# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 11:30:03 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: ~{N}-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4
#
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
 5YW  5YW  "N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide"
  ligand  63  37  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5YW
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
 5YW  C1   C  CH3   0  -0.662  17.5096  24.8679   2.3936
 5YW  C2   C  CH2   0  -0.457  18.6924  25.2139   3.2874
 5YW  C3   C  CH2   0  -0.185  18.8490  24.2940   4.4793
 5YW  O1   O  O2    0  -0.472  17.7004  24.4248   5.3027
 5YW  C4   C  CR6   0   0.364  17.6134  23.6949   6.4314
 5YW  C5   C  CR16  0  -0.371  18.5700  22.7829   6.8544
 5YW  C6   C  CR16  0  -0.314  18.4017  22.0565   8.0285
 5YW  C7   C  CR6   0   0.371  17.2595  22.2414   8.7960
 5YW  N1   N  NH1   0  -0.742  16.9732  21.5509   9.9826
 5YW  C8   C  C     0   0.332  17.7104  20.6106  10.6143
 5YW  O2   O  O     0  -0.444  18.8091  20.2142  10.2658
 5YW  C9   C  CSP   0  -0.103  17.0570  20.0754  11.7905
 5YW  C10  C  CSP   0   0.278  16.5436  19.5744  12.7596
 5YW  C11  C  CR6   0  -0.102  15.9337  18.9809  13.8986
 5YW  C12  C  CR16  0  -0.273  16.5689  17.9282  14.5645
 5YW  C13  C  CR16  0  -0.246  15.9671  17.3456  15.6672
 5YW  C14  C  CR16  0  -0.243  14.7350  17.8064  16.1152
 5YW  C15  C  CR16  0  -0.246  14.1011  18.8536  15.4573
 5YW  C16  C  CR16  0  -0.280  14.6940  19.4414  14.3525
 5YW  C17  C  CR16  0  -0.382  16.3065  23.1715   8.3694
 5YW  C18  C  CR6   0  -0.013  16.4638  23.9007   7.2088
 5YW  C19  C  CH2   0  -0.322  15.4256  24.8978   6.7427
 5YW  N2   N  NH1   0  -0.653  14.4075  25.1856   7.7200
 5YW  C20  C  C     0   0.529  14.6149  26.0485   8.7333
 5YW  O3   O  O     0  -0.466  15.6563  26.6733   8.8647
 5YW  C21  C  CR6   0  -0.038  13.4977  26.1966   9.7161
 5YW  C22  C  CR16  0  -0.275  12.1606  25.9799   9.3909
 5YW  C23  C  CR16  0  -0.263  11.1698  26.1422  10.3446
 5YW  C24  C  CR6   0  -0.005  11.4923  26.5188  11.6472
 5YW  C25  C  CR6   0   0.398  10.4356  26.6768  12.6706
 5YW  N3   N  N     0  -0.420   9.1819  26.4317  12.3028
 5YW  C26  C  CR16  0  -0.011   8.2404  26.5717  13.2239
 5YW  C27  C  CR16  0  -0.353   8.5295  26.9561  14.5222
 5YW  C28  C  CR16  0  -0.011   9.8650  27.1885  14.8038
 5YW  N4   N  N     0  -0.420  10.8130  27.0516  13.8890
 5YW  C29  C  CR16  0  -0.266  12.8308  26.7447  11.9678
 5YW  C30  C  CR16  0  -0.252  13.8182  26.5945  11.0118
 5YW  H1   H  HCH3  0   0.231  17.4824  25.5183   1.5195
 5YW  H2   H  HCH3  0   0.219  17.5756  23.8386   2.0365
