# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:34:12 2021
#   Inital geometry file: a 144 line input string
#   Ligand name: 2-(2-methylpyridin-4-yl)-~{N}-[2-morpholin-4-yl-5-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cc4oc(nc4nc3N5CC[C@@H](O)C5)N6CCOCC6
#
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
 FJ0  FJ0  2-(2-methylpyridin-4-yl)-~{N}-[2-morpholin-4-yl-5-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide  ligand  61  36  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FJ0
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
 FJ0  C15  C  CR5   0   0.027  31.3114   6.4467   -9.2687
 FJ0  C17  C  CR15  0   0.015  31.8094   5.7476  -10.3151
 FJ0  C18  C  CR6   0   0.079  32.7419   9.0200  -11.2405
 FJ0  C19  C  CR16  0  -0.364  33.4582   8.9459  -12.4292
 FJ0  C22  C  CR16  0  -0.381  32.5130  10.2719  -10.6783
 FJ0  C21  C  CR6   0   0.259  33.0022  11.4051  -11.3148
 FJ0  C20  C  CR16  0  -0.062  33.9068  10.1334  -12.9857
 FJ0  C10  C  CH2   0  -0.289  28.4523   9.3872   -7.5154
 FJ0  C9   C  CH2   0  -0.326  26.4850   5.6316   -0.1490
 FJ0  O2   O  OH1   0  -0.675  27.5152  11.8767   -6.2715
 FJ0  C8   C  CH2   0  -0.188  26.9444   5.1251    1.2059
 FJ0  C7   C  CH2   0  -0.187  27.6116   3.0828    0.3190
 FJ0  C1   C  CR56  0   0.292  28.2006   7.0261   -3.7027
 FJ0  C2   C  CR6   0   0.395  29.0211   8.0440   -5.5382
 FJ0  C3   C  CR6   0   0.239  29.5158   6.8191   -6.0465
 FJ0  O3   O  O     0  -0.465  30.2516   4.7581   -8.0127
 FJ0  C4   C  CR16  0  -0.314  29.2908   5.6285   -5.3481
 FJ0  O4   O  O     0  -0.395  32.3913   6.6333  -11.1432
 FJ0  C5   C  CR5   0   0.769  27.6467   5.5889   -2.2653
 FJ0  C6   C  CH2   0  -0.330  27.1891   3.4805   -1.0847
 FJ0  C14  C  C     0   0.466  30.5625   5.9348   -8.1063
 FJ0  C16  C  CR5   0   0.543  32.2239   7.8364  -10.5722
 FJ0  N6   N  N     0  -0.421  33.6910  11.3276  -12.4544
 FJ0  N5   N  N     0  -0.450  31.5881   7.7786   -9.4539
 FJ0  N4   N  NH1   0  -0.743  30.2734   6.9004   -7.2128
 FJ0  N3   N  NT    0  -0.555  29.2456   9.1952   -6.2967
 FJ0  C13  C  CH2   0  -0.275  29.4178  10.4810   -5.6159
 FJ0  C12  C  CH1   0  -0.013  28.8505  11.5312   -6.5789
 FJ0  C11  C  CH2   0  -0.478  28.8337  10.8011   -7.9142
 FJ0  N    N  N     0  -0.452  28.3897   8.1444   -4.3739
 FJ0  C    C  CR56  0   0.284  28.6127   5.7844   -4.1708
 FJ0  O    O  O     0  -0.468  28.2446   4.8609   -3.2401
 FJ0  N1   N  N     0  -0.528  27.5840   6.8720   -2.4863
 FJ0  N2   N  NT    0  -0.536  27.2117   4.9307   -1.1948
 FJ0  O1   O  O2    0  -0.481  26.8292   3.7231    1.3004
 FJ0  H1   H  HCR5  0   0.320  31.8289   4.7068  -10.5908
