# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 23:39:58 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[C@@H]1c3onc(n3)c4ccncc4
#
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
 T7W  T7W  "(R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid"  ligand  51  30  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T7W
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
 T7W  C11  C  CH2    0  -0.490  11.5861  -24.9406  -29.3060
 T7W  C12  C  CH1    0  -0.301  12.8104  -24.3142  -29.9773
 T7W  C13  C  CR5    0   0.591  13.9269  -24.1378  -28.9955
 T7W  C14  C  CR5    0   0.335  15.3241  -24.2417  -27.4692
 T7W  C15  C  CR6    0   0.100  15.9858  -24.6465  -26.2294
 T7W  C16  C  CR16   0  -0.359  15.4006  -25.5971  -25.4021
 T7W  C17  C  CR16   0  -0.051  16.0610  -25.9561  -24.2366
 T7W  C18  C  CR16   0  -0.054  17.7794  -24.5341  -24.6604
 T7W  C10  C  CR5    0   0.312  10.9438  -23.8656  -28.5164
 T7W  C1   C  CT     0  -0.068  13.6419  -20.7154  -32.9676
 T7W  N    N  NT     0  -0.480  12.4937  -23.0562  -30.6352
 T7W  C    C  CH3    0  -0.638  14.7395  -21.3667  -33.8092
 T7W  O    O  O      0  -0.589  12.2325  -20.6248  -35.5867
 T7W  C19  C  CR16   0  -0.349  17.2081  -24.1026  -25.8456
 T7W  C2   C  CH3    0  -0.655  14.2596  -20.2741  -31.6369
 T7W  C3   C  CH2    0  -0.563  13.1065  -19.4504  -33.6570
 T7W  C4   C  C      0   0.417  12.4199  -19.5185  -35.0403
 T7W  C5   C  CH2    0  -0.559  12.4517  -21.6705  -32.7092
 T7W  C6   C  C      0   0.567  12.7927  -22.9405  -31.9675
 T7W  C7   C  CH2    0  -0.373  12.0083  -21.9719  -29.7844
 T7W  C8   C  CR5    0   0.102  11.1394  -22.5340  -28.7126
 T7W  C9   C  CR15   0   0.073   9.8196  -22.6871  -27.0600
 T7W  N1   N  N      0  -0.455  10.4384  -21.8008  -27.7995
 T7W  N2   N  NR15   0  -0.628  10.0929  -23.9500  -27.4546
 T7W  N3   N  N      0  -0.455  14.1305  -24.7552  -27.8832
 T7W  N4   N  N      0  -0.395  17.2261  -25.4426  -23.8643
 T7W  N5   N  N      0  -0.137  15.8187  -23.3563  -28.2808
 T7W  O1   O  OC    -1  -0.619  12.0938  -18.4067  -35.5052
 T7W  O2   O  O      0  -0.483  13.3079  -23.8742  -32.5675
 T7W  O3   O  O      0  -0.318  14.9022  -23.2874  -29.2860
 T7W  H1   H  HCH2   0   0.284  10.9231  -25.3292  -30.0828
 T7W  H2   H  HCH2   0   0.278  11.8889  -25.7897  -28.6918
 T7W  H3   H  HCH1   0   0.338  13.1765  -24.9943  -30.7492
 T7W  H4   H  HCR6   0   0.277  14.4526  -26.0526  -25.6521
 T7W  H5   H  HCR6   0   0.271  15.6226  -26.6962  -23.5768
 T7W  H6   H  HCR6   0   0.271  18.7310  -24.1240  -24.3421
 T7W  H7   H  HCH3   0   0.215  15.2290  -22.1822  -33.2766
 T7W  H8   H  HCH3   0   0.227  14.3522  -21.7526  -34.7495
 T7W  H9   H  HCH3   0   0.209  15.5073  -20.6250  -34.0411