 5YW  H3   H  HCH3  0   0.225  16.5591  24.9797   2.9148
 5YW  H4   H  HCH2  0   0.234  19.6196  25.1481   2.7130
 5YW  H5   H  HCH2  0   0.231  18.6209  26.2486   3.6326
 5YW  H6   H  HCH2  0   0.219  18.9573  23.2561   4.1421
 5YW  H7   H  HCH2  0   0.232  19.7504  24.5560   5.0446
 5YW  H8   H  HCR6  0   0.280  19.4703  22.6136   6.2795
 5YW  H9   H  HCR6  0   0.282  19.1682  21.3576   8.3186
 5YW  H10  H  HNH1  0   0.426  16.0864  21.7769  10.4098
 5YW  H13  H  HCR6  0   0.267  17.5281  17.5717  14.2131
 5YW  H14  H  HCR6  0   0.267  16.4608  16.5304  16.1793
 5YW  H15  H  HCR6  0   0.267  14.2682  17.3492  16.9777
 5YW  H16  H  HCR6  0   0.267  13.1419  19.2127  15.8058
 5YW  H17  H  HCR6  0   0.266  14.2024  20.2553  13.8362
 5YW  H18  H  HCR6  0   0.260  15.4158  23.3195   8.9697
 5YW  H19  H  HCH2  0   0.263  15.9101  25.8298   6.4506
 5YW  H20  H  HCH2  0   0.278  14.9267  24.5196   5.8483
 5YW  H21  H  HNH1  0   0.412  13.5871  24.6020   7.7256
 5YW  H22  H  HCR6  0   0.263  11.8672  25.7066   8.3853
 5YW  H23  H  HCR6  0   0.261  10.1367  25.9778  10.0729
 5YW  H24  H  HCR6  0   0.278   7.2209  26.3702  12.9149
 5YW  H25  H  HCR6  0   0.287   7.7591  27.0691  15.2706
 5YW  H26  H  HCR6  0   0.279  10.1826  27.4941  15.7944
 5YW  H27  H  HCR6  0   0.258  13.1010  27.0395  12.9719
 5YW  H28  H  HCR6  0   0.262  14.8500  26.7770  11.2800

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
 5YW  C1   C2   single    1.522  0.020  1.522
 5YW  C2   C3   single    1.514  0.020  1.514
 5YW  C3   O1   single    1.419  0.020  1.419
 5YW  O1   C4   single    1.347  0.020  1.347
 5YW  C19  C18  single    1.513  0.020  1.513
 5YW  C19  N2   single    1.440  0.020  1.440
 5YW  C4   C5   aromatic  1.388  0.020  1.388
 5YW  C4   C18  aromatic  1.403  0.020  1.403
 5YW  C5   C6   aromatic  1.391  0.020  1.391
 5YW  C18  C17  aromatic  1.380  0.020  1.380
 5YW  N2   C20  single    1.347  0.020  1.347
 5YW  C6   C7   aromatic  1.388  0.020  1.388
 5YW  C17  C7   aromatic  1.398  0.020  1.398
 5YW  C7   N1   single    1.402  0.020  1.402
 5YW  O2   C8   double    1.219  0.020  1.219
 5YW  C20  O3   double    1.222  0.020  1.222
 5YW  C20  C21  single    1.495  0.020  1.495
 5YW  C22  C23  aromatic  1.385  0.020  1.385
 5YW  C22  C21  aromatic  1.393  0.020  1.393
 5YW  C23  C24  aromatic  1.394  0.020  1.394
 5YW  N1   C8   single    1.352  0.020  1.352
 5YW  C21  C30  aromatic  1.393  0.020  1.393
 5YW  C8   C9   single    1.448  0.020  1.448
 5YW  N3   C26  aromatic  1.325  0.020  1.325
 5YW  N3   C25  aromatic  1.329  0.020  1.329
 5YW  C30  C29  aromatic  1.383  0.020  1.383
 5YW  C24  C25  single    1.479  0.020  1.479
