# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:17:15 2021
#   Inital geometry file: a 159 line input string
#   Ligand name: ~{N}-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
#
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
 BYU  BYU  ~{N}-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide  ligand  62  38  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BYU
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
 BYU  C4   C   CR6   0   0.352  45.2154   0.2512  82.7200
 BYU  C5   C   CR16  0  -0.421  44.1549   0.7831  83.4362
 BYU  C6   C   CR6   0   0.495  44.2651   2.1076  83.8715
 BYU  N1   N   N     0  -0.455  45.3221   2.8610  83.5455
 BYU  N3   N   N     0  -0.531  46.2703   1.0238  82.4044
 BYU  CAX  C   C2    0  -0.492  46.4485   0.0909  86.3234
 BYU  CAW  C   C1    0  -0.294  45.5179  -0.7619  86.7379
 BYU  CAV  C   C     0   0.508  44.0598  -0.6195  86.4964
 BYU  OAY  O   O     0  -0.469  43.3616  -1.6031  86.3173
 BYU  CAN  C   CR6   0   0.331  42.2973   1.0282  86.0637
 BYU  CAO  C   CR16  0  -0.314  41.1566   0.4000  86.5509
 BYU  CAP  C   CR16  0  -0.244  39.9083   0.8455  86.1499
 BYU  CAQ  C   CR16  0  -0.321  39.7869   1.9158  85.2754
 BYU  CAR  C   CR6   0   0.075  40.9128   2.5480  84.7609
 BYU  CAT  C   CH3   0  -0.727  40.7932   3.6851  83.7908
 BYU  CAM  C   CR6   0   0.199  42.1718   2.0842  85.1517
 BYU  NAS  N   NH1   0  -0.740  43.3286   2.7069  84.6442
 BYU  C2   C   CR16  0   0.073  46.2505   2.2783  82.8162
 BYU  CAD  C   CR6   0  -0.087  45.2163  -1.1504  82.2679
 BYU  CAE  C   CR16  0  -0.209  44.2971  -2.0561  82.7912
 BYU  CAF  C   CR16  0  -0.354  44.2213  -3.3562  82.3256
 BYU  CAA  C   CR16  0  -0.057  45.0842  -3.7128  81.3028
 BYU  NAB  N   N     0  -0.444  45.9959  -2.8995  80.8016
 BYU  CAC  C   CR6   0   0.488  46.1101  -1.6642  81.2839
 BYU  NBF  N   NH1   0  -0.777  47.1186  -0.9096  80.7793
 BYU  CBE  C   CR6   0   0.517  47.9958  -1.3458  79.7870
 BYU  CAZ  C   CR6   0  -0.266  48.9442  -2.3333  80.0399
 BYU  CLH  CL  CL    0  -0.096  49.0643  -3.0402  81.6039
 BYU  CBD  C   CR6   0  -0.291  47.9654  -0.7487  78.5299
 BYU  CLG  CL  CL    0  -0.093  46.7987   0.4749  78.1908
 BYU  CBC  C   CR6   0   0.507  48.8620  -1.1282  77.5302
 BYU  OBK  O   O2    0  -0.456  48.7601  -0.4921  76.3596
 BYU  CBL  C   CH3   0  -0.443  49.6582  -0.8305  75.3172
 BYU  CBB  C   CR16  0  -0.569  49.7844  -2.1356  77.7917
 BYU  CBA  C   CR6   0   0.503  49.8290  -2.7447  79.0428
 BYU  OBI  O   O2    0  -0.457  50.6923  -3.7113  79.3699
 BYU  CBJ  C   CH3   0  -0.442  51.6130  -4.1664  78.3941
 BYU  H1   H   HCR6  0   0.289  43.2603   0.2150  83.6393
 BYU  H2   H   H     0   0.251  46.2218   1.0092  85.7955