 T7W  H10  H  HCR6   0   0.276  17.7122  -23.3607  -26.4493
 T7W  H11  H  HCH3   0   0.223  13.5249  -19.7823  -30.9960
 T7W  H12  H  HCH3   0   0.225  14.6851  -21.1127  -31.0819
 T7W  H13  H  HCH3   0   0.230  15.0675  -19.5602  -31.8121
 T7W  H14  H  HCH2   0   0.223  13.9403  -18.7438  -33.7492
 T7W  H15  H  HCH2   0   0.222  12.4020  -18.9612  -32.9724
 T7W  H16  H  HCH2   0   0.243  11.6600  -21.0992  -32.2245
 T7W  H17  H  HCH2   0   0.279  12.0598  -21.9811  -33.6767
 T7W  H18  H  HCH2   0   0.257  12.8430  -21.4087  -29.3536
 T7W  H19  H  HCH2   0   0.280  11.4402  -21.2626  -30.3815
 T7W  H20  H  HCR5   0   0.276   9.1637  -22.4734  -26.2301
 T7W  H21  H  HNR5   0   0.418   9.7408  -24.7945  -27.0306

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
 T7W  O    C4   deloc     1.248  0.020  1.248
 T7W  C4   O1   deloc     1.248  0.020  1.248
 T7W  C4   C3   single    1.546  0.020  1.546
 T7W  C    C1   single    1.529  0.020  1.529
 T7W  C3   C1   single    1.537  0.020  1.537
 T7W  C1   C5   single    1.548  0.020  1.548
 T7W  C1   C2   single    1.532  0.020  1.532
 T7W  C5   C6   single    1.510  0.020  1.510
 T7W  O2   C6   double    1.224  0.020  1.224
 T7W  C6   N    single    1.370  0.020  1.370
 T7W  N    C12  single    1.455  0.020  1.455
 T7W  N    C7   single    1.461  0.020  1.461
 T7W  C12  C11  single    1.530  0.020  1.530
 T7W  C12  C13  single    1.497  0.020  1.497
 T7W  C7   C8   single    1.490  0.020  1.490
 T7W  C11  C10  single    1.480  0.020  1.480
 T7W  C8   C10  aromatic  1.360  0.020  1.360
 T7W  C8   N1   aromatic  1.365  0.020  1.365
 T7W  C13  O3   aromatic  1.326  0.020  1.326
 T7W  C13  N3   aromatic  1.288  0.020  1.288
 T7W  C10  N2   aromatic  1.363  0.020  1.363
 T7W  O3   N5   aromatic  1.362  0.020  1.362
 T7W  N1   C9   aromatic  1.310  0.020  1.310
 T7W  N3   C14  aromatic  1.364  0.020  1.364
 T7W  N2   C9   aromatic  1.351  0.020  1.351
 T7W  N5   C14  aromatic  1.299  0.020  1.299
 T7W  C14  C15  single    1.462  0.020  1.462
 T7W  C15  C16  aromatic  1.389  0.020  1.389
 T7W  C15  C19  aromatic  1.392  0.020  1.392
 T7W  C16  C17  aromatic  1.387  0.020  1.387
 T7W  C19  C18  aromatic  1.385  0.020  1.385
 T7W  C17  N4   aromatic  1.327  0.020  1.327
 T7W  C18  N4   aromatic  1.329  0.020  1.329
 T7W  C11  H1   single    0.970  0.020  1.090
 T7W  C11  H2   single    0.970  0.020  1.090
 T7W  C12  H3   single    0.970  0.020  1.090
 T7W  C16  H4   single    0.930  0.020  1.080
 T7W  C17  H5   single    0.930  0.020  1.080
 T7W  C18  H6   single    0.930  0.020  1.080
 T7W  C    H7   single    0.970  0.020  1.090
 T7W  C    H8   single    0.970  0.020  1.090
 T7W  C    H9   single    0.970  0.020  1.090