 5YW  C24  C29  aromatic  1.395  0.020  1.395
 5YW  C26  C27  aromatic  1.385  0.020  1.385
 5YW  C25  N4   aromatic  1.329  0.020  1.329
 5YW  C9   C10  triple    1.206  0.020  1.206
 5YW  C27  C28  aromatic  1.385  0.020  1.385
 5YW  N4   C28  aromatic  1.325  0.020  1.325
 5YW  C10  C11  single    1.422  0.020  1.422
 5YW  C11  C16  aromatic  1.398  0.020  1.398
 5YW  C11  C12  aromatic  1.398  0.020  1.398
 5YW  C16  C15  aromatic  1.385  0.020  1.385
 5YW  C12  C13  aromatic  1.385  0.020  1.385
 5YW  C15  C14  aromatic  1.390  0.020  1.390
 5YW  C13  C14  aromatic  1.390  0.020  1.390
 5YW  C1   H1   single    0.970  0.020  1.090
 5YW  C1   H2   single    0.970  0.020  1.090
 5YW  C1   H3   single    0.970  0.020  1.090
 5YW  C2   H4   single    0.970  0.020  1.090
 5YW  C2   H5   single    0.970  0.020  1.090
 5YW  C3   H6   single    0.970  0.020  1.090
 5YW  C3   H7   single    0.970  0.020  1.090
 5YW  C5   H8   single    0.930  0.020  1.080
 5YW  C6   H9   single    0.930  0.020  1.080
 5YW  N1   H10  single    0.860  0.020  1.020
 5YW  C12  H13  single    0.930  0.020  1.080
 5YW  C13  H14  single    0.930  0.020  1.080
 5YW  C14  H15  single    0.930  0.020  1.080
 5YW  C15  H16  single    0.930  0.020  1.080
 5YW  C16  H17  single    0.930  0.020  1.080
 5YW  C17  H18  single    0.930  0.020  1.080
 5YW  C19  H19  single    0.970  0.020  1.090
 5YW  C19  H20  single    0.970  0.020  1.090
 5YW  N2   H21  single    0.860  0.020  1.020
 5YW  C22  H22  single    0.930  0.020  1.080
 5YW  C23  H23  single    0.930  0.020  1.080
 5YW  C26  H24  single    0.930  0.020  1.080
 5YW  C27  H25  single    0.930  0.020  1.080
 5YW  C28  H26  single    0.930  0.020  1.080
 5YW  C29  H27  single    0.930  0.020  1.080
 5YW  C30  H28  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
 5YW  H3   C1   H2   107.82  3.000
 5YW  H3   C1   H1   107.49  3.000
 5YW  H2   C1   H1   107.57  3.000
 5YW  H3   C1   C2   111.94  3.000
 5YW  H2   C1   C2   111.07  3.000
 5YW  H1   C1   C2   110.77  3.000
 5YW  H5   C2   H4   106.18  3.000
 5YW  H5   C2   C3   109.47  3.000
 5YW  H4   C2   C3   106.83  3.000
 5YW  H5   C2   C1   110.47  3.000
 5YW  H4   C2   C1   109.69  3.000
 5YW  C3   C2   C1   113.86  3.000
 5YW  H7   C3   H6   107.67  3.000
 5YW  H7   C3   O1   110.15  3.000
 5YW  H6   C3   O1   110.21  3.000
 5YW  H7   C3   C2   110.24  3.000
 5YW  H6   C3   C2   110.08  3.000
 5YW  O1   C3   C2   108.49  3.000
 5YW  C4   O1   C3   119.24  3.000
 5YW  C18  C4   C5   119.49  3.000
 5YW  C18  C4   O1   115.96  3.000
 5YW  C5   C4   O1   124.54  3.000
 5YW  H8   C5   C6   117.89  3.000
 5YW  H8   C5   C4   120.97  3.000