 BYU  H3   H   H     0   0.273  47.4975  -0.1156  86.4837
 BYU  H5   H   H     0   0.282  45.8073  -1.6902  87.2162
 BYU  H7   H   HNH1  0   0.414  44.2415   1.4015  86.6351
 BYU  H8   H   HCR6  0   0.269  41.2417  -0.4083  87.2615
 BYU  H9   H   HCR6  0   0.262  39.0206   0.3610  86.5344
 BYU  H10  H   HCR6  0   0.256  38.8036   2.2600  84.9807
 BYU  H11  H   HCH3  0   0.250  41.2469   4.6006  84.1747
 BYU  H12  H   HCH3  0   0.253  41.2897   3.4536  82.8469
 BYU  H13  H   HCH3  0   0.255  39.7490   3.9034  83.5753
 BYU  H14  H   HNH1  0   0.403  43.4442   3.7007  84.7833
 BYU  H15  H   HCR6  0   0.265  47.0968   2.8927  82.5284
 BYU  H16  H   HCR6  0   0.259  43.6329  -1.7546  83.5896
 BYU  H17  H   HCR6  0   0.265  43.5118  -4.0614  82.7330
 BYU  H18  H   HCR6  0   0.263  45.0410  -4.7063  80.8694
 BYU  H19  H   HNH1  0   0.422  47.1606   0.0530  81.1132
 BYU  H20  H   HCH3  0   0.268  49.4106  -0.1821  74.4813
 BYU  H21  H   HCH3  0   0.236  50.6973  -0.6561  75.6061
 BYU  H22  H   HCH3  0   0.237  49.5437  -1.8705  75.0024
 BYU  H23  H   HCR6  0   0.319  50.4731  -2.4453  77.0195
 BYU  H24  H   HCH3  0   0.268  52.1923  -4.9544  78.8674
 BYU  H25  H   HCH3  0   0.236  51.1048  -4.5774  77.5186
 BYU  H26  H   HCH3  0   0.236  52.2922  -3.3723  78.0748
 BYU  NAU  N   NH1   0  -0.730  43.5839   0.6518  86.4778

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
 BYU  CBL  OBK  single    1.417  0.020  1.417
 BYU  OBK  CBC  single    1.336  0.020  1.336
 BYU  CBB  CBC  aromatic  1.391  0.020  1.391
 BYU  CBB  CBA  aromatic  1.392  0.020  1.392
 BYU  CBJ  OBI  single    1.417  0.020  1.417
 BYU  CBC  CBD  aromatic  1.396  0.020  1.396
 BYU  CBA  OBI  single    1.337  0.020  1.337
 BYU  CBA  CAZ  aromatic  1.395  0.020  1.395
 BYU  CBD  CLG  single    1.724  0.020  1.724
 BYU  CBD  CBE  aromatic  1.392  0.020  1.392
 BYU  CAZ  CBE  aromatic  1.392  0.020  1.392
 BYU  CAZ  CLH  single    1.721  0.020  1.721
 BYU  CBE  NBF  single    1.394  0.020  1.394
 BYU  NAB  CAA  aromatic  1.321  0.020  1.321
 BYU  NAB  CAC  aromatic  1.331  0.020  1.331
 BYU  CAA  CAF  aromatic  1.385  0.020  1.385
 BYU  NBF  CAC  single    1.357  0.020  1.357
 BYU  CAC  CAD  aromatic  1.425  0.020  1.425
 BYU  CAF  CAE  aromatic  1.383  0.020  1.383
 BYU  CAD  CAE  aromatic  1.393  0.020  1.393
 BYU  CAD  C4   single    1.473  0.020  1.473
 BYU  N3   C4   aromatic  1.345  0.020  1.345
 BYU  N3   C2   aromatic  1.320  0.020  1.320
 BYU  C4   C5   aromatic  1.386  0.020  1.386
 BYU  C2   N1   aromatic  1.317  0.020  1.317
 BYU  CAT  CAR  single    1.499  0.020  1.499
 BYU  C5   C6   aromatic  1.399  0.020  1.399
 BYU  N1   C6   aromatic  1.338  0.020  1.338