 FJ0  H2   H  HCR6  0   0.275  33.6696   8.0065  -12.9199
 FJ0  H3   H  HCH3  0   0.257  33.7292  13.2390  -10.4842
 FJ0  H4   H  HCH3  0   0.256  32.2937  13.4177  -11.4797
 FJ0  H5   H  HCH3  0   0.242  32.1586  12.7433   -9.8529
 FJ0  H6   H  HCR6  0   0.272  31.9556  10.3622   -9.7556
 FJ0  H7   H  HCR6  0   0.271  34.4704  10.1107  -13.9117
 FJ0  H9   H  HCH2  0   0.238  28.7050   8.6550   -8.2841
 FJ0  H10  H  HCH2  0   0.279  26.6716   6.7004   -0.2254
 FJ0  H11  H  HCH2  0   0.252  25.4098   5.4653   -0.2752
 FJ0  H12  H  HOH1  0   0.449  27.4935  12.2459   -5.3834
 FJ0  H13  H  HCH2  0   0.214  27.9825   5.4396    1.3791
 FJ0  H14  H  HCH2  0   0.250  26.3235   5.5613    1.9890
 FJ0  H15  H  HCH2  0   0.251  27.4849   2.0071    0.4451
 FJ0  H16  H  HCH2  0   0.214  28.6754   3.3199    0.4568
 FJ0  H17  H  HCR6  0   0.299  29.6519   4.6730   -5.6954
 FJ0  H18  H  HCH2  0   0.254  26.1796   3.1132   -1.2974
 FJ0  H19  H  HCH2  0   0.279  27.8687   3.0247   -1.8007
 FJ0  H20  H  HNH1  0   0.424  30.5963   7.8380   -7.4274
 FJ0  H21  H  HCH2  0   0.233  30.4797  10.6577   -5.4253
 FJ0  H22  H  HCH2  0   0.240  28.9014  10.5156   -4.6541
 FJ0  H23  H  HCH1  0   0.232  29.4884  12.4223   -6.6006
 FJ0  H24  H  HCH2  0   0.241  29.8365  10.8041   -8.3477
 FJ0  H25  H  HCH2  0   0.255  28.1520  11.2507   -8.6358
 FJ0  C23  C  CH3   0  -0.714  32.7788  12.7723  -10.7469
 FJ0  H8   H  HCH2  0   0.231  27.3762   9.3040   -7.3219

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
 FJ0  C20  N6   aromatic  1.325  0.020  1.325
 FJ0  C20  C19  aromatic  1.386  0.020  1.386
 FJ0  N6   C21  aromatic  1.334  0.020  1.334
 FJ0  C19  C18  aromatic  1.390  0.020  1.390
 FJ0  C21  C23  single    1.497  0.020  1.497
 FJ0  C21  C22  aromatic  1.389  0.020  1.389
 FJ0  C18  C22  aromatic  1.391  0.020  1.391
 FJ0  C18  C16  single    1.455  0.020  1.455
 FJ0  O4   C16  aromatic  1.342  0.020  1.342
 FJ0  O4   C17  aromatic  1.345  0.020  1.345
 FJ0  C16  N5   aromatic  1.288  0.020  1.288
 FJ0  C17  C15  aromatic  1.353  0.020  1.353
 FJ0  N5   C15  aromatic  1.373  0.020  1.373
 FJ0  C15  C14  single    1.474  0.020  1.474
 FJ0  C14  O3   double    1.221  0.020  1.221
 FJ0  C14  N4   single    1.347  0.020  1.347
 FJ0  C11  C10  single    1.518  0.020  1.518
 FJ0  C11  C12  single    1.522  0.020  1.522
 FJ0  N4   C3   single    1.393  0.020  1.393
 FJ0  C10  N3   single    1.467  0.020  1.467
 FJ0  C12  C13  single    1.534  0.020  1.534
 FJ0  C12  O2   single    1.413  0.020  1.413
 FJ0  C3   C2   aromatic  1.415  0.020  1.415
 FJ0  C3   C4   aromatic  1.399  0.020  1.399
 FJ0  N3   C13  single    1.465  0.020  1.465
