# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:49:26 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4
#
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
 FJ5  FJ5  N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide  ligand  66  35  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FJ5
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
 FJ5  C01  C  CR6   0  -0.121  -3.3369  -0.0232  -0.0794
 FJ5  C02  C  CR16  0  -0.386  -2.7491   1.2180  -0.3469
 FJ5  C03  C  CR6   0   0.046  -3.4488   2.4065  -0.3989
 FJ5  C04  C  CR6   0   0.345  -4.8354   2.3336  -0.1820
 FJ5  C05  C  CR16  0  -0.481  -5.4581   1.1206   0.0750
 FJ5  C06  C  CR6   0   0.349  -4.7287  -0.0630   0.1207
 FJ5  O07  O  OH1   0  -0.634  -5.4117  -1.1882   0.3650
 FJ5  O08  O  OH1   0  -0.621  -5.5366   3.4782  -0.2421
 FJ5  C09  C  CH1   0  -0.290  -2.7775   3.7244  -0.7206
 FJ5  C10  C  CR5   0   0.406  -2.5284  -1.2357  -0.0031
 FJ5  C11  C  CH3   0  -0.665  -1.3124   3.7802  -0.2951
 FJ5  C12  C  CH3   0  -0.642  -2.9149   4.0455  -2.2115
 FJ5  N13  N  N     0  -0.293  -3.1151  -2.4075  -0.0313
 FJ5  O14  O  O     0  -0.321  -2.1373  -3.3580   0.0783
 FJ5  C15  C  CR5   0   0.681  -0.9674  -2.7455   0.1633
 FJ5  C16  C  CR5   0  -0.234  -1.1176  -1.3903   0.1216
 FJ5  C17  C  CR6   0  -0.070  -0.0428  -0.3917   0.2204
 FJ5  C18  C  CR16  0  -0.258   0.1001   0.3906   1.3650
 FJ5  C19  C  CR16  0  -0.284   1.0949   1.3516   1.4385
 FJ5  C20  C  CR6   0   0.073   1.9675   1.5617   0.3743
 FJ5  C21  C  CR16  0  -0.274   1.8387   0.7650  -0.7588
 FJ5  C22  C  CR16  0  -0.268   0.8471  -0.2021  -0.8350
 FJ5  C23  C  CH2   0  -0.307   2.9757   2.6804   0.4335
 FJ5  N24  N  NT    0  -0.424   4.1537   2.4322  -0.3630
 FJ5  N25  N  NH1   0  -0.759   0.1852  -3.4640   0.2949
 FJ5  C26  C  C     0   0.594   0.3231  -4.8314   0.3682
 FJ5  O27  O  O     0  -0.443  -0.6191  -5.5896   0.2847
 FJ5  C28  C  CH1   0  -0.455   1.7231  -5.2707   0.5621
 FJ5  C29  C  CH2   0  -0.461   1.9556  -6.5040   1.4002
 FJ5  C30  C  CH2   0  -0.460   2.1435  -6.5758  -0.0671
 FJ5  C31  C  CH2   0  -0.305   5.0115   1.4118   0.2108
 FJ5  C32  C  CH2   0  -0.184   6.1946   1.1580  -0.7035
 FJ5  O33  O  O2    0  -0.486   6.9249   2.3396  -0.9505
 FJ5  C34  C  CH2   0  -0.187   6.0962   3.3367  -1.5070
 FJ5  C35  C  CH2   0  -0.301   4.9133   3.6434  -0.6092
 FJ5  H1   H  HCR6  0   0.260  -1.6854   1.2476  -0.5280
 FJ5  H2   H  HCR6  0   0.275  -6.5305   1.0796   0.2329
 FJ5  H3   H  HOH1  0   0.474  -4.8162  -1.9622   0.3087
 FJ5  H4   H  HOH1  0   0.479  -6.4720   3.3126  -0.0773
 FJ5  H5   H  HCH1  0   0.236  -3.2969   4.5090  -0.1633
 FJ5  H6   H  HCH3  0   0.236  -0.9246   4.7887  -0.4457
