# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 08:37:46 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)N2[C@@H](CC=C)c3cccc(C(O)=O)c3C2=O
#
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
 6TU  6TU  '(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid'  ligand  40  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6TU
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
 6TU  C10  C  CR5    0   0.513   0.7652  -0.6492  -0.0925
 6TU  C13  C  CR15   0  -0.110   0.3857   1.6727  -0.3537
 6TU  C15  C  C1     0  -0.153  -1.5680   2.9286   0.6850
 6TU  C17  C  CR6    0   0.386  -1.5327   0.0601  -0.5410
 6TU  C20  C  CR16   0  -0.391  -4.2197  -0.4467  -1.0716
 6TU  C21  C  CR6    0   0.388  -3.6127  -0.9976   0.0548
 6TU  C22  C  CR16   0  -0.376  -2.2687  -0.7369   0.3195
 6TU  C24  C  CH3    0  -0.436  -5.6148  -2.0656   0.7475
 6TU  C19  C  CR16   0  -0.240  -3.4647   0.3488  -1.9248
 6TU  C01  C  C1     0  -0.316   4.4040   0.4010   0.0523
 6TU  C02  C  C1     0  -0.231   4.1940   1.7646  -0.1359
 6TU  C03  C  C1     0  -0.357   2.9125   2.2854  -0.2775
 6TU  C04  C  CR5    0   0.137   1.8542   1.3973  -0.2327
 6TU  C05  C  CR5    0  -0.092   2.0668   0.0428  -0.0284
 6TU  C06  C  C      0  -0.045   3.3400  -0.4957   0.1279
 6TU  C07  C  C      0   0.345   3.6015  -1.9675   0.4031
 6TU  O08  O  OC    -1  -0.598   4.1580  -2.6000  -0.5108
 6TU  O09  O  O      0  -0.592   3.2697  -2.3687   1.5294
 6TU  O11  O  O      0  -0.462   0.5458  -1.8436  -0.0506
 6TU  N12  N  NR5    0  -0.629  -0.1782   0.3301  -0.2659
 6TU  C14  C  CH2    0  -0.474  -0.1097   2.6061   0.7580
 6TU  C16  C  C2     0  -0.517  -2.4334   2.7130   1.6671
 6TU  C18  C  CR16   0  -0.316  -2.1270   0.5996  -1.6803
 6TU  O23  O  O2     0  -0.474  -4.2454  -1.7805   0.9501
 6TU  H1   H  HCR5   0   0.280   0.1549   2.1160  -1.3281
 6TU  H2   H  H      0   0.242  -1.9146   3.3790  -0.2410
 6TU  H3   H  HCR6   0   0.278  -5.2617  -0.6243  -1.2991
 6TU  H4   H  HCR6   0   0.263  -1.8190  -1.1363   1.2188
 6TU  H5   H  HCH3   0   0.228  -6.2263  -1.1594   0.7527
 6TU  H6   H  HCH3   0   0.228  -5.7860  -2.6000  -0.1907
 6TU  H7   H  HCH3   0   0.259  -5.9240  -2.7019   1.5731
 6TU  H8   H  HCR6   0   0.260  -3.9345   0.7708  -2.8035
 6TU  H9   H  H      0   0.256   5.4190   0.0367   0.1549
 6TU  H10  H  H      0   0.260   5.0465   2.4303  -0.1785
 6TU  H11  H  H      0   0.254   2.7610   3.3469  -0.4275
 6TU  H13  H  HCH2   0   0.250   0.1406   2.1714   1.7290
 6TU  H14  H  HCH2   0   0.255   0.4633   3.5345   0.6665
 6TU  H15  H  H      0   0.232  -3.4785   2.9754   1.5704
 6TU  H16  H  H      0   0.229  -2.1289   2.2537   2.6004
 6TU  H17  H  HCR6   0   0.264  -1.5534   1.2073  -2.3674

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
 6TU  O09  C07  deloc     1.241  0.020  1.241
 6TU  C01  C02  aromatic  1.392  0.020  1.392
 6TU  C01  C06  aromatic  1.393  0.020  1.393
 6TU  C07  O08  deloc     1.243  0.020  1.243
 6TU  C07  C06  single    1.520  0.020  1.520
 6TU  C02  C03  aromatic  1.391  0.020  1.391
 6TU  C06  C05  aromatic  1.391  0.020  1.391
 6TU  C03  C04  aromatic  1.382  0.020  1.382
 6TU  C05  C04  aromatic  1.386  0.020  1.386
 6TU  C05  C10  single    1.476  0.020  1.476
 6TU  C04  C13  single    1.499  0.020  1.499
 6TU  C15  C16  double    1.327  0.020  1.327
 6TU  C15  C14  single    1.495  0.020  1.495