 FJ0  N3   C2   single    1.397  0.020  1.397
 FJ0  C2   N    aromatic  1.328  0.020  1.328
 FJ0  C4   C    aromatic  1.368  0.020  1.368
 FJ0  N    C1   aromatic  1.318  0.020  1.318
 FJ0  C    C1   aromatic  1.389  0.020  1.389
 FJ0  C    O    aromatic  1.362  0.020  1.362
 FJ0  C1   N1   aromatic  1.372  0.020  1.372
 FJ0  O    C5   aromatic  1.356  0.020  1.356
 FJ0  N1   C5   aromatic  1.304  0.020  1.304
 FJ0  C5   N2   single    1.330  0.020  1.330
 FJ0  N2   C6   single    1.455  0.020  1.455
 FJ0  N2   C9   single    1.454  0.020  1.454
 FJ0  C6   C7   single    1.519  0.020  1.519
 FJ0  C9   C8   single    1.518  0.020  1.518
 FJ0  C7   O1   single    1.409  0.020  1.409
 FJ0  C8   O1   single    1.410  0.020  1.410
 FJ0  C17  H1   single    0.930  0.020  1.080
 FJ0  C19  H2   single    0.930  0.020  1.080
 FJ0  C23  H3   single    0.970  0.020  1.090
 FJ0  C23  H4   single    0.970  0.020  1.090
 FJ0  C23  H5   single    0.970  0.020  1.090
 FJ0  C22  H6   single    0.930  0.020  1.080
 FJ0  C20  H7   single    0.930  0.020  1.080
 FJ0  C10  H8   single    0.970  0.020  1.090
 FJ0  C10  H9   single    0.970  0.020  1.090
 FJ0  C9   H10  single    0.970  0.020  1.090
 FJ0  C9   H11  single    0.970  0.020  1.090
 FJ0  O2   H12  single    0.850  0.020  0.980
 FJ0  C8   H13  single    0.970  0.020  1.090
 FJ0  C8   H14  single    0.970  0.020  1.090
 FJ0  C7   H15  single    0.970  0.020  1.090
 FJ0  C7   H16  single    0.970  0.020  1.090
 FJ0  C4   H17  single    0.930  0.020  1.080
 FJ0  C6   H18  single    0.970  0.020  1.090
 FJ0  C6   H19  single    0.970  0.020  1.090
 FJ0  N4   H20  single    0.860  0.020  1.020
 FJ0  C13  H21  single    0.970  0.020  1.090
 FJ0  C13  H22  single    0.970  0.020  1.090
 FJ0  C12  H23  single    0.970  0.020  1.090
 FJ0  C11  H24  single    0.970  0.020  1.090
 FJ0  C11  H25  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
 FJ0  N5   C15  C14  123.06  3.000
 FJ0  C14  C15  C17  128.10  3.000
 FJ0  N5   C15  C17  108.82  3.000
 FJ0  H1   C17  O4   118.10  3.000
 FJ0  H1   C17  C15  134.73  3.000
 FJ0  O4   C17  C15  107.16  3.000
 FJ0  C16  C18  C22  119.20  3.000
 FJ0  C16  C18  C19  122.22  3.000
 FJ0  C22  C18  C19  118.58  3.000
 FJ0  H2   C19  C20  119.94  3.000
 FJ0  H2   C19  C18  122.38  3.000
 FJ0  C20  C19  C18  117.68  3.000
 FJ0  H6   C22  C21  120.29  3.000
 FJ0  H6   C22  C18  120.30  3.000
 FJ0  C21  C22  C18  119.41  3.000
 FJ0  N6   C21  C22  121.74  3.000
 FJ0  C22  C21  C23  121.25  3.000
 FJ0  N6   C21  C23  117.01  3.000
 FJ0  H7   C20  N6   116.50  3.000
 FJ0  H7   C20  C19  119.55  3.000
 FJ0  N6   C20  C19  123.95  3.000
 FJ0  H9   C10  H8   107.49  3.000