 FJ5  H7   H  HCH3  0   0.233  -1.1840   3.5255   0.7577
 FJ5  H8   H  HCH3  0   0.217  -0.6796   3.1060  -0.8761
 FJ5  H9   H  HCH3  0   0.231  -3.9581   4.0616  -2.5279
 FJ5  H10  H  HCH3  0   0.225  -2.4835   5.0218  -2.4398
 FJ5  H11  H  HCH3  0   0.218  -2.3941   3.2997  -2.8156
 FJ5  H12  H  HCR6  0   0.252  -0.5779   0.2498   2.1977
 FJ5  H13  H  HCR6  0   0.250   1.1870   1.9530   2.3355
 FJ5  H14  H  HCR6  0   0.254   2.5194   0.9084  -1.5883
 FJ5  H15  H  HCR6  0   0.255   0.7501  -0.8019  -1.7320
 FJ5  H16  H  HCH2  0   0.256   2.4951   3.5852   0.0457
 FJ5  H17  H  HCH2  0   0.215   3.2200   2.8993   1.4866
 FJ5  H19  H  HNH1  0   0.432   1.0195  -2.8996   0.3760
 FJ5  H20  H  HCH1  0   0.291   2.4754  -4.4936   0.6193
 FJ5  H21  H  HCH2  0   0.271   2.8286  -6.4927   2.0382
 FJ5  H22  H  HCH2  0   0.265   1.0835  -6.9793   1.8294
 FJ5  H23  H  HCH2  0   0.265   1.4038  -7.1030  -0.6550
 FJ5  H24  H  HCH2  0   0.271   3.1500  -6.6149  -0.4613
 FJ5  H25  H  HCH2  0   0.203   5.3709   1.7039   1.2132
 FJ5  H26  H  HCH2  0   0.245   4.4534   0.4801   0.3275
 FJ5  H27  H  HCH2  0   0.235   6.8780   0.4434  -0.2422
 FJ5  H28  H  HCH2  0   0.201   5.8359   0.7225  -1.6472
 FJ5  H29  H  HCH2  0   0.236   6.7061   4.2311  -1.6434
 FJ5  H30  H  HCH2  0   0.201   5.7284   3.0227  -2.4941
 FJ5  H31  H  HCH2  0   0.242   4.2743   4.3771  -1.1075
 FJ5  H32  H  HCH2  0   0.198   5.2701   4.1051   0.3278

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
 FJ5  N25  C15  single    1.365  0.020  1.365
 FJ5  N25  C26  single    1.376  0.020  1.376
 FJ5  O27  C26  double    1.212  0.020  1.212
 FJ5  O14  C15  aromatic  1.323  0.020  1.323
 FJ5  O14  N13  aromatic  1.368  0.020  1.368
 FJ5  C15  C16  aromatic  1.364  0.020  1.364
 FJ5  C26  C28  single    1.480  0.020  1.480
 FJ5  N13  C10  aromatic  1.311  0.020  1.311
 FJ5  C28  C30  single    1.509  0.020  1.509
 FJ5  C28  C29  single    1.509  0.020  1.509
 FJ5  C16  C10  aromatic  1.425  0.020  1.425
 FJ5  C16  C17  single    1.470  0.020  1.470
 FJ5  C30  C29  single    1.481  0.020  1.481
 FJ5  C10  C01  single    1.459  0.020  1.459
 FJ5  C18  C17  aromatic  1.394  0.020  1.394
 FJ5  C18  C19  aromatic  1.385  0.020  1.385
 FJ5  C17  C22  aromatic  1.393  0.020  1.393
 FJ5  C01  C02  aromatic  1.399  0.020  1.399
 FJ5  C01  C06  aromatic  1.407  0.020  1.407
 FJ5  O07  C06  single    1.339  0.020  1.339
 FJ5  C02  C03  aromatic  1.380  0.020  1.380
 FJ5  C19  C20  aromatic  1.392  0.020  1.392
 FJ5  C06  C05  aromatic  1.391  0.020  1.391
 FJ5  C22  C21  aromatic  1.387  0.020  1.387
 FJ5  C12  C09  single    1.531  0.020  1.531
 FJ5  C03  C09  single    1.514  0.020  1.514
 FJ5  C03  C04  aromatic  1.405  0.020  1.405