 6TU  O11  C10  double    1.215  0.020  1.215
 6TU  C10  N12  single    1.371  0.020  1.371
 6TU  C13  C14  single    1.534  0.020  1.534
 6TU  C13  N12  single    1.459  0.020  1.459
 6TU  N12  C17  single    1.408  0.020  1.408
 6TU  C17  C22  aromatic  1.385  0.020  1.385
 6TU  C17  C18  aromatic  1.394  0.020  1.394
 6TU  C22  C21  aromatic  1.394  0.020  1.394
 6TU  C24  O23  single    1.413  0.020  1.413
 6TU  C18  C19  aromatic  1.383  0.020  1.383
 6TU  C21  O23  single    1.347  0.020  1.347
 6TU  C21  C20  aromatic  1.393  0.020  1.393
 6TU  C19  C20  aromatic  1.390  0.020  1.390
 6TU  C13  H1   single    0.970  0.020  1.090
 6TU  C15  H2   single    0.930  0.020  1.080
 6TU  C20  H3   single    0.930  0.020  1.080
 6TU  C22  H4   single    0.930  0.020  1.080
 6TU  C24  H5   single    0.970  0.020  1.090
 6TU  C24  H6   single    0.970  0.020  1.090
 6TU  C24  H7   single    0.970  0.020  1.090
 6TU  C19  H8   single    0.930  0.020  1.080
 6TU  C01  H9   single    0.930  0.020  1.080
 6TU  C02  H10  single    0.930  0.020  1.080
 6TU  C03  H11  single    0.930  0.020  1.080
 6TU  C14  H13  single    0.970  0.020  1.090
 6TU  C14  H14  single    0.970  0.020  1.090
 6TU  C16  H15  single    0.930  0.020  1.080
 6TU  C16  H16  single    0.930  0.020  1.080
 6TU  C18  H17  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
 6TU  N12  C10  O11  125.61  3.000
 6TU  N12  C10  C05  106.11  3.000
 6TU  O11  C10  C05  128.23  3.000
 6TU  H1   C13  C14  109.30  3.000
 6TU  H1   C13  N12  110.16  3.000
 6TU  C14  C13  N12  113.06  3.000
 6TU  H1   C13  C04  110.65  3.000
 6TU  N12  C13  C04  101.81  3.000
 6TU  C14  C13  C04  111.70  3.000
 6TU  H2   C15  C16  119.35  3.000
 6TU  H2   C15  C14  116.24  3.000
 6TU  C16  C15  C14  124.40  3.000
 6TU  C18  C17  N12  119.71  3.000
 6TU  C18  C17  C22  120.28  3.000
 6TU  N12  C17  C22  120.01  3.000
 6TU  H3   C20  C19  119.24  3.000
 6TU  H3   C20  C21  121.67  3.000
 6TU  C19  C20  C21  119.08  3.000
 6TU  O23  C21  C22  115.80  3.000
 6TU  O23  C21  C20  124.23  3.000
 6TU  C22  C21  C20  119.97  3.000
 6TU  H4   C22  C21  119.30  3.000
 6TU  H4   C22  C17  120.54  3.000
 6TU  C21  C22  C17  120.13  3.000
 6TU  H7   C24  H6   108.73  3.000
 6TU  H7   C24  H5   108.81  3.000
 6TU  H6   C24  H5   108.77  3.000
 6TU  H7   C24  O23  106.54  3.000
 6TU  H6   C24  O23  111.93  3.000
 6TU  H5   C24  O23  111.96  3.000
 6TU  H8   C19  C18  119.53  3.000
 6TU  H8   C19  C20  119.07  3.000
 6TU  C18  C19  C20  121.39  3.000
 6TU  H9   C01  C06  119.59  3.000
 6TU  H9   C01  C02  118.91  3.000
 6TU  C06  C01  C02  121.49  3.000
 6TU  H10  C02  C03  119.43  3.000
 6TU  H10  C02  C01  119.27  3.000
 6TU  C03  C02  C01  121.30  3.000
 6TU  H11  C03  C04  121.82  3.000
 6TU  H11  C03  C02  120.69  3.000
 6TU  C04  C03  C02  117.49  3.000
 6TU  C05  C04  C03  121.01  3.000
 6TU  C05  C04  C13  109.98  3.000
 6TU  C03  C04  C13  129.00  3.000
 6TU  C06  C05  C04  122.36  3.000
 6TU  C04  C05  C10  108.46  3.000
 6TU  C06  C05  C10  129.10  3.000
 6TU  C07  C06  C05  123.55  3.000
 6TU  C05  C06  C01  116.33  3.000
 6TU  C07  C06  C01  120.11  3.000
 6TU  O09  C07  O08  128.51  3.000
 6TU  O08  C07  C06  115.89  3.000
 6TU  O09  C07  C06  115.56  3.000
 6TU  C17  N12  C13  122.44  3.000
 6TU  C17  N12  C10  123.35  3.000
 6TU  C13  N12  C10  113.52  3.000