 5YW  C6   C5   C4   121.14  3.000
 5YW  H9   C6   C7   121.53  3.000
 5YW  H9   C6   C5   118.69  3.000
 5YW  C7   C6   C5   119.78  3.000
 5YW  C17  C7   N1   116.52  3.000
 5YW  N1   C7   C6   124.75  3.000
 5YW  C17  C7   C6   118.73  3.000
 5YW  H10  N1   C8   115.91  3.000
 5YW  H10  N1   C7   115.27  3.000
 5YW  C8   N1   C7   128.80  3.000
 5YW  C9   C8   O2   121.25  3.000
 5YW  C9   C8   N1   113.00  3.000
 5YW  O2   C8   N1   125.75  3.000
 5YW  C10  C9   C8   180.00  3.000
 5YW  C11  C10  C9   180.00  3.000
 5YW  C16  C11  C12  119.75  3.000
 5YW  C12  C11  C10  120.06  3.000
 5YW  C16  C11  C10  120.19  3.000
 5YW  H13  C12  C13  120.35  3.000
 5YW  H13  C12  C11  119.75  3.000
 5YW  C13  C12  C11  119.91  3.000
 5YW  H14  C13  C14  120.12  3.000
 5YW  H14  C13  C12  119.71  3.000
 5YW  C14  C13  C12  120.16  3.000
 5YW  H15  C14  C15  119.93  3.000
 5YW  H15  C14  C13  119.95  3.000
 5YW  C15  C14  C13  120.11  3.000
 5YW  H16  C15  C16  119.71  3.000
 5YW  H16  C15  C14  120.14  3.000
 5YW  C16  C15  C14  120.15  3.000
 5YW  H17  C16  C15  120.36  3.000
 5YW  H17  C16  C11  119.71  3.000
 5YW  C15  C16  C11  119.92  3.000
 5YW  H18  C17  C18  119.16  3.000
 5YW  H18  C17  C7   118.81  3.000
 5YW  C18  C17  C7   122.04  3.000
 5YW  C19  C18  C17  121.95  3.000
 5YW  C17  C18  C4   118.82  3.000
 5YW  C19  C18  C4   119.22  3.000
 5YW  H20  C19  H19  106.24  3.000
 5YW  H20  C19  N2   107.58  3.000
 5YW  H19  C19  N2   108.97  3.000
 5YW  H20  C19  C18  109.74  3.000
 5YW  H19  C19  C18  109.94  3.000
 5YW  N2   C19  C18  114.06  3.000
 5YW  H21  N2   C20  119.51  3.000
 5YW  H21  N2   C19  117.64  3.000
 5YW  C20  N2   C19  121.98  3.000
 5YW  C21  C20  O3   121.04  3.000
 5YW  C21  C20  N2   116.29  3.000
 5YW  O3   C20  N2   122.67  3.000
 5YW  C30  C21  C22  118.85  3.000
 5YW  C30  C21  C20  117.89  3.000
 5YW  C22  C21  C20  123.25  3.000
 5YW  H22  C22  C23  118.38  3.000
 5YW  H22  C22  C21  121.08  3.000
 5YW  C23  C22  C21  120.52  3.000
 5YW  H23  C23  C24  119.82  3.000
 5YW  H23  C23  C22  119.54  3.000
 5YW  C24  C23  C22  120.65  3.000
 5YW  C29  C24  C25  120.60  3.000
 5YW  C29  C24  C23  118.73  3.000
 5YW  C25  C24  C23  120.67  3.000
 5YW  N4   C25  N3   124.98  3.000
 5YW  N4   C25  C24  117.47  3.000
 5YW  N3   C25  C24  117.55  3.000
 5YW  C26  N3   C25  117.29  3.000
 5YW  H24  C26  C27  121.01  3.000
 5YW  H24  C26  N3   116.78  3.000
 5YW  C27  C26  N3   122.21  3.000
 5YW  H25  C27  C28  121.98  3.000
 5YW  H25  C27  C26  122.00  3.000
 5YW  C28  C27  C26  116.02  3.000
 5YW  H26  C28  N4   116.78  3.000
 5YW  H26  C28  C27  121.04  3.000
 5YW  N4   C28  C27  122.18  3.000
 5YW  C28  N4   C25  117.32  3.000