 T7W  C19  H10  single    0.930  0.020  1.080
 T7W  C2   H11  single    0.970  0.020  1.090
 T7W  C2   H12  single    0.970  0.020  1.090
 T7W  C2   H13  single    0.970  0.020  1.090
 T7W  C3   H14  single    0.970  0.020  1.090
 T7W  C3   H15  single    0.970  0.020  1.090
 T7W  C5   H16  single    0.970  0.020  1.090
 T7W  C5   H17  single    0.970  0.020  1.090
 T7W  C7   H18  single    0.970  0.020  1.090
 T7W  C7   H19  single    0.970  0.020  1.090
 T7W  C9   H20  single    0.930  0.020  1.080
 T7W  N2   H21  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
 T7W  H2   C11  H1   106.97  3.000
 T7W  H2   C11  C10  112.67  3.000
 T7W  H1   C11  C10  111.97  3.000
 T7W  H2   C11  C12  110.09  3.000
 T7W  H1   C11  C12  108.61  3.000
 T7W  C10  C11  C12  106.49  3.000
 T7W  H3   C12  N    106.97  3.000
 T7W  H3   C12  C13  106.68  3.000
 T7W  N    C12  C13  110.92  3.000
 T7W  H3   C12  C11  108.87  3.000
 T7W  C13  C12  C11  110.92  3.000
 T7W  N    C12  C11  112.22  3.000
 T7W  O3   C13  N3   112.35  3.000
 T7W  N3   C13  C12  128.87  3.000
 T7W  O3   C13  C12  118.71  3.000
 T7W  N5   C14  N3   113.59  3.000
 T7W  N5   C14  C15  123.10  3.000
 T7W  N3   C14  C15  123.31  3.000
 T7W  C19  C15  C16  118.23  3.000
 T7W  C19  C15  C14  121.53  3.000
 T7W  C16  C15  C14  120.24  3.000
 T7W  H4   C16  C17  120.19  3.000
 T7W  H4   C16  C15  121.32  3.000
 T7W  C17  C16  C15  118.49  3.000
 T7W  H5   C17  N4   116.66  3.000
 T7W  H5   C17  C16  119.71  3.000
 T7W  N4   C17  C16  123.63  3.000
 T7W  H6   C18  N4   116.63  3.000
 T7W  H6   C18  C19  119.72  3.000
 T7W  N4   C18  C19  123.65  3.000
 T7W  N2   C10  C8   105.23  3.000
 T7W  N2   C10  C11  129.88  3.000
 T7W  C8   C10  C11  124.87  3.000
 T7W  C5   C1   C3   108.36  3.000
 T7W  C5   C1   C2   110.05  3.000
 T7W  C3   C1   C2   107.04  3.000
 T7W  C2   C1   C    108.14  3.000
 T7W  C5   C1   C    112.40  3.000
 T7W  C3   C1   C    110.72  3.000
 T7W  C7   N    C6   125.17  3.000
 T7W  C7   N    C12  116.79  3.000
 T7W  C6   N    C12  117.73  3.000
 T7W  H9   C    H8   107.92  3.000
 T7W  H9   C    H7   107.22  3.000
 T7W  H8   C    H7   108.47  3.000
 T7W  H9   C    C1   109.40  3.000
 T7W  H8   C    C1   111.80  3.000
 T7W  H7   C    C1   111.85  3.000
 T7W  H10  C19  C18  119.96  3.000
 T7W  H10  C19  C15  121.57  3.000
 T7W  C18  C19  C15  118.47  3.000
 T7W  H13  C2   H12  107.17  3.000
 T7W  H13  C2   H11  107.31  3.000
 T7W  H12  C2   H11  108.05  3.000
 T7W  H13  C2   C1   110.31  3.000
 T7W  H12  C2   C1   112.17  3.000
 T7W  H11  C2   C1   111.61  3.000
 T7W  H15  C3   H14  104.67  3.000
 T7W  H15  C3   C4   107.02  3.000
 T7W  H14  C3   C4   106.91  3.000
 T7W  H15  C3   C1   108.10  3.000