 BYU  C6   NAS  single    1.354  0.020  1.354
 BYU  CAR  CAQ  aromatic  1.390  0.020  1.390
 BYU  CAR  CAM  aromatic  1.397  0.020  1.397
 BYU  NAS  CAM  single    1.408  0.020  1.408
 BYU  CAQ  CAP  aromatic  1.387  0.020  1.387
 BYU  CAM  CAN  aromatic  1.401  0.020  1.401
 BYU  CAP  CAO  aromatic  1.385  0.020  1.385
 BYU  CAN  CAO  aromatic  1.390  0.020  1.390
 BYU  CAN  NAU  single    1.403  0.020  1.403
 BYU  NAU  CAV  single    1.358  0.020  1.358
 BYU  CAX  CAW  double    1.329  0.020  1.329
 BYU  CAV  OAY  double    1.219  0.020  1.219
 BYU  CAV  CAW  single    1.485  0.020  1.485
 BYU  C5   H1   single    0.930  0.020  1.080
 BYU  CAX  H2   single    0.930  0.020  1.080
 BYU  CAX  H3   single    0.930  0.020  1.080
 BYU  CAW  H5   single    0.930  0.020  1.080
 BYU  NAU  H7   single    0.860  0.020  1.020
 BYU  CAO  H8   single    0.930  0.020  1.080
 BYU  CAP  H9   single    0.930  0.020  1.080
 BYU  CAQ  H10  single    0.930  0.020  1.080
 BYU  CAT  H11  single    0.970  0.020  1.090
 BYU  CAT  H12  single    0.970  0.020  1.090
 BYU  CAT  H13  single    0.970  0.020  1.090
 BYU  NAS  H14  single    0.860  0.020  1.020
 BYU  C2   H15  single    0.930  0.020  1.080
 BYU  CAE  H16  single    0.930  0.020  1.080
 BYU  CAF  H17  single    0.930  0.020  1.080
 BYU  CAA  H18  single    0.930  0.020  1.080
 BYU  NBF  H19  single    0.860  0.020  1.020
 BYU  CBL  H20  single    0.970  0.020  1.090
 BYU  CBL  H21  single    0.970  0.020  1.090
 BYU  CBL  H22  single    0.970  0.020  1.090
 BYU  CBB  H23  single    0.930  0.020  1.080
 BYU  CBJ  H24  single    0.970  0.020  1.090
 BYU  CBJ  H25  single    0.970  0.020  1.090
 BYU  CBJ  H26  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
 BYU  CAD  C4   N3   118.31  3.000
 BYU  N3   C4   C5   120.06  3.000
 BYU  CAD  C4   C5   121.62  3.000
 BYU  H1   C5   C6   120.36  3.000
 BYU  H1   C5   C4   121.98  3.000
 BYU  C6   C5   C4   117.65  3.000
 BYU  NAS  C6   N1   115.86  3.000
 BYU  NAS  C6   C5   122.84  3.000
 BYU  N1   C6   C5   121.30  3.000
 BYU  C2   N1   C6   116.28  3.000
 BYU  C2   N3   C4   117.44  3.000
 BYU  H3   CAX  H2   115.94  3.000
 BYU  H3   CAX  CAW  120.71  3.000
 BYU  H2   CAX  CAW  123.34  3.000
 BYU  H5   CAW  CAV  114.59  3.000
 BYU  H5   CAW  CAX  120.04  3.000
 BYU  CAV  CAW  CAX  125.14  3.000
 BYU  NAU  CAV  OAY  123.55  3.000
 BYU  OAY  CAV  CAW  120.59  3.000
 BYU  NAU  CAV  CAW  115.87  3.000
 BYU  CAM  CAN  CAO  119.68  3.000
 BYU  CAO  CAN  NAU  121.85  3.000
 BYU  CAM  CAN  NAU  118.46  3.000
 BYU  H8   CAO  CAP  120.17  3.000
 BYU  H8   CAO  CAN  120.28  3.000
 BYU  CAP  CAO  CAN  119.52  3.000
 BYU  H9   CAP  CAQ  119.84  3.000
 BYU  H9   CAP  CAO  119.52  3.000