 FJ5  C20  C21  aromatic  1.391  0.020  1.391
 FJ5  C20  C23  single    1.507  0.020  1.507
 FJ5  C11  C09  single    1.527  0.020  1.527
 FJ5  C31  C32  single    1.517  0.020  1.517
 FJ5  C31  N24  single    1.451  0.020  1.451
 FJ5  C05  C04  aromatic  1.387  0.020  1.387
 FJ5  C32  O33  single    1.411  0.020  1.411
 FJ5  C04  O08  single    1.344  0.020  1.344
 FJ5  C23  N24  single    1.443  0.020  1.443
 FJ5  N24  C35  single    1.451  0.020  1.451
 FJ5  O33  C34  single    1.411  0.020  1.411
 FJ5  C35  C34  single    1.516  0.020  1.516
 FJ5  C02  H1   single    0.930  0.020  1.080
 FJ5  C05  H2   single    0.930  0.020  1.080
 FJ5  O07  H3   single    0.850  0.020  0.980
 FJ5  O08  H4   single    0.850  0.020  0.980
 FJ5  C09  H5   single    0.970  0.020  1.090
 FJ5  C11  H6   single    0.970  0.020  1.090
 FJ5  C11  H7   single    0.970  0.020  1.090
 FJ5  C11  H8   single    0.970  0.020  1.090
 FJ5  C12  H9   single    0.970  0.020  1.090
 FJ5  C12  H10  single    0.970  0.020  1.090
 FJ5  C12  H11  single    0.970  0.020  1.090
 FJ5  C18  H12  single    0.930  0.020  1.080
 FJ5  C19  H13  single    0.930  0.020  1.080
 FJ5  C21  H14  single    0.930  0.020  1.080
 FJ5  C22  H15  single    0.930  0.020  1.080
 FJ5  C23  H16  single    0.970  0.020  1.090
 FJ5  C23  H17  single    0.970  0.020  1.090
 FJ5  N25  H19  single    0.860  0.020  1.020
 FJ5  C28  H20  single    0.970  0.020  1.090
 FJ5  C29  H21  single    0.970  0.020  1.090
 FJ5  C29  H22  single    0.970  0.020  1.090
 FJ5  C30  H23  single    0.970  0.020  1.090
 FJ5  C30  H24  single    0.970  0.020  1.090
 FJ5  C31  H25  single    0.970  0.020  1.090
 FJ5  C31  H26  single    0.970  0.020  1.090
 FJ5  C32  H27  single    0.970  0.020  1.090
 FJ5  C32  H28  single    0.970  0.020  1.090
 FJ5  C34  H29  single    0.970  0.020  1.090
 FJ5  C34  H30  single    0.970  0.020  1.090
 FJ5  C35  H31  single    0.970  0.020  1.090
 FJ5  C35  H32  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
 FJ5  C10  C01  C06  121.15  3.000
 FJ5  C06  C01  C02  117.90  3.000
 FJ5  C10  C01  C02  120.95  3.000
 FJ5  H1   C02  C03  118.01  3.000
 FJ5  H1   C02  C01  118.06  3.000
 FJ5  C03  C02  C01  123.93  3.000
 FJ5  C09  C03  C04  121.04  3.000
 FJ5  C04  C03  C02  116.72  3.000
 FJ5  C09  C03  C02  122.20  3.000
 FJ5  O08  C04  C05  121.25  3.000
 FJ5  O08  C04  C03  117.63  3.000
 FJ5  C05  C04  C03  121.12  3.000
 FJ5  H2   C05  C06  118.78  3.000
 FJ5  H2   C05  C04  120.24  3.000
 FJ5  C06  C05  C04  120.97  3.000
 FJ5  O07  C06  C05  116.97  3.000
 FJ5  C05  C06  C01  119.35  3.000
 FJ5  O07  C06  C01  123.68  3.000
 FJ5  H3   O07  C06  110.12  3.000
 FJ5  H4   O08  C04  110.64  3.000
 FJ5  H5   C09  C12  107.65  3.000
