2  0   0.242    8.2629  -0.3303   1.2391
 NCE  H13A  H  HCH2  0   0.207    8.7837  -0.6594  -0.4084
 NCE  H36   H  HCH2  0   0.242   10.0943   0.6681   2.1176
 NCE  H36A  H  HCH2  0   0.197   10.9768   0.1798   0.6656
 NCE  H33   H  HCH2  0   0.200   10.7013   2.9987   1.8155
 NCE  H33A  H  HCH2  0   0.237   12.1659   2.0029   1.7690
 NCE  H27   H  HCH2  0   0.200    9.8650   3.8305  -0.3257
 NCE  H27A  H  HCH2  0   0.236   10.7846   3.3817  -1.7715
 NCE  H18   H  HCH2  0   0.198   10.1009   1.0424  -1.5613
 NCE  H18A  H  HCH2  0   0.244    8.6848   2.0975  -1.5277

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
 NCE  C75  C72   single    1.516  0.020  1.516
 NCE  C75  N61   single    1.452  0.020  1.452
 NCE  C72  O32   single    1.410  0.020  1.410
 NCE  O32  C66   single    1.410  0.020  1.410
 NCE  C66  C63   single    1.517  0.020  1.517
 NCE  C63  N61   single    1.453  0.020  1.453
 NCE  N61  C58   single    1.449  0.020  1.449
 NCE  C58  C55   single    1.522  0.020  1.522
 NCE  C55  C54   single    1.514  0.020  1.514
 NCE  C54  O84   double    1.216  0.020  1.216
 NCE  C54  N52   single    1.363  0.020  1.363
 NCE  N52  C51   single    1.393  0.020  1.393
 NCE  C51  C85   aromatic  1.372  0.020  1.372
 NCE  C51  C49   aromatic  1.429  0.020  1.429
 NCE  C85  C87   aromatic  1.417  0.020  1.417
 NCE  C49  C47   aromatic  1.359  0.020  1.359
 NCE  C47  C2    aromatic  1.419  0.020  1.419
 NCE  C2   C45   aromatic  1.388  0.020  1.388
 NCE  C2   C87   aromatic  1.430  0.020  1.430
 NCE  C45  C44   aromatic  1.388  0.020  1.388
 NCE  C87  N1    aromatic  1.334  0.020  1.334
 NCE  N1   C3    aromatic  1.334  0.020  1.334
 NCE  C3   C4    aromatic  1.417  0.020  1.417
 NCE  C3   C44   aromatic  1.430  0.020  1.430
 NCE  C4   C6    aromatic  1.372  0.020  1.372
 NCE  C44  C42   aromatic  1.419  0.020  1.419
 NCE  C42  C40   aromatic  1.359  0.020  1.359
 NCE  C40  C6    aromatic  1.430  0.020  1.430
 NCE  C6   N7    single    1.392  0.020  1.392
 NCE  N7   C9    single    1.364  0.020  1.364
 NCE  C9   O39   double    1.216  0.020  1.216
 NCE  C9   C10   single    1.512  0.020  1.512
 NCE  C10  C13   single    1.523  0.020  1.523
 NCE  C13  N16   single    1.450  0.020  1.450
 NCE  N16  C36   single    1.453  0.020  1.453
 NCE  N16  C18   single    1.453  0.020  1.453
 NCE  C36  C33   single    1.516  0.020  1.516
 NCE  C33  O12   single    1.411  0.020  1.411
 NCE  O12  C27   single    1.410  0.020  1.410
 NCE  C27  C18   single    1.517  0.020  1.517
 NCE  C75  H75   single    0.970  0.020  1.090
 NCE  C75  H75A  single    0.970  0.020  1.090
 NCE  C72  H72   single    0.970  0.020  1.090
 NCE  C72  H72A  single    0.970  0.020  1.090