 T7W  H14  C3   C1   107.64  3.000
 T7W  C4   C3   C1   121.32  3.000
 T7W  O1   C4   C3   114.21  3.000
 T7W  C3   C4   O    119.84  3.000
 T7W  O1   C4   O    125.95  3.000
 T7W  H17  C5   H16  106.45  3.000
 T7W  H17  C5   C6   106.13  3.000
 T7W  H16  C5   C6   112.74  3.000
 T7W  H17  C5   C1   107.72  3.000
 T7W  H16  C5   C1   108.01  3.000
 T7W  C6   C5   C1   115.30  3.000
 T7W  O2   C6   C5   119.74  3.000
 T7W  O2   C6   N    120.28  3.000
 T7W  C5   C6   N    119.96  3.000
 T7W  H19  C7   H18  106.18  3.000
 T7W  H19  C7   C8   109.66  3.000
 T7W  H18  C7   C8   110.82  3.000
 T7W  H19  C7   N    109.74  3.000
 T7W  H18  C7   N    110.95  3.000
 T7W  C8   C7   N    109.43  3.000
 T7W  N1   C8   C7   125.33  3.000
 T7W  N1   C8   C10  110.83  3.000
 T7W  C7   C8   C10  123.84  3.000
 T7W  H20  C9   N2   122.19  3.000
 T7W  H20  C9   N1   125.97  3.000
 T7W  N2   C9   N1   111.84  3.000
 T7W  C9   N1   C8   104.89  3.000
 T7W  H21  N2   C9   126.11  3.000
 T7W  H21  N2   C10  126.67  3.000
 T7W  C9   N2   C10  107.21  3.000
 T7W  C14  N3   C13  102.71  3.000
 T7W  C18  N4   C17  117.53  3.000
 T7W  O3   N5   C14  103.85  3.000
 T7W  N5   O3   C13  107.51  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
 T7W  CONST_01  C14  N5   O3   C13     0.00   0.0  0
 T7W  CONST_02  N5   C14  N3   C13     0.00   0.0  0
 T7W  CONST_03  C15  C14  N3   C13   180.00   0.0  0
 T7W  CONST_04  O3   C13  N3   C14     0.00   0.0  0
 T7W  CONST_05  C17  C16  C15  C14   180.00   0.0  0
 T7W  CONST_06  C18  C19  C15  C14   180.00   0.0  0
 T7W  CONST_07  O3   N5   C14  C15   180.00   0.0  0
 T7W  CONST_08  N4   C17  C16  C15     0.00   0.0  0
 T7W  CONST_09  N4   C18  C19  C15     0.00   0.0  0
 T7W  CONST_10  N3   C14  C15  C16     0.00   0.0  0
 T7W  CONST_11  N5   C14  C15  C16   180.00   0.0  0
 T7W  CONST_12  C18  C19  C15  C16     0.00   0.0  0
 T7W  CONST_13  C18  N4   C17  C16     0.00   0.0  0
 T7W  CONST_14  C19  C15  C16  C17     0.00   0.0  0
 T7W  CONST_15  C19  C18  N4   C17     0.00   0.0  0
 T7W  CONST_16  C9   N1   C8   C10     0.00   0.0  0
 T7W  CONST_17  N1   C9   N2   C10     0.00   0.0  0
 T7W  CONST_18  N3   C14  C15  C19   180.00   0.0  0
 T7W  CONST_19  N5   C14  C15  C19     0.00   0.0  0
 T7W  CONST_20  C9   N2   C10  C8      0.00   0.0  0
 T7W  CONST_21  N2   C9   N1   C8      0.00   0.0  0
 T7W  CONST_22  N2   C10  C8   N1      0.00   0.0  0
 T7W  CONST_23  N5   O3   C13  N3      0.00   0.0  0
 T7W  CONST_24  O3   N5   C14  N3      0.00   0.0  0
 T7W  CONST_25  N5   O3   C13  C12   180.00   0.0  0
 T7W  CONST_26  C14  N3   C13  C12   180.00   0.0  0
 T7W  CONST_27  H21  N2   C10  C11     0.00   0.0  0
 T7W  CONST_28  H4   C16  C15  C14     0.00   0.0  0