 FJ0  H9   C10  C11  112.44  3.000
 FJ0  H8   C10  C11  111.33  3.000
 FJ0  H9   C10  N3   111.85  3.000
 FJ0  H8   C10  N3   111.98  3.000
 FJ0  C11  C10  N3   101.79  3.000
 FJ0  H11  C9   H10  108.03  3.000
 FJ0  H11  C9   N2   109.55  3.000
 FJ0  H10  C9   N2   109.72  3.000
 FJ0  H11  C9   C8   110.45  3.000
 FJ0  H10  C9   C8   109.80  3.000
 FJ0  N2   C9   C8   109.27  3.000
 FJ0  H12  O2   C12  108.42  3.000
 FJ0  H14  C8   H13  108.08  3.000
 FJ0  H14  C8   O1   107.64  3.000
 FJ0  H13  C8   O1   110.58  3.000
 FJ0  H14  C8   C9   109.58  3.000
 FJ0  H13  C8   C9   109.35  3.000
 FJ0  O1   C8   C9   111.53  3.000
 FJ0  H16  C7   H15  108.13  3.000
 FJ0  H16  C7   O1   110.63  3.000
 FJ0  H15  C7   O1   107.65  3.000
 FJ0  H16  C7   C6   109.19  3.000
 FJ0  H15  C7   C6   109.44  3.000
 FJ0  O1   C7   C6   111.73  3.000
 FJ0  N1   C1   C    109.36  3.000
 FJ0  N1   C1   N    127.67  3.000
 FJ0  C    C1   N    122.96  3.000
 FJ0  N    C2   N3   119.34  3.000
 FJ0  N    C2   C3   123.11  3.000
 FJ0  N3   C2   C3   117.52  3.000
 FJ0  N4   C3   C4   123.72  3.000
 FJ0  C4   C3   C2   120.08  3.000
 FJ0  N4   C3   C2   116.12  3.000
 FJ0  H17  C4   C    122.96  3.000
 FJ0  H17  C4   C3   122.64  3.000
 FJ0  C    C4   C3   114.36  3.000
 FJ0  C16  O4   C17  105.93  3.000
 FJ0  N2   C5   N1   127.44  3.000
 FJ0  N2   C5   O    117.22  3.000
 FJ0  N1   C5   O    115.33  3.000
 FJ0  H19  C6   H18  107.92  3.000
 FJ0  H19  C6   N2   111.00  3.000
 FJ0  H18  C6   N2   109.51  3.000
 FJ0  H19  C6   C7   108.96  3.000
 FJ0  H18  C6   C7   110.37  3.000
 FJ0  N2   C6   C7   109.07  3.000
 FJ0  N4   C14  O3   125.84  3.000
 FJ0  N4   C14  C15  112.52  3.000
 FJ0  O3   C14  C15  121.63  3.000
 FJ0  N5   C16  O4   113.00  3.000
 FJ0  N5   C16  C18  127.69  3.000
 FJ0  O4   C16  C18  119.31  3.000
 FJ0  C20  N6   C21  118.64  3.000
 FJ0  C16  N5   C15  105.08  3.000
 FJ0  H20  N4   C14  116.99  3.000
 FJ0  H20  N4   C3   113.83  3.000
 FJ0  C14  N4   C3   129.07  3.000
 FJ0  C13  N3   C2   119.34  3.000
 FJ0  C2   N3   C10  118.17  3.000
 FJ0  C13  N3   C10  109.56  3.000
 FJ0  H22  C13  H21  107.50  3.000
 FJ0  H22  C13  C12  110.87  3.000
 FJ0  H21  C13  C12  110.98  3.000
 FJ0  H22  C13  N3   112.42  3.000
 FJ0  H21  C13  N3   109.70  3.000
 FJ0  C12  C13  N3   105.41  3.000
 FJ0  H23  C12  C11  112.28  3.000
 FJ0  H23  C12  C13  110.72  3.000
 FJ0  C11  C12  C13  103.09  3.000
 FJ0  H23  C12  O2   110.82  3.000
 FJ0  C13  C12  O2   112.36  3.000
 FJ0  C11  C12  O2   107.32  3.000
 FJ0  H25  C11  H24  108.08  3.000
 FJ0  H25  C11  C12  112.95  3.000
 FJ0  H24  C11  C12  109.68  3.000
 FJ0  H25  C11  C10  113.65  3.000