 NCE  C66  H66   single    0.970  0.020  1.090
 NCE  C66  H66A  single    0.970  0.020  1.090
 NCE  C63  H63   single    0.970  0.020  1.090
 NCE  C63  H63A  single    0.970  0.020  1.090
 NCE  C58  H58   single    0.970  0.020  1.090
 NCE  C58  H58A  single    0.970  0.020  1.090
 NCE  C55  H55   single    0.970  0.020  1.090
 NCE  C55  H55A  single    0.970  0.020  1.090
 NCE  N52  HN52  single    0.860  0.020  1.020
 NCE  C85  H85   single    0.930  0.020  1.080
 NCE  C49  H49   single    0.930  0.020  1.080
 NCE  C47  H47   single    0.930  0.020  1.080
 NCE  C45  H45   single    0.930  0.020  1.080
 NCE  C4   H4    single    0.930  0.020  1.080
 NCE  C42  H42   single    0.930  0.020  1.080
 NCE  C40  H40   single    0.930  0.020  1.080
 NCE  N7   HN7   single    0.860  0.020  1.020
 NCE  C10  H10   single    0.970  0.020  1.090
 NCE  C10  H10A  single    0.970  0.020  1.090
 NCE  C13  H13   single    0.970  0.020  1.090
 NCE  C13  H13A  single    0.970  0.020  1.090
 NCE  C36  H36   single    0.970  0.020  1.090
 NCE  C36  H36A  single    0.970  0.020  1.090
 NCE  C33  H33   single    0.970  0.020  1.090
 NCE  C33  H33A  single    0.970  0.020  1.090
 NCE  C27  H27   single    0.970  0.020  1.090
 NCE  C27  H27A  single    0.970  0.020  1.090
 NCE  C18  H18   single    0.970  0.020  1.090
 NCE  C18  H18A  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
 NCE  H75A  C75  H75  107.06  3.000
 NCE  H75A  C75  N61  111.90  3.000
 NCE  H75   C75  N61  109.30  3.000
 NCE  H75A  C75  C72  109.40  3.000
 NCE  H75   C75  C72  108.73  3.000
 NCE  N61   C75  C72  110.35  3.000
 NCE  H72A  C72  H72  107.87  3.000
 NCE  H72A  C72  O32  110.48  3.000
 NCE  H72   C72  O32  107.51  3.000
 NCE  H72A  C72  C75  109.33  3.000
 NCE  H72   C72  C75  110.00  3.000
 NCE  O32   C72  C75  111.57  3.000
 NCE  C66   O32  C72  110.71  3.000
 NCE  H66A  C66  H66  107.83  3.000
 NCE  H66A  C66  C63  109.19  3.000
 NCE  H66   C66  C63  109.88  3.000
 NCE  H66A  C66  O32  110.46  3.000
 NCE  H66   C66  O32  107.50  3.000
 NCE  C63   C66  O32  111.88  3.000
 NCE  H63A  C63  H63  107.09  3.000
 NCE  H63A  C63  N61  110.27  3.000
 NCE  H63   C63  N61  111.65  3.000
 NCE  H63A  C63  C66  107.77  3.000
 NCE  H63   C63  C66  109.71  3.000
 NCE  N61   C63  C66  110.24  3.000
 NCE  C58   N61  C63  113.21  3.000
 NCE  C58   N61  C75  111.01  3.000
 NCE  C63   N61  C75  109.73  3.000
 NCE  H58A  C58  H58  106.69  3.000
 NCE  H58A  C58  C55  109.60  3.000
 NCE  H58   C58  C55  108.68  3.000
 NCE  H58A  C58  N61  111.74  3.000
 NCE  H58   C58  N61  107.61  3.000
 NCE  C55   C58  N61  112.30  3.000
 NCE  H55A  C55  H55  106.42  3.000
 NCE  H55A  C55  C54  107.44  3.000
 NCE  H55   C55  C54  110.04  3.000