 T7W  CONST_29  H10  C19  C15  C14     0.00   0.0  0
 T7W  CONST_30  H5   C17  C16  C15   180.00   0.0  0
 T7W  CONST_31  H6   C18  C19  C15   180.00   0.0  0
 T7W  CONST_32  H10  C19  C15  C16   180.00   0.0  0
 T7W  CONST_33  H6   C18  N4   C17   180.00   0.0  0
 T7W  CONST_34  H5   C17  N4   C18   180.00   0.0  0
 T7W  CONST_35  H20  C9   N2   C10   180.00   0.0  0
 T7W  CONST_36  H4   C16  C15  C19   180.00   0.0  0
 T7W  CONST_37  H21  N2   C10  C8    180.00   0.0  0
 T7W  CONST_38  H20  C9   N1   C8    180.00   0.0  0
 T7W  CONST_39  H21  N2   C9   N1    180.00   0.0  0
 T7W  CONST_40  H4   C16  C17  N4    180.00   0.0  0
 T7W  CONST_41  H10  C19  C18  N4    180.00   0.0  0
 T7W  CONST_42  C5   C6   N    C12   180.00   0.0  0
 T7W  CONST_43  O2   C6   N    C12     0.00   0.0  0
 T7W  CONST_44  C7   N    C6   C5      0.00   0.0  0
 T7W  CONST_45  O2   C6   N    C7    180.00   0.0  0
 T7W  Var_01    C8   C7   N    C12   -36.74  30.0  1
 T7W  Var_02    C8   C10  C11  C12    19.57  30.0  1
 T7W  Var_03    N2   C10  C11  C12  -158.44  30.0  1
 T7W  Var_04    N    C7   C8   C10     5.17  30.0  1
 T7W  Var_05    N1   C8   C7   N    -174.95  30.0  1
 T7W  Var_06    C8   C7   N    C6    149.90  30.0  1
 T7W  Var_07    H18  C7   N    C12    85.86  30.0  1
 T7W  Var_08    H19  C7   N    C12  -157.11  30.0  1
 T7W  Var_09    H18  C7   C8   C10  -117.50  30.0  1
 T7W  Var_10    H19  C7   C8   C10   125.60  30.0  1
 T7W  Var_11    H1   C11  C10  C8    -99.00  30.0  1
 T7W  Var_12    H2   C11  C10  C8    140.36  30.0  1
 T7W  Var_13    H18  C7   C8   N1     62.38  30.0  1
 T7W  Var_14    H19  C7   C8   N1    -54.52  30.0  1
 T7W  Var_15    H1   C11  C10  N2     82.99  30.0  1
 T7W  Var_16    H2   C11  C10  N2    -37.65  30.0  1
 T7W  Var_17    H18  C7   N    C6    -87.51  30.0  1
 T7W  Var_18    H19  C7   N    C6     29.52  30.0  1
 T7W  Var_19    N    C6   C5   C1    102.44  30.0  3
 T7W  Var_20    H16  C5   C6   N     -22.24  30.0  2
 T7W  Var_21    H17  C5   C6   N    -138.40  30.0  2
 T7W  Var_22    O    C4   C3   C1      3.59  30.0  2
 T7W  Var_23    O1   C4   C3   C1   -176.73  30.0  2
 T7W  Var_24    O2   C6   C5   C1    -79.23  30.0  3
 T7W  Var_25    C4   C3   C1   C      61.89  30.0  2
 T7W  Var_26    C6   C5   C1   C      60.39  30.0  3
 T7W  Var_27    C4   C3   C1   C2    179.55  30.0  2
 T7W  Var_28    C6   C5   C1   C2    -60.20  30.0  3
 T7W  Var_29    C6   C5   C1   C3   -176.92  30.0  3
 T7W  Var_30    C5   C1   C3   C4    -61.80  30.0  3
 T7W  Var_31    H14  C3   C1   C     -61.53  30.0  2
 T7W  Var_32    H15  C3   C1   C    -174.09  30.0  2
 T7W  Var_33    H16  C5   C1   C    -172.50  30.0  3
 T7W  Var_34    H17  C5   C1   C     -57.89  30.0  3
 T7W  Var_35    H11  C2   C1   C     178.94  30.0  3