 5YW  H27  C29  C30  119.57  3.000
 5YW  H27  C29  C24  119.84  3.000
 5YW  C30  C29  C24  120.59  3.000
 5YW  H28  C30  C29  119.44  3.000
 5YW  H28  C30  C21  119.89  3.000
 5YW  C29  C30  C21  120.66  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
 5YW  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 5YW  CONST_02  C7   C17  C18  C4      0.00   0.0  0
 5YW  CONST_03  C17  C18  C4   C5      0.00   0.0  0
 5YW  CONST_04  C17  C7   C6   C5      0.00   0.0  0
 5YW  CONST_05  C18  C4   C5   C6      0.00   0.0  0
 5YW  CONST_06  C18  C17  C7   C6      0.00   0.0  0
 5YW  CONST_07  C14  C15  C16  C11     0.00   0.0  0
 5YW  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 5YW  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 5YW  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 5YW  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 5YW  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 5YW  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 5YW  CONST_14  C24  C29  C30  C21     0.00   0.0  0
 5YW  CONST_15  C25  C24  C23  C22   180.00   0.0  0
 5YW  CONST_16  C29  C24  C23  C22     0.00   0.0  0
 5YW  CONST_17  C29  C30  C21  C22     0.00   0.0  0
 5YW  CONST_18  C30  C21  C22  C23     0.00   0.0  0
 5YW  CONST_19  N3   C25  C24  C23     0.00   0.0  0
 5YW  CONST_20  N4   C25  C24  C23   180.00   0.0  0
 5YW  CONST_21  C30  C29  C24  C23     0.00   0.0  0
 5YW  CONST_22  C26  N3   C25  C24   180.00   0.0  0
 5YW  CONST_23  C28  N4   C25  C24   180.00   0.0  0
 5YW  CONST_24  C27  C26  N3   C25     0.00   0.0  0
 5YW  CONST_25  C30  C29  C24  C25   180.00   0.0  0
 5YW  CONST_26  C27  C28  N4   C25     0.00   0.0  0
 5YW  CONST_27  C28  C27  C26  N3      0.00   0.0  0
 5YW  CONST_28  C29  C24  C25  N3    180.00   0.0  0
 5YW  CONST_29  C28  N4   C25  N3      0.00   0.0  0
 5YW  CONST_30  N4   C25  N3   C26     0.00   0.0  0
 5YW  CONST_31  N4   C28  C27  C26     0.00   0.0  0
 5YW  CONST_32  C29  C24  C25  N4      0.00   0.0  0
 5YW  CONST_33  C6   C5   C4   O1    180.00   0.0  0
 5YW  CONST_34  C17  C18  C4   O1    180.00   0.0  0
 5YW  CONST_35  C19  C18  C4   C5    180.00   0.0  0
 5YW  CONST_36  N1   C7   C6   C5    180.00   0.0  0
 5YW  CONST_37  C19  C18  C17  C7    180.00   0.0  0
 5YW  CONST_38  C18  C17  C7   N1    180.00   0.0  0
 5YW  CONST_39  C15  C16  C11  C10   180.00   0.0  0
 5YW  CONST_40  C13  C12  C11  C10   180.00   0.0  0
 5YW  CONST_41  C23  C22  C21  C20   180.00   0.0  0
 5YW  CONST_42  C29  C30  C21  C20   180.00   0.0  0
 5YW  CONST_43  H9   C6   C5   C4    180.00   0.0  0
 5YW  CONST_44  H18  C17  C18  C4    180.00   0.0  0