 FJ5  H5   C09  C11  106.71  3.000
 FJ5  C12  C09  C11  110.47  3.000
 FJ5  H5   C09  C03  107.80  3.000
 FJ5  C11  C09  C03  113.47  3.000
 FJ5  C12  C09  C03  110.47  3.000
 FJ5  C16  C10  N13  110.37  3.000
 FJ5  C16  C10  C01  130.04  3.000
 FJ5  N13  C10  C01  119.58  3.000
 FJ5  H8   C11  H7   107.53  3.000
 FJ5  H8   C11  H6   106.94  3.000
 FJ5  H7   C11  H6   107.90  3.000
 FJ5  H8   C11  C09  112.66  3.000
 FJ5  H7   C11  C09  111.93  3.000
 FJ5  H6   C11  C09  109.66  3.000
 FJ5  H11  C12  H10  107.87  3.000
 FJ5  H11  C12  H9   107.81  3.000
 FJ5  H10  C12  H9   107.71  3.000
 FJ5  H11  C12  C09  110.65  3.000
 FJ5  H10  C12  C09  110.84  3.000
 FJ5  H9   C12  C09  111.81  3.000
 FJ5  O14  N13  C10  107.43  3.000
 FJ5  C15  O14  N13  108.39  3.000
 FJ5  N25  C15  C16  128.25  3.000
 FJ5  C16  C15  O14  111.13  3.000
 FJ5  N25  C15  O14  120.61  3.000
 FJ5  C17  C16  C15  126.31  3.000
 FJ5  C17  C16  C10  130.99  3.000
 FJ5  C15  C16  C10  102.68  3.000
 FJ5  C22  C17  C18  118.70  3.000
 FJ5  C22  C17  C16  120.55  3.000
 FJ5  C18  C17  C16  120.75  3.000
 FJ5  H12  C18  C19  119.93  3.000
 FJ5  H12  C18  C17  119.62  3.000
 FJ5  C19  C18  C17  120.44  3.000
 FJ5  H13  C19  C20  119.71  3.000
 FJ5  H13  C19  C18  119.33  3.000
 FJ5  C20  C19  C18  120.95  3.000
 FJ5  C23  C20  C21  121.26  3.000
 FJ5  C23  C20  C19  120.09  3.000
 FJ5  C21  C20  C19  118.57  3.000
 FJ5  H14  C21  C22  119.98  3.000
 FJ5  H14  C21  C20  119.35  3.000
 FJ5  C22  C21  C20  120.67  3.000
 FJ5  H15  C22  C21  119.69  3.000
 FJ5  H15  C22  C17  119.64  3.000
 FJ5  C21  C22  C17  120.65  3.000
 FJ5  H17  C23  H16  105.74  3.000
 FJ5  H17  C23  N24  112.34  3.000
 FJ5  H16  C23  N24  107.75  3.000
 FJ5  H17  C23  C20  109.44  3.000
 FJ5  H16  C23  C20  107.80  3.000
 FJ5  N24  C23  C20  113.37  3.000
 FJ5  C35  N24  C31  110.16  3.000
 FJ5  C35  N24  C23  112.17  3.000
 FJ5  C31  N24  C23  112.66  3.000
 FJ5  H19  N25  C26  117.90  3.000
 FJ5  H19  N25  C15  114.27  3.000
 FJ5  C26  N25  C15  127.80  3.000
 FJ5  C28  C26  O27  123.96  3.000
 FJ5  C28  C26  N25  113.37  3.000
 FJ5  O27  C26  N25  122.67  3.000
 FJ5  H20  C28  C30  116.69  3.000
 FJ5  H20  C28  C29  116.74  3.000
 FJ5  C30  C28  C29   58.78  3.000
 FJ5  H20  C28  C26  116.81  3.000
 FJ5  C29  C28  C26  117.46  3.000
 FJ5  C30  C28  C26  117.76  3.000
 FJ5  H22  C29  H21  114.92  3.000
 FJ5  H22  C29  C30  118.29  3.000
 FJ5  H21  C29  C30  118.86  3.000
 FJ5  H22  C29  C28  117.07  3.000
 FJ5  H21  C29  C28  116.33  3.000
 FJ5  C30  C29  C28   60.59  3.000
 FJ5  H24  C30  H23  114.87  3.000
 FJ5  H24  C30  C29  118.74  3.000
 FJ5  H23  C30  C29  118.37  3.000
 FJ5  H24  C30  C28  116.26  3.000
 FJ5  H23  C30  C28  117.23  3.000
