# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 02:11:10 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: ~{N}-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4CCOc34)n5cnnc25
#
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
 EKR  EKR  "N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine"
  ligand  54  30  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EKR
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
 EKR  C1   C  CR16  0  -0.094  33.7086  -10.4173  -31.2247
 EKR  C2   C  CR6   0  -0.075  34.3043  -10.0935  -32.4110
 EKR  C3   C  CR56  0   0.458  34.5937  -11.2030  -33.2525
 EKR  C11  C  CR6   0   0.079  34.6192   -8.7089  -32.7870
 EKR  C12  C  CR16  0  -0.299  33.7285   -7.6772  -32.4776
 EKR  C13  C  CR16  0  -0.268  34.0325   -6.3600  -32.7735
 EKR  C14  C  CR6   0   0.082  35.2329   -6.0259  -33.3963
 EKR  C15  C  CR16  0  -0.294  36.1140   -7.0522  -33.7155
 EKR  C16  C  CR16  0  -0.286  35.8151   -8.3750  -33.4214
 EKR  C17  C  CH2   0  -0.326  35.5485   -4.5924  -33.7322
 EKR  C19  C  CH3   0  -0.518  35.3624   -2.3148  -33.0316
 EKR  C20  C  CH3   0  -0.517  36.2631   -3.9424  -31.5354
 EKR  C21  C  CH2   0  -0.367  32.5971  -14.2015  -30.0251
 EKR  C22  C  CR6   0  -0.003  31.1647  -13.7335  -30.0815
 EKR  C23  C  CR16  0  -0.295  30.3358  -14.0595  -31.1576
 EKR  C24  C  CR16  0  -0.263  29.0213  -13.6227  -31.2297
 EKR  C25  C  CR16  0  -0.333  28.4827  -12.8392  -30.2085
 EKR  C26  C  CR56  0  -0.024  29.2840  -12.5106  -29.1351
 EKR  C27  C  CR56  0   0.391  30.5988  -12.9597  -29.0814
 EKR  C28  C  CH2   0  -0.517  29.0092  -11.7342  -27.8798
 EKR  C29  C  CH2   0  -0.187  30.4268  -11.5701  -27.3145
 EKR  N4   N  N     0  -0.593  34.2527  -12.4655  -32.8144
 EKR  C5   C  CR6   0   0.787  33.6361  -12.6750  -31.5982
 EKR  N6   N  N     0  -0.475  33.3755  -11.6652  -30.8242
 EKR  N7   N  N     0  -0.345  35.1391  -11.2923  -34.4407
 EKR  N8   N  N     0  -0.293  35.1616  -12.6008  -34.7831
 EKR  C9   C  CR15  0   0.048  34.6393  -13.3006  -33.8275
 EKR  N10  N  NH1   0  -0.673  33.3328  -13.9255  -31.2430
 EKR  N18  N  NT    0  -0.401  35.3269   -3.6989  -32.6125
 EKR  O30  O  O     0  -0.490  31.2440  -12.5607  -27.9644
 EKR  H1   H  HCR6  0   0.271  33.4767   -9.6347  -30.5114
 EKR  H2   H  HCR6  0   0.249  32.7778   -7.9091  -32.0132
 EKR  H3   H  HCR6  0   0.243  33.3263   -5.5800  -32.5178
 EKR  H4   H  HCR6  0   0.248  37.0572   -6.8168  -34.1946
 EKR  H5   H  HCR6  0   0.247  36.5313   -9.1466  -33.6696
 EKR  H6   H  HCH2  0   0.210  36.5804   -4.5266  -34.1177
 EKR  H7   H  HCH2  0   0.249  34.8972   -4.2710  -34.5516
 EKR  H8   H  HCH3  0   0.233  35.1351   -1.6636  -32.1865
 EKR  H9   H  HCH3  0   0.191  36.3386   -2.0068  -33.4378
 EKR  H10  H  HCH3  0   0.232  34.6101   -2.1359  -33.8012
 EKR  H11  H  HCH3  0   0.233  36.0387   -3.2862  -30.6937