 5YW  CONST_45  H18  C17  C7   C6    180.00   0.0  0
 5YW  CONST_46  H8   C5   C6   C7    180.00   0.0  0
 5YW  CONST_47  H16  C15  C16  C11   180.00   0.0  0
 5YW  CONST_48  H14  C13  C12  C11   180.00   0.0  0
 5YW  CONST_49  H17  C16  C11  C12   180.00   0.0  0
 5YW  CONST_50  H15  C14  C13  C12   180.00   0.0  0
 5YW  CONST_51  H16  C15  C14  C13   180.00   0.0  0
 5YW  CONST_52  H17  C16  C15  C14   180.00   0.0  0
 5YW  CONST_53  H13  C12  C13  C14   180.00   0.0  0
 5YW  CONST_54  H14  C13  C14  C15   180.00   0.0  0
 5YW  CONST_55  H13  C12  C11  C16   180.00   0.0  0
 5YW  CONST_56  H15  C14  C15  C16   180.00   0.0  0
 5YW  CONST_57  H9   C6   C7   C17   180.00   0.0  0
 5YW  CONST_58  H8   C5   C4   C18   180.00   0.0  0
 5YW  CONST_59  H23  C23  C22  C21   180.00   0.0  0
 5YW  CONST_60  H27  C29  C30  C21   180.00   0.0  0
 5YW  CONST_61  H28  C30  C21  C22   180.00   0.0  0
 5YW  CONST_62  H27  C29  C24  C23   180.00   0.0  0
 5YW  CONST_63  H22  C22  C23  C24   180.00   0.0  0
 5YW  CONST_64  H28  C30  C29  C24   180.00   0.0  0
 5YW  CONST_65  H24  C26  N3   C25   180.00   0.0  0
 5YW  CONST_66  H23  C23  C24  C25     0.00   0.0  0
 5YW  CONST_67  H27  C29  C24  C25     0.00   0.0  0
 5YW  CONST_68  H26  C28  N4   C25   180.00   0.0  0
 5YW  CONST_69  H25  C27  C26  N3    180.00   0.0  0
 5YW  CONST_70  H26  C28  C27  C26   180.00   0.0  0
 5YW  CONST_71  H24  C26  C27  C28   180.00   0.0  0
 5YW  CONST_72  H25  C27  C28  N4    180.00   0.0  0
 5YW  CONST_73  H23  C23  C24  C29   180.00   0.0  0
 5YW  CONST_74  H22  C22  C21  C30   180.00   0.0  0
 5YW  CONST_75  C8   N1   C7   C6      0.00   0.0  0
 5YW  CONST_76  C17  C7   N1   C8    180.00   0.0  0
 5YW  CONST_77  H10  N1   C7   C6    180.00   0.0  0
 5YW  CONST_78  H10  N1   C7   C17     0.00   0.0  0
 5YW  CONST_79  O2   C8   N1   C7      0.00   0.0  0
 5YW  CONST_80  C9   C8   N1   C7    180.00   0.0  0
 5YW  CONST_81  C21  C20  N2   C19   180.00   0.0  0
 5YW  CONST_82  H21  N2   C20  C21     0.00   0.0  0
 5YW  CONST_83  O3   C20  N2   C19     0.00   0.0  0
 5YW  CONST_84  H10  N1   C8   O2    180.00   0.0  0
 5YW  CONST_85  H10  N1   C8   C9      0.00   0.0  0
 5YW  CONST_86  H21  N2   C20  O3    180.00   0.0  0
 5YW  Var_01    C5   C4   O1   C3     -1.25  30.0  2
 5YW  Var_02    C18  C4   O1   C3    178.59  30.0  2
 5YW  Var_03    N2   C19  C18  C4   -170.28  30.0  2
 5YW  Var_04    N2   C19  C18  C17    10.60  30.0  2
 5YW  Var_05    C22  C21  C20  N2    -27.38  30.0  2
 5YW  Var_06    C30  C21  C20  N2    153.82  30.0  2
 5YW  Var_07    C22  C21  C20  O3    153.32  30.0  2
 5YW  Var_08    C30  C21  C20  O3    -25.49  30.0  2
 5YW  Var_09    H19  C19  C18  C4    -47.56  30.0  2