 FJ0  H24  C11  C10  109.73  3.000
 FJ0  C12  C11  C10  102.66  3.000
 FJ0  C2   N    C1   116.78  3.000
 FJ0  O    C    C4   130.17  3.000
 FJ0  O    C    C1   107.19  3.000
 FJ0  C4   C    C1   122.62  3.000
 FJ0  C    O    C5   104.27  3.000
 FJ0  C5   N1   C1   103.84  3.000
 FJ0  C6   N2   C5   124.02  3.000
 FJ0  C6   N2   C9   114.74  3.000
 FJ0  C5   N2   C9   120.27  3.000
 FJ0  C7   O1   C8   111.09  3.000
 FJ0  H5   C23  H4   108.32  3.000
 FJ0  H5   C23  H3   108.06  3.000
 FJ0  H4   C23  H3   107.23  3.000
 FJ0  H5   C23  C21  111.85  3.000
 FJ0  H4   C23  C21  110.61  3.000
 FJ0  H3   C23  C21  110.61  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
 FJ0  CONST_01  C16  O4   C17  C15     0.00   0.0  0
 FJ0  CONST_02  C18  C16  N5   C15   180.00   0.0  0
 FJ0  CONST_03  O4   C16  N5   C15     0.00   0.0  0
 FJ0  CONST_04  C18  C16  O4   C17   180.00   0.0  0
 FJ0  CONST_05  N5   C16  O4   C17     0.00   0.0  0
 FJ0  CONST_06  C16  N5   C15  C17     0.00   0.0  0
 FJ0  CONST_07  N6   C20  C19  C18     0.00   0.0  0
 FJ0  CONST_08  N6   C21  C22  C18     0.00   0.0  0
 FJ0  CONST_09  C21  N6   C20  C19     0.00   0.0  0
 FJ0  CONST_10  C21  C22  C18  C19     0.00   0.0  0
 FJ0  CONST_11  O4   C16  C18  C19     0.00   0.0  0
 FJ0  CONST_12  N5   C16  C18  C19   180.00   0.0  0
 FJ0  CONST_13  C20  N6   C21  C22     0.00   0.0  0
 FJ0  CONST_14  C20  C19  C18  C22     0.00   0.0  0
 FJ0  CONST_15  O4   C16  C18  C22   180.00   0.0  0
 FJ0  CONST_16  N5   C16  C18  C22     0.00   0.0  0
 FJ0  CONST_17  C16  C18  C22  C21   180.00   0.0  0
 FJ0  CONST_18  C16  C18  C19  C20   180.00   0.0  0
 FJ0  CONST_19  C3   C2   N    C1      0.00   0.0  0
 FJ0  CONST_20  C3   C4   C    C1      0.00   0.0  0
 FJ0  CONST_21  C5   O    C    C1      0.00   0.0  0
 FJ0  CONST_22  O    C5   N1   C1      0.00   0.0  0
 FJ0  CONST_23  C    C4   C3   C2      0.00   0.0  0
 FJ0  CONST_24  C    C1   N    C2      0.00   0.0  0
 FJ0  CONST_25  N1   C1   N    C2    180.00   0.0  0
 FJ0  CONST_26  O    C    C4   C3    180.00   0.0  0
 FJ0  CONST_27  N    C2   C3   C4      0.00   0.0  0
 FJ0  CONST_28  N    C1   C    C4      0.00   0.0  0
 FJ0  CONST_29  N1   C1   C    C4    180.00   0.0  0
 FJ0  CONST_30  C5   O    C    C4    180.00   0.0  0
 FJ0  CONST_31  N5   C15  C17  O4      0.00   0.0  0
 FJ0  CONST_32  N    C1   N1   C5    180.00   0.0  0
 FJ0  CONST_33  C    C1   N1   C5      0.00   0.0  0
 FJ0  CONST_34  O    C    C1   N     180.00   0.0  0
 FJ0  CONST_35  N1   C5   O    C       0.00   0.0  0
 FJ0  CONST_36  N1   C1   C    O       0.00   0.0  0
 FJ0  CONST_37  N3   C2   N    C1    180.00   0.0  0