 EKR  H12  H  HCH3  0   0.236  36.1835   -4.9708  -31.1825
 EKR  H13  H  HCH3  0   0.192  37.3102   -3.7674  -31.8293
 EKR  H14  H  HCH2  0   0.286  32.6383  -15.2814  -29.8834
 EKR  H15  H  HCH2  0   0.271  33.1180  -13.7531  -29.1801
 EKR  H16  H  HCR6  0   0.249  30.7370  -14.6603  -31.9658
 EKR  H17  H  HCR6  0   0.248  28.4129  -13.8911  -32.0833
 EKR  H18  H  HCR6  0   0.251  27.4570  -12.4956  -30.2612
 EKR  H19  H  HCH2  0   0.267  28.5328  -10.7709  -28.0607
 EKR  H20  H  HCH2  0   0.264  28.3618  -12.2981  -27.2036
 EKR  H21  H  HCH2  0   0.244  30.4899  -11.7277  -26.2392
 EKR  H22  H  HCH2  0   0.235  30.8319  -10.5819  -27.5468
 EKR  H23  H  HCR5  0   0.322  34.5260  -14.3725  -33.8209
 EKR  H24  H  HNH1  0   0.426  33.4711  -14.6870  -31.8857

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
 EKR  N8   N7   aromatic  1.353  0.020  1.353
 EKR  N8   C9   aromatic  1.294  0.020  1.294
 EKR  N7   C3   aromatic  1.310  0.020  1.310
 EKR  C17  C14  single    1.506  0.020  1.506
 EKR  C17  N18  single    1.450  0.020  1.450
 EKR  C9   N4   aromatic  1.369  0.020  1.369
 EKR  C15  C14  aromatic  1.390  0.020  1.390
 EKR  C15  C16  aromatic  1.388  0.020  1.388
 EKR  C14  C13  aromatic  1.393  0.020  1.393
 EKR  C16  C11  aromatic  1.394  0.020  1.394
 EKR  C3   N4   aromatic  1.379  0.020  1.379
 EKR  C3   C2   aromatic  1.422  0.020  1.422
 EKR  C13  C12  aromatic  1.384  0.020  1.384
 EKR  N4   C5   aromatic  1.380  0.020  1.380
 EKR  C19  N18  single    1.447  0.020  1.447
 EKR  C11  C12  aromatic  1.398  0.020  1.398
 EKR  C11  C2   single    1.469  0.020  1.469
 EKR  N18  C20  single    1.448  0.020  1.448
 EKR  C2   C1   aromatic  1.366  0.020  1.366
 EKR  C5   N10  single    1.335  0.020  1.335
 EKR  C5   N6   aromatic  1.299  0.020  1.299
 EKR  N10  C21  single    1.449  0.020  1.449
 EKR  C1   N6   aromatic  1.352  0.020  1.352
 EKR  C24  C23  aromatic  1.387  0.020  1.387
 EKR  C24  C25  aromatic  1.395  0.020  1.395
 EKR  C23  C22  aromatic  1.397  0.020  1.397
 EKR  C22  C21  single    1.508  0.020  1.508
 EKR  C22  C27  aromatic  1.385  0.020  1.385
 EKR  C25  C26  aromatic  1.379  0.020  1.379
 EKR  C27  C26  aromatic  1.390  0.020  1.390
 EKR  C27  O30  single    1.350  0.020  1.350
 EKR  C26  C28  single    1.501  0.020  1.501
 EKR  O30  C29  single    1.439  0.020  1.439
 EKR  C28  C29  single    1.535  0.020  1.535
 EKR  C1   H1   single    0.930  0.020  1.080
 EKR  C12  H2   single    0.930  0.020  1.080
 EKR  C13  H3   single    0.930  0.020  1.080
 EKR  C15  H4   single    0.930  0.020  1.080
 EKR  C16  H5   single    0.930  0.020  1.080
 EKR  C17  H6   single    0.970  0.020  1.090
 EKR  C17  H7   single    0.970  0.020  1.090
 EKR  C19  H8   single    0.970  0.020  1.090
 EKR  C19  H9   single    0.970  0.020  1.090
 EKR  C19  H10  single    0.970  0.020  1.090
 EKR  C20  H11  single    0.970  0.020  1.090