 5YW  Var_10    H20  C19  C18  C4     68.95  30.0  2
 5YW  Var_11    H19  C19  C18  C17   133.33  30.0  2
 5YW  Var_12    H20  C19  C18  C17  -110.17  30.0  2
 5YW  Var_13    C4   O1   C3   C2    179.92  30.0  3
 5YW  Var_14    C11  C10  C9   C8    -81.74  30.0  1
 5YW  Var_15    C20  N2   C19  C18    80.25  30.0  3
 5YW  Var_16    H6   C3   O1   C4     59.34  30.0  2
 5YW  Var_17    H7   C3   O1   C4    -59.33  30.0  2
 5YW  Var_18    H21  N2   C19  C18   -89.02  30.0  3
 5YW  Var_19    O1   C3   C2   C1    -62.87  30.0  3
 5YW  Var_20    C10  C9   C8   N1    149.99  30.0  3
 5YW  Var_21    C10  C9   C8   O2    -29.54  30.0  3
 5YW  Var_22    H6   C3   C2   C1     57.80  30.0  3
 5YW  Var_23    H7   C3   C2   C1    176.44  30.0  3
 5YW  Var_24    H1   C1   C2   C3   -176.29  30.0  3
 5YW  Var_25    H2   C1   C2   C3    -56.81  30.0  3
 5YW  Var_26    H3   C1   C2   C3     63.76  30.0  3
 5YW  Var_27    H4   C2   C3   O1    175.89  30.0  2
 5YW  Var_28    H5   C2   C3   O1     61.32  30.0  2
 5YW  Var_29    H19  C19  N2   C20   -43.01  30.0  1
 5YW  Var_30    H20  C19  N2   C20  -157.78  30.0  1

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
 5YW  plan-1  O1   0.020
 5YW  plan-1  C4   0.020
 5YW  plan-1  C5   0.020
 5YW  plan-1  C6   0.020
 5YW  plan-1  C7   0.020
 5YW  plan-1  N1   0.020
 5YW  plan-1  C17  0.020
 5YW  plan-1  C18  0.020
 5YW  plan-1  C19  0.020
 5YW  plan-1  H8   0.020
 5YW  plan-1  H9   0.020
 5YW  plan-1  H18  0.020
 5YW  plan-2  C9   0.020
 5YW  plan-2  C10  0.020
 5YW  plan-2  C11  0.020
 5YW  plan-2  C12  0.020
 5YW  plan-2  C13  0.020
 5YW  plan-2  C14  0.020
 5YW  plan-2  C15  0.020
 5YW  plan-2  C16  0.020
 5YW  plan-2  H13  0.020
 5YW  plan-2  H14  0.020
 5YW  plan-2  H15  0.020
 5YW  plan-2  H16  0.020
 5YW  plan-2  H17  0.020
 5YW  plan-3  C20  0.020
 5YW  plan-3  C21  0.020
 5YW  plan-3  C22  0.020
 5YW  plan-3  C23  0.020
 5YW  plan-3  C24  0.020
 5YW  plan-3  C25  0.020
 5YW  plan-3  C29  0.020
 5YW  plan-3  C30  0.020
 5YW  plan-3  H22  0.020
 5YW  plan-3  H23  0.020
 5YW  plan-3  H27  0.020
 5YW  plan-3  H28  0.020
 5YW  plan-4  C24  0.020
 5YW  plan-4  C25  0.020
 5YW  plan-4  N3   0.020
 5YW  plan-4  C26  0.020
 5YW  plan-4  C27  0.020
 5YW  plan-4  C28  0.020
 5YW  plan-4  N4   0.020
 5YW  plan-4  H24  0.020
 5YW  plan-4  H25  0.020
 5YW  plan-4  H26  0.020
 5YW  plan-5  C7   0.020
 5YW  plan-5  N1   0.020
 5YW  plan-5  C8   0.020
 5YW  plan-5  O2   0.020
 5YW  plan-5  C9   0.020
 5YW  plan-5  H10  0.020
 5YW  plan-6  C19  0.020
 5YW  plan-6  N2   0.020
 5YW  plan-6  C20  0.020
 5YW  plan-6  O3   0.020
 5YW  plan-6  C21  0.020
 5YW  plan-6  H21  0.020