 BYU  CAQ  CAP  CAO  120.64  3.000
 BYU  H10  CAQ  CAR  119.36  3.000
 BYU  H10  CAQ  CAP  119.75  3.000
 BYU  CAR  CAQ  CAP  120.88  3.000
 BYU  CAM  CAR  CAT  120.30  3.000
 BYU  CAM  CAR  CAQ  118.38  3.000
 BYU  CAT  CAR  CAQ  121.32  3.000
 BYU  H13  CAT  H12  107.93  3.000
 BYU  H13  CAT  H11  107.47  3.000
 BYU  H12  CAT  H11  107.04  3.000
 BYU  H13  CAT  CAR  110.90  3.000
 BYU  H12  CAT  CAR  111.25  3.000
 BYU  H11  CAT  CAR  112.05  3.000
 BYU  NAS  CAM  CAR  119.50  3.000
 BYU  NAS  CAM  CAN  119.62  3.000
 BYU  CAR  CAM  CAN  120.86  3.000
 BYU  H14  NAS  CAM  118.65  3.000
 BYU  H14  NAS  C6   115.78  3.000
 BYU  CAM  NAS  C6   125.31  3.000
 BYU  H15  C2   N3   116.34  3.000
 BYU  H15  C2   N1   116.52  3.000
 BYU  N3   C2   N1   127.14  3.000
 BYU  CAC  CAD  CAE  116.04  3.000
 BYU  CAE  CAD  C4   120.22  3.000
 BYU  CAC  CAD  C4   123.74  3.000
 BYU  H16  CAE  CAF  118.49  3.000
 BYU  H16  CAE  CAD  120.10  3.000
 BYU  CAF  CAE  CAD  121.40  3.000
 BYU  H17  CAF  CAA  121.31  3.000
 BYU  H17  CAF  CAE  121.52  3.000
 BYU  CAA  CAF  CAE  117.16  3.000
 BYU  H18  CAA  NAB  116.10  3.000
 BYU  H18  CAA  CAF  120.40  3.000
 BYU  NAB  CAA  CAF  123.50  3.000
 BYU  CAC  NAB  CAA  119.56  3.000
 BYU  NBF  CAC  NAB  116.44  3.000
 BYU  NBF  CAC  CAD  121.49  3.000
 BYU  NAB  CAC  CAD  122.07  3.000
 BYU  H19  NBF  CBE  120.16  3.000
 BYU  H19  NBF  CAC  115.71  3.000
 BYU  CBE  NBF  CAC  123.93  3.000
 BYU  CBD  CBE  CAZ  118.89  3.000
 BYU  CAZ  CBE  NBF  121.41  3.000
 BYU  CBD  CBE  NBF  119.65  3.000
 BYU  CBA  CAZ  CLH  118.96  3.000
 BYU  CLH  CAZ  CBE  120.27  3.000
 BYU  CBA  CAZ  CBE  120.76  3.000
 BYU  CBC  CBD  CLG  119.13  3.000
 BYU  CLG  CBD  CBE  119.79  3.000
 BYU  CBC  CBD  CBE  121.08  3.000
 BYU  CBB  CBC  OBK  124.07  3.000
 BYU  CBB  CBC  CBD  119.24  3.000
 BYU  OBK  CBC  CBD  116.69  3.000
 BYU  CBL  OBK  CBC  118.85  3.000
 BYU  H22  CBL  H21  109.14  3.000
 BYU  H22  CBL  H20  108.81  3.000
 BYU  H21  CBL  H20  108.96  3.000
 BYU  H22  CBL  OBK  111.89  3.000
 BYU  H21  CBL  OBK  111.73  3.000
 BYU  H20  CBL  OBK  106.20  3.000
 BYU  H23  CBB  CBA  119.78  3.000
 BYU  H23  CBB  CBC  119.75  3.000
 BYU  CBA  CBB  CBC  120.48  3.000
 BYU  OBI  CBA  CBB  123.85  3.000
 BYU  OBI  CBA  CAZ  116.61  3.000
 BYU  CBB  CBA  CAZ  119.53  3.000
 BYU  CBJ  OBI  CBA  118.92  3.000
 BYU  H26  CBJ  H25  109.17  3.000
 BYU  H26  CBJ  H24  108.84  3.000
 BYU  H25  CBJ  H24  108.92  3.000
 BYU  H26  CBJ  OBI  111.83  3.000
 BYU  H25  CBJ  OBI  111.75  3.000
 BYU  H24  CBJ  OBI  106.23  3.000
 BYU  H7   NAU  CAN  116.36  3.000
 BYU  H7   NAU  CAV  117.71  3.000
 BYU  CAN  NAU  CAV  125.22  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