 6TU  H14  C14  H13  106.96  3.000
 6TU  H14  C14  C15  108.87  3.000
 6TU  H13  C14  C15  110.64  3.000
 6TU  H14  C14  C13  106.65  3.000
 6TU  H13  C14  C13  109.14  3.000
 6TU  C15  C14  C13  114.26  3.000
 6TU  H16  C16  H15  116.82  3.000
 6TU  H16  C16  C15  121.54  3.000
 6TU  H15  C16  C15  121.64  3.000
 6TU  H17  C18  C19  120.17  3.000
 6TU  H17  C18  C17  120.70  3.000
 6TU  C19  C18  C17  119.13  3.000
 6TU  C24  O23  C21  118.49  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
 6TU  CONST_01  C20  C21  C22  C17    0.00   0.0  0
 6TU  CONST_02  C20  C19  C18  C17    0.00   0.0  0
 6TU  CONST_03  C18  C17  C22  C21    0.00   0.0  0
 6TU  CONST_04  C18  C19  C20  C21    0.00   0.0  0
 6TU  CONST_05  C19  C18  C17  C22    0.00   0.0  0
 6TU  CONST_06  C19  C20  C21  C22    0.00   0.0  0
 6TU  CONST_07  C04  C03  C02  C01    0.00   0.0  0
 6TU  CONST_08  C04  C05  C06  C01    0.00   0.0  0
 6TU  CONST_09  C05  C06  C01  C02    0.00   0.0  0
 6TU  CONST_10  C05  C04  C03  C02    0.00   0.0  0
 6TU  CONST_11  C06  C01  C02  C03    0.00   0.0  0
 6TU  CONST_12  C06  C05  C04  C03    0.00   0.0  0
 6TU  CONST_13  N12  C17  C22  C21  180.00   0.0  0
 6TU  CONST_14  N12  C17  C18  C19  180.00   0.0  0
 6TU  CONST_15  C05  C10  N12  C13    0.00   0.0  0
 6TU  CONST_16  C05  C10  N12  C17  180.00   0.0  0
 6TU  CONST_17  C07  C06  C05  C10    0.00   0.0  0
 6TU  CONST_18  O23  C21  C22  C17  180.00   0.0  0
 6TU  CONST_19  O23  C21  C20  C19  180.00   0.0  0
 6TU  CONST_20  C07  C06  C01  C02  180.00   0.0  0
 6TU  CONST_21  C07  C06  C05  C04  180.00   0.0  0
 6TU  CONST_22  O11  C10  N12  C13  180.00   0.0  0
 6TU  CONST_23  O11  C10  N12  C17    0.00   0.0  0
 6TU  CONST_24  H11  C03  C04  C13    0.00   0.0  0
 6TU  CONST_25  H8   C19  C18  C17  180.00   0.0  0
 6TU  CONST_26  H4   C22  C21  C20  180.00   0.0  0
 6TU  CONST_27  H17  C18  C19  C20  180.00   0.0  0
 6TU  CONST_28  H3   C20  C21  C22  180.00   0.0  0
 6TU  CONST_29  H9   C01  C02  C03  180.00   0.0  0
 6TU  CONST_30  H10  C02  C03  C04  180.00   0.0  0
 6TU  Var_01    C22  C17  N12  C10   56.53  30.0  2
 6TU  Var_02    O09  C07  C06  C01  108.30  30.0  3
 6TU  Var_03    C16  C15  C14  C13  123.60  30.0  2
 6TU  Var_04    H5   C24  O23  C21  -61.07  30.0  3
 6TU  Var_05    H15  C16  C15  C14  179.22   0.0  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
 6TU  chir_01  C13  C04  C14  N12  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
 6TU  plan-1  C17  0.020
 6TU  plan-1  C20  0.020
 6TU  plan-1  C21  0.020
 6TU  plan-1  C22  0.020
 6TU  plan-1  C19  0.020
 6TU  plan-1  N12  0.020
 6TU  plan-1  C18  0.020
 6TU  plan-1  O23  0.020
 6TU  plan-1  H3   0.020
 6TU  plan-1  H4   0.020
 6TU  plan-1  H8   0.020
 6TU  plan-1  H17  0.020
 6TU  plan-2  C10  0.020
 6TU  plan-2  C13  0.020
 6TU  plan-2  C17  0.020
 6TU  plan-2  C01  0.020
 6TU  plan-2  C02  0.020
 6TU  plan-2  C03  0.020
 6TU  plan-2  C04  0.020
 6TU  plan-2  C05  0.020
 6TU  plan-2  C06  0.020
 6TU  plan-2  C07  0.020
 6TU  plan-2  O11  0.020
 6TU  plan-2  N12  0.020
 6TU  plan-2  H9   0.020
 6TU  plan-2  H10  0.020
 6TU  plan-2  H11  0.020
 6TU  plan-3  C06  0.020
 6TU  plan-3  C07  0.020
 6TU  plan-3  O08  0.020
 6TU  plan-3  O09  0.020
 6TU  plan-4  C15  0.020
 6TU  plan-4  C14  0.020
 6TU  plan-4  C16  0.020
 6TU  plan-4  H2   0.020
 6TU  plan-4  H15  0.020
 6TU  plan-4  H16  0.020