 EKR  C20  H12  single    0.970  0.020  1.090
 EKR  C20  H13  single    0.970  0.020  1.090
 EKR  C21  H14  single    0.970  0.020  1.090
 EKR  C21  H15  single    0.970  0.020  1.090
 EKR  C23  H16  single    0.930  0.020  1.080
 EKR  C24  H17  single    0.930  0.020  1.080
 EKR  C25  H18  single    0.930  0.020  1.080
 EKR  C28  H19  single    0.970  0.020  1.090
 EKR  C28  H20  single    0.970  0.020  1.090
 EKR  C29  H21  single    0.970  0.020  1.090
 EKR  C29  H22  single    0.970  0.020  1.090
 EKR  C9   H23  single    0.930  0.020  1.080
 EKR  N10  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
 EKR  H1   C1   N6   114.75  3.000
 EKR  H1   C1   C2   119.57  3.000
 EKR  N6   C1   C2   125.68  3.000
 EKR  C11  C2   C3   122.70  3.000
 EKR  C11  C2   C1   122.62  3.000
 EKR  C3   C2   C1   114.68  3.000
 EKR  N7   C3   N4   109.18  3.000
 EKR  N4   C3   C2   118.41  3.000
 EKR  N7   C3   C2   132.40  3.000
 EKR  C16  C11  C12  118.07  3.000
 EKR  C12  C11  C2   120.16  3.000
 EKR  C16  C11  C2   121.74  3.000
 EKR  H2   C12  C13  119.23  3.000
 EKR  H2   C12  C11  119.75  3.000
 EKR  C13  C12  C11  121.01  3.000
 EKR  H3   C13  C14  119.65  3.000
 EKR  H3   C13  C12  119.47  3.000
 EKR  C14  C13  C12  120.88  3.000
 EKR  C17  C14  C15  121.26  3.000
 EKR  C15  C14  C13  118.15  3.000
 EKR  C17  C14  C13  120.58  3.000
 EKR  H4   C15  C16  119.22  3.000
 EKR  H4   C15  C14  119.53  3.000
 EKR  C16  C15  C14  121.25  3.000
 EKR  H5   C16  C15  119.26  3.000
 EKR  H5   C16  C11  120.10  3.000
 EKR  C15  C16  C11  120.62  3.000
 EKR  H7   C17  H6   106.10  3.000
 EKR  H7   C17  N18  107.83  3.000
 EKR  H6   C17  N18  112.09  3.000
 EKR  H7   C17  C14  108.77  3.000
 EKR  H6   C17  C14  109.31  3.000
 EKR  N18  C17  C14  112.48  3.000
 EKR  H10  C19  H9   107.77  3.000
 EKR  H10  C19  H8   107.75  3.000
 EKR  H9   C19  H8   107.67  3.000
 EKR  H10  C19  N18  110.14  3.000
 EKR  H9   C19  N18  113.34  3.000
 EKR  H8   C19  N18  109.97  3.000
 EKR  H13  C20  H12  107.79  3.000
 EKR  H13  C20  H11  107.81  3.000
 EKR  H12  C20  H11  107.62  3.000
 EKR  H13  C20  N18  112.93  3.000
 EKR  H12  C20  N18  110.63  3.000
 EKR  H11  C20  N18  109.88  3.000
 EKR  H15  C21  H14  106.79  3.000
 EKR  H15  C21  N10  109.31  3.000
 EKR  H14  C21  N10  106.18  3.000
 EKR  H15  C21  C22  110.82  3.000
 EKR  H14  C21  C22  110.38  3.000
 EKR  N10  C21  C22  113.06  3.000
 EKR  C27  C22  C23  116.36  3.000
 EKR  C27  C22  C21  122.30  3.000
 EKR  C23  C22  C21  121.33  3.000
 EKR  H16  C23  C24  119.11  3.000
 EKR  H16  C23  C22  118.95  3.000
 EKR  C24  C23  C22  121.93  3.000
 EKR  H17  C24  C25  119.98  3.000
 EKR  H17  C24  C23  119.72  3.000
 EKR  C25  C24  C23  120.30  3.000
 EKR  H18  C25  C26  120.83  3.000
 EKR  H18  C25  C24  120.54  3.000
 EKR  C26  C25  C24  118.63  3.000
 EKR  C28  C26  C27  107.93  3.000