 NCE  H55A  C55  C58  109.08  3.000
 NCE  H55   C55  C58  111.34  3.000
 NCE  C54   C55  C58  112.28  3.000
 NCE  N52   C54  O84  124.04  3.000
 NCE  N52   C54  C55  113.39  3.000
 NCE  O84   C54  C55  122.56  3.000
 NCE  HN52  N52  C51  114.34  3.000
 NCE  HN52  N52  C54  115.36  3.000
 NCE  C51   N52  C54  130.29  3.000
 NCE  C49   C51  C85  119.83  3.000
 NCE  C49   C51  N52  122.89  3.000
 NCE  C85   C51  N52  117.28  3.000
 NCE  H85   C85  C87  117.85  3.000
 NCE  H85   C85  C51  120.68  3.000
 NCE  C87   C85  C51  121.47  3.000
 NCE  H49   C49  C47  119.67  3.000
 NCE  H49   C49  C51  120.54  3.000
 NCE  C47   C49  C51  119.79  3.000
 NCE  H47   C47  C2   118.79  3.000
 NCE  H47   C47  C49  119.49  3.000
 NCE  C2    C47  C49  121.72  3.000
 NCE  C87   C2   C45  118.09  3.000
 NCE  C87   C2   C47  118.75  3.000
 NCE  C45   C2   C47  123.16  3.000
 NCE  H45   C45  C44  120.18  3.000
 NCE  H45   C45  C2   120.19  3.000
 NCE  C44   C45  C2   119.63  3.000
 NCE  N1    C87  C2   122.72  3.000
 NCE  N1    C87  C85  118.84  3.000
 NCE  C2    C87  C85  118.44  3.000
 NCE  C3    N1   C87  118.75  3.000
 NCE  C44   C3   C4   118.45  3.000
 NCE  C44   C3   N1   122.71  3.000
 NCE  C4    C3   N1   118.85  3.000
 NCE  H4    C4   C6   120.68  3.000
 NCE  H4    C4   C3   117.84  3.000
 NCE  C6    C4   C3   121.48  3.000
 NCE  C42   C44  C3   118.75  3.000
 NCE  C42   C44  C45  123.15  3.000
 NCE  C3    C44  C45  118.10  3.000
 NCE  H42   C42  C40  119.49  3.000
 NCE  H42   C42  C44  118.78  3.000
 NCE  C40   C42  C44  121.72  3.000
 NCE  H40   C40  C6   120.51  3.000
 NCE  H40   C40  C42  119.68  3.000
 NCE  C6    C40  C42  119.81  3.000
 NCE  N7    C6   C40  122.86  3.000
 NCE  N7    C6   C4   117.35  3.000
 NCE  C40   C6   C4   119.79  3.000
 NCE  HN7   N7   C9   115.36  3.000
 NCE  HN7   N7   C6   114.39  3.000
 NCE  C9    N7   C6   130.25  3.000
 NCE  C10   C9   O39  122.58  3.000
 NCE  C10   C9   N7   113.36  3.000
 NCE  O39   C9   N7   124.06  3.000
 NCE  H10A  C10  H10  106.10  3.000
 NCE  H10A  C10  C13  109.50  3.000
 NCE  H10   C10  C13  111.06  3.000
 NCE  H10A  C10  C9   110.72  3.000
 NCE  H10   C10  C9   106.99  3.000
 NCE  C13   C10  C9   112.29  3.000
 NCE  H13A  C13  H13  106.62  3.000
 NCE  H13A  C13  N16  111.53  3.000
 NCE  H13   C13  N16  107.69  3.000
 NCE  H13A  C13  C10  110.16  3.000
 NCE  H13   C13  C10  108.70  3.000
 NCE  N16   C13  C10  111.93  3.000
 NCE  C18   N16  C36  109.43  3.000
 NCE  C18   N16  C13  112.58  3.000
 NCE  C36   N16  C13  111.03  3.000
 NCE  H36A  C36  H36  107.19  3.000
 NCE  H36A  C36  C33  109.42  3.000
 NCE  H36   C36  C33  108.78  3.000
 NCE  H36A  C36  N16  111.70  3.000
 NCE  H36   C36  N16  109.34  3.000