 FJ0  CONST_38  N2   C5   N1   C1    180.00   0.0  0
 FJ0  CONST_39  N3   C2   C3   C4    180.00   0.0  0
 FJ0  CONST_40  N2   C5   O    C     180.00   0.0  0
 FJ0  CONST_41  C23  C21  C22  C18   180.00   0.0  0
 FJ0  CONST_42  C20  N6   C21  C23   180.00   0.0  0
 FJ0  CONST_43  C14  C15  C17  O4    180.00   0.0  0
 FJ0  CONST_44  C16  N5   C15  C14   180.00   0.0  0
 FJ0  CONST_45  N3   C2   C3   N4      0.00   0.0  0
 FJ0  CONST_46  N    C2   C3   N4    180.00   0.0  0
 FJ0  CONST_47  C    C4   C3   N4    180.00   0.0  0
 FJ0  CONST_48  H7   C20  C19  C18   180.00   0.0  0
 FJ0  CONST_49  H6   C22  C18  C19   180.00   0.0  0
 FJ0  CONST_50  H2   C19  C18  C22   180.00   0.0  0
 FJ0  CONST_51  H17  C4   C    C1    180.00   0.0  0
 FJ0  CONST_52  H1   C17  O4   C16   180.00   0.0  0
 FJ0  CONST_53  C3   N4   C14  C15   180.00   0.0  0
 FJ0  CONST_57  O3   C14  N4   C3      0.00   0.0  0
 FJ0  Var_01    C12  C13  N3   C10    -7.63  30.0  1
 FJ0  Var_02    C3   C2   N3   C10    74.09  30.0  2
 FJ0  Var_03    O    C5   N2   C9   -176.06  30.0  1
 FJ0  Var_04    C7   C6   N2   C9    -51.33  30.0  1
 FJ0  Var_05    C5   N2   C9   C8   -139.34  30.0  1
 FJ0  Var_06    C6   C7   O1   C8    -60.04  30.0  1
 FJ0  Var_07    C11  C10  N3   C2    171.93  30.0  1
 FJ0  Var_08    C12  C11  C10  N3    -41.36  30.0  1
 FJ0  Var_09    O1   C7   C6   N2     54.27  30.0  1
 FJ0  Var_10    O1   C8   C9   N2    -54.38  30.0  1
 FJ0  Var_11    H13  C8   O1   C7    -61.91  30.0  1
 FJ0  Var_12    O3   C14  C15  C17    -3.69  30.0  2
 FJ0  Var_13    H3   C23  C21  C22   116.98  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
 FJ0  chir_01  C12  C11  C13  O2  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
 FJ0  plan-1  C15  0.020
 FJ0  plan-1  C17  0.020
 FJ0  plan-1  C18  0.020
 FJ0  plan-1  O4   0.020
 FJ0  plan-1  C14  0.020
 FJ0  plan-1  C16  0.020
 FJ0  plan-1  N5   0.020
 FJ0  plan-1  H1   0.020
 FJ0  plan-2  C18  0.020
 FJ0  plan-2  C19  0.020
 FJ0  plan-2  C22  0.020
 FJ0  plan-2  C21  0.020
 FJ0  plan-2  C20  0.020
 FJ0  plan-2  C16  0.020
 FJ0  plan-2  N6   0.020
 FJ0  plan-2  H2   0.020
 FJ0  plan-2  H6   0.020
 FJ0  plan-2  H7   0.020
 FJ0  plan-2  C23  0.020
 FJ0  plan-3  C15  0.020
 FJ0  plan-3  C3   0.020
 FJ0  plan-3  O3   0.020
 FJ0  plan-3  C14  0.020
 FJ0  plan-3  N4   0.020
 FJ0  plan-3  H20  0.020
 FJ0  plan-4  C1   0.020
 FJ0  plan-4  C2   0.020
 FJ0  plan-4  C3   0.020
 FJ0  plan-4  C4   0.020
 FJ0  plan-4  C5   0.020
 FJ0  plan-4  N4   0.020
 FJ0  plan-4  N3   0.020
 FJ0  plan-4  N    0.020
 FJ0  plan-4  C    0.020
 FJ0  plan-4  O    0.020
 FJ0  plan-4  N1   0.020
 FJ0  plan-4  N2   0.020
 FJ0  plan-4  H17  0.020