 EKR  C28  C26  C25  131.88  3.000
 EKR  C27  C26  C25  120.16  3.000
 EKR  O30  C27  C26  112.85  3.000
 EKR  O30  C27  C22  124.54  3.000
 EKR  C26  C27  C22  122.60  3.000
 EKR  H20  C28  H19  107.45  3.000
 EKR  H20  C28  C29  111.98  3.000
 EKR  H19  C28  C29  111.73  3.000
 EKR  H20  C28  C26  111.04  3.000
 EKR  H19  C28  C26  113.47  3.000
 EKR  C29  C28  C26  101.20  3.000
 EKR  H22  C29  H21  108.62  3.000
 EKR  H22  C29  O30  108.41  3.000
 EKR  H21  C29  O30  108.27  3.000
 EKR  H22  C29  C28  111.14  3.000
 EKR  H21  C29  C28  113.70  3.000
 EKR  O30  C29  C28  106.53  3.000
 EKR  C9   N4   C5   133.33  3.000
 EKR  C5   N4   C3   121.97  3.000
 EKR  C9   N4   C3   104.69  3.000
 EKR  N10  C5   N6   121.61  3.000
 EKR  N6   C5   N4   119.81  3.000
 EKR  N10  C5   N4   118.58  3.000
 EKR  C5   N6   C1   119.44  3.000
 EKR  N8   N7   C3   107.60  3.000
 EKR  C9   N8   N7   109.23  3.000
 EKR  H23  C9   N8   125.77  3.000
 EKR  H23  C9   N4   124.92  3.000
 EKR  N8   C9   N4   109.30  3.000
 EKR  H24  N10  C5   120.53  3.000
 EKR  H24  N10  C21  117.54  3.000
 EKR  C5   N10  C21  121.15  3.000
 EKR  C20  N18  C19  111.14  3.000
 EKR  C20  N18  C17  111.85  3.000
 EKR  C19  N18  C17  111.24  3.000
 EKR  C29  O30  C27  107.79  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
 EKR  CONST_01  N7   C3   C2   C1    180.00   0.0  0
 EKR  CONST_02  N4   C3   C2   C1      0.00   0.0  0
 EKR  CONST_05  N4   C5   N6   C1      0.00   0.0  0
 EKR  CONST_06  N8   N7   C3   C2    180.00   0.0  0
 EKR  CONST_07  C9   N4   C3   C2    180.00   0.0  0
 EKR  CONST_08  C5   N4   C3   C2      0.00   0.0  0
 EKR  CONST_09  C15  C16  C11  C2    180.00   0.0  0
 EKR  CONST_10  C13  C12  C11  C2    180.00   0.0  0
 EKR  CONST_11  C5   N6   C1   C2      0.00   0.0  0
 EKR  CONST_12  C9   N8   N7   C3      0.00   0.0  0
 EKR  CONST_13  N8   C9   N4   C3      0.00   0.0  0
 EKR  CONST_14  N6   C5   N4   C3      0.00   0.0  0
 EKR  CONST_17  N6   C1   C2   C3      0.00   0.0  0
 EKR  CONST_18  C14  C15  C16  C11     0.00   0.0  0
 EKR  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 EKR  CONST_20  N7   C3   C2   C11     0.00   0.0  0
 EKR  CONST_21  N4   C3   C2   C11   180.00   0.0  0
 EKR  CONST_22  N6   C1   C2   C11   180.00   0.0  0
 EKR  CONST_23  C15  C14  C13  C12     0.00   0.0  0
 EKR  CONST_24  C15  C16  C11  C12     0.00   0.0  0
 EKR  CONST_25  C16  C15  C14  C13     0.00   0.0  0
 EKR  CONST_26  C16  C11  C12  C13     0.00   0.0  0
 EKR  CONST_27  C25  C24  C23  C22     0.00   0.0  0
 EKR  CONST_28  C25  C26  C27  C22     0.00   0.0  0
 EKR  CONST_29  C26  C25  C24  C23     0.00   0.0  0
 EKR  CONST_30  C26  C27  C22  C23     0.00   0.0  0
 EKR  CONST_31  C27  C22  C23  C24     0.00   0.0  0
 EKR  CONST_32  C27  C26  C25  C24     0.00   0.0  0
 EKR  CONST_33  N7   N8   C9   N4      0.00   0.0  0
 EKR  CONST_34  N8   N7   C3   N4      0.00   0.0  0