 FJ5  C29  C30  C28   60.63  3.000
 FJ5  H26  C31  H25  107.15  3.000
 FJ5  H26  C31  C32  108.68  3.000
 FJ5  H25  C31  C32  109.74  3.000
 FJ5  H26  C31  N24  109.87  3.000
 FJ5  H25  C31  N24  111.43  3.000
 FJ5  C32  C31  N24  109.90  3.000
 FJ5  H28  C32  H27  107.93  3.000
 FJ5  H28  C32  O33  110.51  3.000
 FJ5  H27  C32  O33  107.36  3.000
 FJ5  H28  C32  C31  109.22  3.000
 FJ5  H27  C32  C31  110.08  3.000
 FJ5  O33  C32  C31  111.66  3.000
 FJ5  C34  O33  C32  110.91  3.000
 FJ5  H30  C34  H29  107.99  3.000
 FJ5  H30  C34  C35  109.18  3.000
 FJ5  H29  C34  C35  110.14  3.000
 FJ5  H30  C34  O33  110.42  3.000
 FJ5  H29  C34  O33  107.48  3.000
 FJ5  C35  C34  O33  111.57  3.000
 FJ5  H32  C35  H31  107.17  3.000
 FJ5  H32  C35  C34  109.57  3.000
 FJ5  H31  C35  C34  108.77  3.000
 FJ5  H32  C35  N24  111.99  3.000
 FJ5  H31  C35  N24  109.37  3.000
 FJ5  C34  C35  N24  109.88  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
 FJ5  CONST_01  O14  N13  C10  C01   180.00   0.0  0
 FJ5  CONST_02  C15  C16  C10  C01   180.00   0.0  0
 FJ5  CONST_03  C17  C16  C10  C01     0.00   0.0  0
 FJ5  CONST_04  C04  C03  C02  C01     0.00   0.0  0
 FJ5  CONST_05  C04  C05  C06  C01     0.00   0.0  0
 FJ5  CONST_06  N13  C10  C01  C02   180.00   0.0  0
 FJ5  CONST_08  C05  C06  C01  C02     0.00   0.0  0
 FJ5  CONST_09  C05  C04  C03  C02     0.00   0.0  0
 FJ5  CONST_10  C10  C01  C02  C03   180.00   0.0  0
 FJ5  CONST_11  C06  C01  C02  C03     0.00   0.0  0
 FJ5  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 FJ5  CONST_13  C10  C01  C06  C05   180.00   0.0  0
 FJ5  CONST_14  N13  C10  C01  C06     0.00   0.0  0
 FJ5  CONST_16  C15  O14  N13  C10     0.00   0.0  0
 FJ5  CONST_17  O14  C15  C16  C10     0.00   0.0  0
 FJ5  CONST_20  C16  C15  O14  N13     0.00   0.0  0
 FJ5  CONST_21  C15  C16  C10  N13     0.00   0.0  0
 FJ5  CONST_22  C17  C16  C10  N13   180.00   0.0  0
 FJ5  CONST_23  C17  C16  C15  O14   180.00   0.0  0
 FJ5  CONST_24  C16  C10  N13  O14     0.00   0.0  0
 FJ5  CONST_27  C19  C18  C17  C16   180.00   0.0  0
 FJ5  CONST_28  C21  C22  C17  C16   180.00   0.0  0
 FJ5  CONST_29  C20  C19  C18  C17     0.00   0.0  0
 FJ5  CONST_30  C20  C21  C22  C17     0.00   0.0  0
 FJ5  CONST_31  C21  C22  C17  C18     0.00   0.0  0
 FJ5  CONST_32  C21  C20  C19  C18     0.00   0.0  0
 FJ5  CONST_33  C22  C17  C18  C19     0.00   0.0  0
 FJ5  CONST_34  C22  C21  C20  C19     0.00   0.0  0
 FJ5  CONST_35  C09  C03  C02  C01   180.00   0.0  0
 FJ5  CONST_36  O07  C06  C01  C02   180.00   0.0  0
 FJ5  CONST_37  O08  C04  C03  C02   180.00   0.0  0
 FJ5  CONST_38  O07  C06  C05  C04   180.00   0.0  0
 FJ5  CONST_39  C09  C03  C04  C05   180.00   0.0  0