 BYU  CONST_01  NAB  CAC  CAD  C4    180.00   0.0  0
 BYU  CONST_02  CAF  CAE  CAD  C4    180.00   0.0  0
 BYU  CONST_03  N1   C2   N3   C4      0.00   0.0  0
 BYU  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 BYU  CONST_06  CAE  CAD  C4   C5      0.00   0.0  0
 BYU  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 BYU  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 BYU  CONST_09  CAD  C4   C5   C6    180.00   0.0  0
 BYU  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 BYU  CONST_11  N3   C2   N1   C6      0.00   0.0  0
 BYU  CONST_12  CAC  CAD  C4   N3      0.00   0.0  0
 BYU  CONST_13  CAE  CAD  C4   N3    180.00   0.0  0
 BYU  CONST_14  CAQ  CAR  CAM  CAN     0.00   0.0  0
 BYU  CONST_15  CAQ  CAP  CAO  CAN     0.00   0.0  0
 BYU  CONST_16  CAR  CAQ  CAP  CAO     0.00   0.0  0
 BYU  CONST_17  CAR  CAM  CAN  CAO     0.00   0.0  0
 BYU  CONST_18  CAM  CAR  CAQ  CAP     0.00   0.0  0
 BYU  CONST_19  CAM  CAN  CAO  CAP     0.00   0.0  0
 BYU  CONST_20  CAD  C4   N3   C2    180.00   0.0  0
 BYU  CONST_21  CAA  NAB  CAC  CAD     0.00   0.0  0
 BYU  CONST_22  CAA  CAF  CAE  CAD     0.00   0.0  0
 BYU  CONST_23  NAB  CAA  CAF  CAE     0.00   0.0  0
 BYU  CONST_24  NAB  CAC  CAD  CAE     0.00   0.0  0
 BYU  CONST_25  CAC  NAB  CAA  CAF     0.00   0.0  0
 BYU  CONST_26  CAC  CAD  CAE  CAF     0.00   0.0  0
 BYU  CONST_27  CBB  CBC  CBD  CBE     0.00   0.0  0
 BYU  CONST_28  CBB  CBA  CAZ  CBE     0.00   0.0  0
 BYU  CONST_29  CBC  CBB  CBA  CAZ     0.00   0.0  0
 BYU  CONST_30  CBC  CBD  CBE  CAZ     0.00   0.0  0
 BYU  CONST_31  CBA  CBB  CBC  CBD     0.00   0.0  0
 BYU  CONST_32  CBA  CAZ  CBE  CBD     0.00   0.0  0
 BYU  CONST_33  NBF  CAC  CAD  C4      0.00   0.0  0
 BYU  CONST_34  NAS  C6   C5   C4    180.00   0.0  0
 BYU  CONST_35  CAR  CAM  CAN  NAU   180.00   0.0  0
 BYU  CONST_36  CAP  CAO  CAN  NAU   180.00   0.0  0
 BYU  CONST_37  CAT  CAR  CAM  CAN   180.00   0.0  0
 BYU  CONST_38  NAS  CAM  CAN  CAO   180.00   0.0  0
 BYU  CONST_39  CAT  CAR  CAQ  CAP   180.00   0.0  0
 BYU  CONST_40  NAS  CAM  CAR  CAQ   180.00   0.0  0
 BYU  CONST_41  C2   N1   C6   NAS   180.00   0.0  0
 BYU  CONST_42  NBF  CAC  CAD  CAE   180.00   0.0  0
 BYU  CONST_43  NBF  CAC  NAB  CAA   180.00   0.0  0
 BYU  CONST_44  CBC  CBD  CBE  NBF   180.00   0.0  0
 BYU  CONST_45  CBA  CAZ  CBE  NBF   180.00   0.0  0
 BYU  CONST_46  OBK  CBC  CBD  CBE   180.00   0.0  0
 BYU  CONST_47  OBI  CBA  CAZ  CBE   180.00   0.0  0
 BYU  CONST_48  CLG  CBD  CBE  CAZ   180.00   0.0  0
 BYU  CONST_49  CBB  CBA  CAZ  CLH   180.00   0.0  0
 BYU  CONST_50  CBD  CBE  CAZ  CLH   180.00   0.0  0
 BYU  CONST_51  CBB  CBC  CBD  CLG   180.00   0.0  0