 EKR  CONST_35  N8   C9   N4   C5    180.00   0.0  0
 EKR  CONST_36  N7   C3   N4   C5    180.00   0.0  0
 EKR  CONST_37  C9   N4   C5   N6    180.00   0.0  0
 EKR  CONST_38  C9   N4   C3   N7      0.00   0.0  0
 EKR  CONST_39  N10  C5   N6   C1    180.00   0.0  0
 EKR  CONST_40  N10  C5   N4   C3    180.00   0.0  0
 EKR  CONST_41  C17  C14  C13  C12   180.00   0.0  0
 EKR  CONST_42  C17  C14  C15  C16   180.00   0.0  0
 EKR  CONST_43  C24  C23  C22  C21   180.00   0.0  0
 EKR  CONST_44  C26  C27  C22  C21   180.00   0.0  0
 EKR  CONST_45  O30  C27  C22  C21     0.00   0.0  0
 EKR  CONST_46  N10  C5   N4   C9      0.00   0.0  0
 EKR  CONST_47  H5   C16  C11  C2      0.00   0.0  0
 EKR  CONST_48  H2   C12  C11  C2      0.00   0.0  0
 EKR  CONST_49  H23  C9   N4   C3    180.00   0.0  0
 EKR  CONST_50  H1   C1   C2   C3    180.00   0.0  0
 EKR  CONST_51  H4   C15  C16  C11   180.00   0.0  0
 EKR  CONST_52  H3   C13  C12  C11   180.00   0.0  0
 EKR  CONST_53  H1   C1   C2   C11     0.00   0.0  0
 EKR  CONST_54  H5   C16  C11  C12   180.00   0.0  0
 EKR  CONST_55  H4   C15  C14  C13   180.00   0.0  0
 EKR  CONST_56  H5   C16  C15  C14   180.00   0.0  0
 EKR  CONST_57  H2   C12  C13  C14   180.00   0.0  0
 EKR  CONST_58  H3   C13  C14  C15   180.00   0.0  0
 EKR  CONST_59  H2   C12  C11  C16   180.00   0.0  0
 EKR  CONST_60  H17  C24  C23  C22   180.00   0.0  0
 EKR  CONST_61  H18  C25  C24  C23   180.00   0.0  0
 EKR  CONST_62  H16  C23  C24  C25   180.00   0.0  0
 EKR  CONST_63  H17  C24  C25  C26   180.00   0.0  0
 EKR  CONST_64  H16  C23  C22  C27   180.00   0.0  0
 EKR  CONST_65  H18  C25  C26  C27   180.00   0.0  0
 EKR  CONST_66  H18  C25  C26  C28     0.00   0.0  0
 EKR  CONST_67  H23  C9   N4   C5      0.00   0.0  0
 EKR  CONST_68  H1   C1   N6   C5    180.00   0.0  0
 EKR  CONST_69  H23  C9   N8   N7    180.00   0.0  0
 EKR  CONST_70  N4   C5   N10  C21   180.00   0.0  0
 EKR  CONST_71  N6   C5   N10  C21     0.00   0.0  0
 EKR  CONST_72  H24  N10  C5   N4      0.00   0.0  0
 EKR  CONST_73  H24  N10  C5   N6    180.00   0.0  0
 EKR  Var_01    C29  O30  C27  C22   168.69  30.0  1
 EKR  Var_02    C29  C28  C26  C25  -169.89  30.0  1
 EKR  Var_03    C29  O30  C27  C26   -11.27  30.0  1
 EKR  Var_04    O30  C29  C28  C26   -18.34  30.0  1
 EKR  Var_05    C29  C28  C26  C27    12.05  30.0  1
 EKR  Var_06    C28  C29  O30  C27    18.72  30.0  1
 EKR  Var_07    H19  C28  C26  C25   -50.06  30.0  1
 EKR  Var_08    H20  C28  C26  C25    71.10  30.0  1
 EKR  Var_09    H21  C29  C28  C26  -137.51  30.0  1
 EKR  Var_10    H22  C29  C28  C26    99.56  30.0  1
 EKR  Var_11    H19  C28  C26  C27   131.89  30.0  1
 EKR  Var_12    H20  C28  C26  C27  -106.96  30.0  1
 EKR  Var_13    H21  C29  O30  C27   141.36  30.0  1
 EKR  Var_14    H22  C29  O30  C27  -100.98  30.0  1
 EKR  Var_15    H19  C28  C29  O30  -139.41  30.0  1