 NCE  C33   C36  N16  110.32  3.000
 NCE  H33A  C33  H33  107.96  3.000
 NCE  H33A  C33  O12  107.53  3.000
 NCE  H33   C33  O12  110.42  3.000
 NCE  H33A  C33  C36  110.01  3.000
 NCE  H33   C33  C36  109.28  3.000
 NCE  O12   C33  C36  111.56  3.000
 NCE  C27   O12  C33  110.63  3.000
 NCE  H27A  C27  H27  107.94  3.000
 NCE  H27A  C27  C18  110.01  3.000
 NCE  H27   C27  C18  109.13  3.000
 NCE  H27A  C27  O12  107.49  3.000
 NCE  H27   C27  O12  110.41  3.000
 NCE  C18   C27  O12  111.77  3.000
 NCE  H18A  C18  H18  107.06  3.000
 NCE  H18A  C18  C27  108.02  3.000
 NCE  H18   C18  C27  109.70  3.000
 NCE  H18A  C18  N16  110.36  3.000
 NCE  H18   C18  N16  111.42  3.000
 NCE  C27   C18  N16  110.18  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
 NCE  CONST_01  C2    C87  C85  C51     0.00   0.0  0
 NCE  CONST_02  N1    C87  C85  C51   180.00   0.0  0
 NCE  CONST_03  C2    C47  C49  C51     0.00   0.0  0
 NCE  CONST_04  C47   C49  C51  C85     0.00   0.0  0
 NCE  CONST_05  C47   C2   C87  C85     0.00   0.0  0
 NCE  CONST_06  C45   C2   C87  C85   180.00   0.0  0
 NCE  CONST_07  C3    N1   C87  C85   180.00   0.0  0
 NCE  CONST_08  C87   C85  C51  C49     0.00   0.0  0
 NCE  CONST_09  C45   C2   C47  C49   180.00   0.0  0
 NCE  CONST_10  C87   C2   C47  C49     0.00   0.0  0
 NCE  CONST_11  C44   C45  C2   C47   180.00   0.0  0
 NCE  CONST_12  N1    C87  C2   C47   180.00   0.0  0
 NCE  CONST_13  C3    C44  C45  C2      0.00   0.0  0
 NCE  CONST_14  C42   C44  C45  C2    180.00   0.0  0
 NCE  CONST_15  C3    N1   C87  C2      0.00   0.0  0
 NCE  CONST_16  N1    C87  C2   C45     0.00   0.0  0
 NCE  CONST_17  N1    C3   C44  C45     0.00   0.0  0
 NCE  CONST_18  C4    C3   C44  C45   180.00   0.0  0
 NCE  CONST_19  C40   C42  C44  C45   180.00   0.0  0
 NCE  CONST_20  C44   C45  C2   C87     0.00   0.0  0
 NCE  CONST_21  C4    C3   N1   C87   180.00   0.0  0
 NCE  CONST_22  C44   C3   N1   C87     0.00   0.0  0
 NCE  CONST_23  C6    C4   C3   N1    180.00   0.0  0
 NCE  CONST_24  C42   C44  C3   N1    180.00   0.0  0
 NCE  CONST_25  C40   C6   C4   C3      0.00   0.0  0
 NCE  CONST_26  C40   C42  C44  C3      0.00   0.0  0
 NCE  CONST_27  C42   C44  C3   C4      0.00   0.0  0
 NCE  CONST_28  C42   C40  C6   C4      0.00   0.0  0
 NCE  CONST_29  C6    C4   C3   C44     0.00   0.0  0
 NCE  CONST_30  C6    C40  C42  C44     0.00   0.0  0
 NCE  CONST_31  C87   C85  C51  N52   180.00   0.0  0
 NCE  CONST_32  C47   C49  C51  N52   180.00   0.0  0
 NCE  CONST_33  N7    C6   C4   C3    180.00   0.0  0
 NCE  CONST_34  N7    C6   C40  C42   180.00   0.0  0
 NCE  CONST_35  H47   C47  C49  C51   180.00   0.0  0
 NCE  CONST_36  H49   C49  C51  C85   180.00   0.0  0