 T7W  Var_36    H12  C2   C1   C     -59.65  30.0  3
 T7W  Var_37    H13  C2   C1   C      59.75  30.0  3
 T7W  Var_38    H14  C3   C4   O     127.36  30.0  3
 T7W  Var_39    H15  C3   C4   O    -120.92  30.0  3
 T7W  Var_40    H7   C    C1   C2     55.00  30.0  3
 T7W  Var_41    H8   C    C1   C2    176.88  30.0  3
 T7W  Var_42    H9   C    C1   C2    -63.64  30.0  3
 T7W  Var_43    H14  C3   C1   C2     56.12  30.0  2
 T7W  Var_44    H15  C3   C1   C2    -56.44  30.0  2
 T7W  Var_45    H16  C5   C1   C2     66.91  30.0  3
 T7W  Var_46    H17  C5   C1   C2   -178.48  30.0  3
 T7W  Var_47    H7   C    C1   C3    171.98  30.0  3
 T7W  Var_48    H8   C    C1   C3    -66.15  30.0  3
 T7W  Var_49    H9   C    C1   C3     53.34  30.0  3
 T7W  Var_50    H16  C5   C1   C3    -49.82  30.0  3
 T7W  Var_51    H17  C5   C1   C3     64.80  30.0  3
 T7W  Var_52    H11  C2   C1   C3     59.61  30.0  3
 T7W  Var_53    H12  C2   C1   C3   -178.98  30.0  3
 T7W  Var_54    H13  C2   C1   C3    -59.58  30.0  3
 T7W  Var_55    H7   C    C1   C5    -66.68  30.0  3
 T7W  Var_56    H8   C    C1   C5     55.20  30.0  3
 T7W  Var_57    H9   C    C1   C5    174.68  30.0  3
 T7W  Var_58    H14  C3   C1   C5    174.77  30.0  2
 T7W  Var_59    H15  C3   C1   C5     62.21  30.0  2
 T7W  Var_60    H11  C2   C1   C5    -57.94  30.0  3
 T7W  Var_61    H12  C2   C1   C5     63.47  30.0  3
 T7W  Var_62    H13  C2   C1   C5   -177.13  30.0  3
 T7W  Var_63    H14  C3   C4   O1    -52.96  30.0  3
 T7W  Var_64    H15  C3   C4   O1     58.76  30.0  3
 T7W  Var_65    H16  C5   C6   O2    156.09  30.0  2
 T7W  Var_66    H17  C5   C6   O2     39.93  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T7W  chir_01  C12  N  C11  C13  positiv

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
 T7W  plan-1  C12  0.020
 T7W  plan-1  C13  0.020
 T7W  plan-1  C14  0.020
 T7W  plan-1  C15  0.020
 T7W  plan-1  N3   0.020
 T7W  plan-1  N5   0.020
 T7W  plan-1  O3   0.020
 T7W  plan-2  C14  0.020
 T7W  plan-2  C15  0.020
 T7W  plan-2  C16  0.020
 T7W  plan-2  C17  0.020
 T7W  plan-2  C18  0.020
 T7W  plan-2  C19  0.020
 T7W  plan-2  N4   0.020
 T7W  plan-2  H4   0.020
 T7W  plan-2  H5   0.020
 T7W  plan-2  H6   0.020
 T7W  plan-2  H10  0.020
 T7W  plan-3  C11  0.020
 T7W  plan-3  C10  0.020
 T7W  plan-3  C7   0.020
 T7W  plan-3  C8   0.020
 T7W  plan-3  C9   0.020
 T7W  plan-3  N1   0.020
 T7W  plan-3  N2   0.020
 T7W  plan-3  H20  0.020
 T7W  plan-3  H21  0.020
 T7W  plan-4  C12  0.020
 T7W  plan-4  N    0.020
 T7W  plan-4  C5   0.020
 T7W  plan-4  C6   0.020
 T7W  plan-4  C7   0.020
 T7W  plan-4  O2   0.020
 T7W  plan-5  O    0.020
 T7W  plan-5  C3   0.020
 T7W  plan-5  C4   0.020
 T7W  plan-5  O1   0.020