 BYU  CONST_52  OBI  CBA  CBB  CBC   180.00   0.0  0
 BYU  CONST_53  CBA  CBB  CBC  OBK   180.00   0.0  0
 BYU  CONST_54  H16  CAE  CAD  C4      0.00   0.0  0
 BYU  CONST_55  H15  C2   N3   C4    180.00   0.0  0
 BYU  CONST_56  H1   C5   C6   N1    180.00   0.0  0
 BYU  CONST_57  H9   CAP  CAO  CAN   180.00   0.0  0
 BYU  CONST_58  H10  CAQ  CAP  CAO   180.00   0.0  0
 BYU  CONST_59  H8   CAO  CAP  CAQ   180.00   0.0  0
 BYU  CONST_60  H17  CAF  CAE  CAD   180.00   0.0  0
 BYU  CONST_61  H18  CAA  CAF  CAE   180.00   0.0  0
 BYU  CONST_62  H23  CBB  CBA  CAZ   180.00   0.0  0
 BYU  CONST_66  CAN  NAU  CAV  CAW   180.00   0.0  0
 BYU  CONST_67  CAN  NAU  CAV  OAY     0.00   0.0  0
 BYU  Var_01    CAM  NAS  C6   C5      2.75  30.0  2
 BYU  Var_02    CAR  CAM  NAS  C6   -117.30  30.0  2
 BYU  Var_03    CBE  NBF  CAC  CAD  -177.94  30.0  1
 BYU  Var_04    CBD  CBE  NBF  CAC   113.02  30.0  2
 BYU  Var_05    CBB  CBC  OBK  CBL    -1.46  30.0  2
 BYU  Var_06    H11  CAT  CAR  CAQ   119.74  30.0  2
 BYU  Var_07    H20  CBL  OBK  CBC  -178.69  30.0  3
 BYU  Var_08    H24  CBJ  OBI  CBA  -178.90  30.0  3
 BYU  Var_09    NAU  CAV  CAW  CAX   -33.88  30.0  2
 BYU  Var_10    H2   CAX  CAW  CAV     2.68   0.0  2

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
 BYU  plan-1  C4   0.020
 BYU  plan-1  C5   0.020
 BYU  plan-1  C6   0.020
 BYU  plan-1  N1   0.020
 BYU  plan-1  N3   0.020
 BYU  plan-1  NAS  0.020
 BYU  plan-1  C2   0.020
 BYU  plan-1  CAD  0.020
 BYU  plan-1  H1   0.020
 BYU  plan-1  H15  0.020
 BYU  plan-2  CAN  0.020
 BYU  plan-2  CAO  0.020
 BYU  plan-2  CAP  0.020
 BYU  plan-2  CAQ  0.020
 BYU  plan-2  CAR  0.020
 BYU  plan-2  CAT  0.020
 BYU  plan-2  CAM  0.020
 BYU  plan-2  NAS  0.020
 BYU  plan-2  H8   0.020
 BYU  plan-2  H9   0.020
 BYU  plan-2  H10  0.020
 BYU  plan-2  NAU  0.020
 BYU  plan-3  C4   0.020
 BYU  plan-3  CAD  0.020
 BYU  plan-3  CAE  0.020
 BYU  plan-3  CAF  0.020
 BYU  plan-3  CAA  0.020
 BYU  plan-3  NAB  0.020
 BYU  plan-3  CAC  0.020
 BYU  plan-3  NBF  0.020
 BYU  plan-3  H16  0.020
 BYU  plan-3  H17  0.020
 BYU  plan-3  H18  0.020
 BYU  plan-4  NBF  0.020
 BYU  plan-4  CBE  0.020
 BYU  plan-4  CAZ  0.020
 BYU  plan-4  CLH  0.020
 BYU  plan-4  CBD  0.020
 BYU  plan-4  CLG  0.020
 BYU  plan-4  CBC  0.020
 BYU  plan-4  OBK  0.020
 BYU  plan-4  CBB  0.020
 BYU  plan-4  CBA  0.020
 BYU  plan-4  OBI  0.020
 BYU  plan-4  H23  0.020
 BYU  plan-5  CAW  0.020
 BYU  plan-5  CAV  0.020
 BYU  plan-5  OAY  0.020
 BYU  plan-5  CAN  0.020
 BYU  plan-5  H7   0.020
 BYU  plan-5  NAU  0.020
 BYU  plan-6  CAX  0.020
 BYU  plan-6  CAW  0.020
 BYU  plan-6  CAV  0.020
 BYU  plan-6  H2   0.020
 BYU  plan-6  H3   0.020
 BYU  plan-6  H5   0.020