 NCE  CONST_37  H85   C85  C51  C49   180.00   0.0  0
 NCE  CONST_38  H45   C45  C2   C47     0.00   0.0  0
 NCE  CONST_39  H42   C42  C44  C45     0.00   0.0  0
 NCE  CONST_40  H4    C4   C3   N1      0.00   0.0  0
 NCE  CONST_41  H40   C40  C6   C4    180.00   0.0  0
 NCE  CONST_42  C85   C51  N52  C54   180.00   0.0  0
 NCE  CONST_43  C49   C51  N52  C54     0.00   0.0  0
 NCE  CONST_44  C9    N7   C6   C4    180.00   0.0  0
 NCE  CONST_45  C9    N7   C6   C40     0.00   0.0  0
 NCE  CONST_46  HN52  N52  C51  C85     0.00   0.0  0
 NCE  CONST_47  HN7   N7   C6   C4      0.00   0.0  0
 NCE  CONST_48  C51   N52  C54  C55   180.00   0.0  0
 NCE  CONST_49  C51   N52  C54  O84     0.00   0.0  0
 NCE  CONST_50  O39   C9   N7   C6      0.00   0.0  0
 NCE  CONST_51  C10   C9   N7   C6    180.00   0.0  0
 NCE  Var_01    C66   C63  N61  C75    55.79  30.0  1
 NCE  Var_02    C63   N61  C75  C72   -56.15  30.0  1
 NCE  Var_03    C63   C66  O32  C72    57.14  30.0  1
 NCE  Var_04    N61   C75  C72  O32    57.27  30.0  1
 NCE  Var_05    N61   C63  C66  O32   -56.80  30.0  1
 NCE  Var_06    O12   C33  C36  N16   -57.43  30.0  1
 NCE  Var_07    O12   C27  C18  N16    57.29  30.0  1
 NCE  Var_08    C27   C18  N16  C36   -56.32  30.0  1
 NCE  Var_09    C18   N16  C36  C33    56.49  30.0  1
 NCE  Var_10    C18   C27  O12  C33   -57.25  30.0  1
 NCE  Var_11    H72   C72  O32  C66  -177.94  30.0  1
 NCE  Var_12    C55   C58  N61  C75  -167.71  30.0  3
 NCE  Var_13    C36   N16  C13  C10   165.31  30.0  3
 NCE  Var_14    C54   C55  C58  N61   170.84  30.0  3
 NCE  Var_15    N16   C13  C10  C9   -175.40  30.0  3
 NCE  Var_16    O84   C54  C55  C58   -31.73  30.0  3
 NCE  Var_17    C13   C10  C9   N7    156.22  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
 NCE  plan-1  C55   0.020
 NCE  plan-1  C54   0.020
 NCE  plan-1  O84   0.020
 NCE  plan-1  N52   0.020
 NCE  plan-1  C51   0.020
 NCE  plan-1  HN52  0.020
 NCE  plan-2  N52   0.020
 NCE  plan-2  C51   0.020
 NCE  plan-2  C85   0.020
 NCE  plan-2  C49   0.020
 NCE  plan-2  C47   0.020
 NCE  plan-2  C2    0.020
 NCE  plan-2  C45   0.020
 NCE  plan-2  C87   0.020
 NCE  plan-2  N1    0.020
 NCE  plan-2  C3    0.020
 NCE  plan-2  C4    0.020
 NCE  plan-2  C44   0.020
 NCE  plan-2  C42   0.020
 NCE  plan-2  C40   0.020
 NCE  plan-2  C6    0.020
 NCE  plan-2  N7    0.020
 NCE  plan-2  H85   0.020
 NCE  plan-2  H49   0.020
 NCE  plan-2  H47   0.020
 NCE  plan-2  H45   0.020
 NCE  plan-2  H4    0.020
 NCE  plan-2  H42   0.020
 NCE  plan-2  H40   0.020
 NCE  plan-3  C6    0.020
 NCE  plan-3  N7    0.020
 NCE  plan-3  C9    0.020
 NCE  plan-3  O39   0.020
 NCE  plan-3  C10   0.020
 NCE  plan-3  HN7   0.020