 FJ5  CONST_40  O08  C04  C05  C06   180.00   0.0  0
 FJ5  CONST_41  C10  C01  C06  O07     0.00   0.0  0
 FJ5  CONST_42  N25  C15  C16  C10   180.00   0.0  0
 FJ5  CONST_43  N25  C15  O14  N13   180.00   0.0  0
 FJ5  CONST_44  N25  C15  C16  C17     0.00   0.0  0
 FJ5  CONST_45  C23  C20  C19  C18   180.00   0.0  0
 FJ5  CONST_46  C23  C20  C21  C22   180.00   0.0  0
 FJ5  CONST_47  H2   C05  C06  C01   180.00   0.0  0
 FJ5  CONST_48  H1   C02  C03  C04   180.00   0.0  0
 FJ5  CONST_49  H12  C18  C17  C16     0.00   0.0  0
 FJ5  CONST_50  H15  C22  C17  C16     0.00   0.0  0
 FJ5  CONST_51  H13  C19  C18  C17   180.00   0.0  0
 FJ5  CONST_52  H14  C21  C22  C17   180.00   0.0  0
 FJ5  CONST_53  C28  C26  N25  C15   180.00   0.0  0
 FJ5  CONST_54  C26  N25  C15  O14     0.00   0.0  0
 FJ5  CONST_55  C26  N25  C15  C16   180.00   0.0  0
 FJ5  CONST_56  H19  N25  C15  O14   180.00   0.0  0
 FJ5  CONST_57  O27  C26  N25  C15     0.00   0.0  0
 FJ5  Var_01    O33  C32  C31  N24    56.86  30.0  1
 FJ5  Var_02    O33  C34  C35  N24   -57.15  30.0  1
 FJ5  Var_03    C34  C35  N24  C31    56.57  30.0  1
 FJ5  Var_04    C35  N24  C31  C32   -56.41  30.0  1
 FJ5  Var_05    C35  C34  O33  C32    57.31  30.0  1
 FJ5  Var_06    N24  C23  C20  C19   153.12  30.0  2
 FJ5  Var_07    C31  N24  C23  C20   -71.86  30.0  3
 FJ5  Var_08    C29  C30  C28  C26  -106.87  30.0  1
 FJ5  Var_09    H21  C29  C30  C28  -105.71  30.0  1
 FJ5  Var_10    C12  C09  C03  C02    95.53  30.0  2
 FJ5  Var_11    C30  C28  C26  N25  -146.90  30.0  3
 FJ5  Var_12    H9   C12  C09  C03    56.52  30.0  3
 FJ5  Var_13    H6   C11  C09  C03  -173.31  30.0  3

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
 FJ5  chir_01  C28  C26  C30  C29  both

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
 FJ5  plan-1  C01  0.020
 FJ5  plan-1  C10  0.020
 FJ5  plan-1  N13  0.020
 FJ5  plan-1  O14  0.020
 FJ5  plan-1  C15  0.020
 FJ5  plan-1  C16  0.020
 FJ5  plan-1  C17  0.020
 FJ5  plan-1  N25  0.020
 FJ5  plan-2  C01  0.020
 FJ5  plan-2  C02  0.020
 FJ5  plan-2  C03  0.020
 FJ5  plan-2  C04  0.020
 FJ5  plan-2  C05  0.020
 FJ5  plan-2  C06  0.020
 FJ5  plan-2  O07  0.020
 FJ5  plan-2  O08  0.020
 FJ5  plan-2  C09  0.020
 FJ5  plan-2  C10  0.020
 FJ5  plan-2  H1   0.020
 FJ5  plan-2  H2   0.020
 FJ5  plan-3  C16  0.020
 FJ5  plan-3  C17  0.020
 FJ5  plan-3  C18  0.020
 FJ5  plan-3  C19  0.020
 FJ5  plan-3  C20  0.020
 FJ5  plan-3  C21  0.020
 FJ5  plan-3  C22  0.020
 FJ5  plan-3  C23  0.020
 FJ5  plan-3  H12  0.020
 FJ5  plan-3  H13  0.020
 FJ5  plan-3  H14  0.020
 FJ5  plan-3  H15  0.020
 FJ5  plan-4  C15  0.020
 FJ5  plan-4  N25  0.020
 FJ5  plan-4  C26  0.020
 FJ5  plan-4  O27  0.020
 FJ5  plan-4  C28  0.020
 FJ5  plan-4  H19  0.020