 EKR  Var_16    H20  C28  C29  O30    99.99  30.0  1
 EKR  Var_17    N18  C17  C14  C13    48.82  30.0  2
 EKR  Var_18    N18  C17  C14  C15  -132.25  30.0  2
 EKR  Var_19    C5   N10  C21  C22    68.58  30.0  1
 EKR  Var_20    N10  C21  C22  C23    49.99  30.0  2
 EKR  Var_21    N10  C21  C22  C27  -129.85  30.0  2
 EKR  Var_22    H6   C17  C14  C13   174.01  30.0  2
 EKR  Var_23    H7   C17  C14  C13   -70.56  30.0  2
 EKR  Var_24    H6   C17  C14  C15    -7.06  30.0  2
 EKR  Var_25    H7   C17  C14  C15   108.37  30.0  2
 EKR  Var_26    H14  C21  C22  C23   -68.78  30.0  2
 EKR  Var_27    H15  C21  C22  C23   173.11  30.0  2
 EKR  Var_28    H14  C21  C22  C27   111.38  30.0  2
 EKR  Var_29    H15  C21  C22  C27    -6.73  30.0  2
 EKR  Var_30    C19  N18  C17  C14  -167.91  30.0  3
 EKR  Var_31    C20  N18  C17  C14    67.16  30.0  3
 EKR  Var_32    H24  N10  C21  C22  -101.35  30.0  1
 EKR  Var_33    H14  C21  N10  C5   -170.24  30.0  3
 EKR  Var_34    H15  C21  N10  C5    -55.37  30.0  3
 EKR  Var_35    H8   C19  N18  C17   176.65  30.0  3
 EKR  Var_36    H9   C19  N18  C17   -62.78  30.0  3
 EKR  Var_37    H10  C19  N18  C17    58.05  30.0  3
 EKR  Var_38    H11  C20  N18  C17  -177.37  30.0  3
 EKR  Var_39    H12  C20  N18  C17   -58.69  30.0  3
 EKR  Var_40    H13  C20  N18  C17    62.22  30.0  3
 EKR  Var_41    H6   C17  N18  C19    68.44  30.0  1
 EKR  Var_42    H7   C17  N18  C19   -47.98  30.0  1
 EKR  Var_43    H11  C20  N18  C19    57.64  30.0  3
 EKR  Var_44    H12  C20  N18  C19   176.32  30.0  3
 EKR  Var_45    H13  C20  N18  C19   -62.77  30.0  3
 EKR  Var_46    H6   C17  N18  C20   -56.50  30.0  1
 EKR  Var_47    H7   C17  N18  C20  -172.91  30.0  1
 EKR  Var_48    H8   C19  N18  C20   -58.01  30.0  3
 EKR  Var_49    H9   C19  N18  C20    62.56  30.0  3
 EKR  Var_50    H10  C19  N18  C20  -176.62  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
 EKR  plan-1  C2   0.020
 EKR  plan-1  C11  0.020
 EKR  plan-1  C12  0.020
 EKR  plan-1  C13  0.020
 EKR  plan-1  C14  0.020
 EKR  plan-1  C15  0.020
 EKR  plan-1  C16  0.020
 EKR  plan-1  C17  0.020
 EKR  plan-1  H2   0.020
 EKR  plan-1  H3   0.020
 EKR  plan-1  H4   0.020
 EKR  plan-1  H5   0.020
 EKR  plan-2  C21  0.020
 EKR  plan-2  C22  0.020
 EKR  plan-2  C23  0.020
 EKR  plan-2  C24  0.020
 EKR  plan-2  C25  0.020
 EKR  plan-2  C26  0.020
 EKR  plan-2  C27  0.020
 EKR  plan-2  C28  0.020
 EKR  plan-2  O30  0.020
 EKR  plan-2  H16  0.020
 EKR  plan-2  H17  0.020
 EKR  plan-2  H18  0.020
 EKR  plan-3  C2   0.020
 EKR  plan-3  C3   0.020
 EKR  plan-3  N4   0.020
 EKR  plan-3  C5   0.020
 EKR  plan-3  N7   0.020
 EKR  plan-3  N8   0.020
 EKR  plan-3  C9   0.020
 EKR  plan-3  H23  0.020
 EKR  plan-4  C21  0.020
 EKR  plan-4  C5   0.020
 EKR  plan-4  N10  0.020
 EKR  plan-4  H24  0.020
 EKR  plan-5  C1   0.020
 EKR  plan-5  C5   0.020
 EKR  plan-5  N6   0.020

