# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 18:42:36 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2=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
 7AR  7AR  '(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid'  ligand  35  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7AR
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
 7AR  C10  C   CR16  0  -0.236  -1.9193  -2.8803  -1.6173
 7AR  N12  N   NR5   0  -0.607  -1.2328   0.8691   0.3718
 7AR  C13  C   CR5   0   0.600  -0.5895   0.1131   1.3432
 7AR  C15  C   CR56  0  -0.033   0.7984  -0.0648   0.8556
 7AR  C17  C   CR16  0  -0.256   2.0950   0.5922  -1.0661
 7AR  C20  C   CR6   0   0.010   3.0593  -0.7309   0.7279
 7AR  C21  C   CR16  0  -0.255   1.8559  -0.7314   1.4274
 7AR  C02  C   C     0   0.572  -2.7879   2.7206   0.4116
 7AR  O03  O   OH1   0  -0.582  -4.0286   3.0770   0.1339
 7AR  C04  C   CH1   0  -0.239  -2.6318   1.2070   0.4151
 7AR  C05  C   CH2   0  -0.531  -3.4442   0.4646  -0.6618
 7AR  C06  C   CR6   0   0.125  -3.1032  -1.0003  -0.6633
 7AR  C07  C   CR16  0  -0.287  -3.5753  -1.8375   0.3453
 7AR  C08  C   CR16  0  -0.240  -3.2266  -3.1798   0.3737
 7AR  C09  C   CR16  0  -0.268  -2.3946  -3.7052  -0.6076
 7AR  C11  C   CR16  0  -0.316  -2.2721  -1.5369  -1.6426
 7AR  O14  O   O     0  -0.382  -1.0846  -0.2962   2.3588
 7AR  C16  C   CR56  0  -0.016   0.9149   0.5808  -0.3609
 7AR  C18  C   CR6   0   0.010   3.1774  -0.0783  -0.5033
 7AR  CL1  CL  CL    0  -0.061   4.6713  -0.0935  -1.3446
 7AR  CL2  CL  CL    0  -0.061   4.4076  -1.5473   1.4026
 7AR  C23  C   CR5   0   0.601  -0.3969   1.1855  -0.6883
 7AR  O24  O   O     0  -0.388  -0.7112   1.8151  -1.6638
 7AR  H1   H   HCR6  0   0.255  -1.2741  -3.2816  -2.3883
 7AR  H2   H   HCR6  0   0.304   2.1918   1.0973  -2.0175
 7AR  H3   H   HCR6  0   0.305   1.7705  -1.2395   2.3782
 7AR  H4   H   HOH1  0   0.492  -4.1224   4.0410   0.1848
 7AR  H5   H   HCH1  0   0.336  -2.9945   0.8779   1.3955
 7AR  H6   H   HCH2  0   0.283  -4.5032   0.6030  -0.4429
 7AR  H7   H   HCH2  0   0.274  -3.2587   0.8948  -1.6457
 7AR  H8   H   HCR6  0   0.250  -4.2232  -1.4359   1.1164
 7AR  H9   H   HCR6  0   0.255  -3.6060  -3.8173   1.1617
 7AR  H10  H   HCR6  0   0.255  -2.1209  -4.7521  -0.5855
 7AR  H11  H   HCR6  0   0.251  -1.8991  -0.9014  -2.4378
 7AR  O01  O   O     0  -0.422  -1.9009   3.4858   0.6792

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
 7AR  C10  C09  aromatic  1.388  0.020  1.388
 7AR  C10  C11  aromatic  1.389  0.020  1.389
 7AR  C09  C08  aromatic  1.390  0.020  1.390
 7AR  C11  C06  aromatic  1.392  0.020  1.392
 7AR  C08  C07  aromatic  1.387  0.020  1.387
 7AR  C06  C07  aromatic  1.393  0.020  1.393
 7AR  C06  C05  single    1.504  0.020  1.504
 7AR  C05  C04  single    1.540  0.020  1.540
 7AR  C04  C02  single    1.522  0.020  1.522
 7AR  C04  N12  single    1.440  0.020  1.440
 7AR  O01  C02  double    1.202  0.020  1.202
 7AR  C02  O03  single    1.320  0.020  1.320
 7AR  O14  C13  double    1.202  0.020  1.202
 7AR  N12  C13  single    1.389  0.020  1.389
 7AR  N12  C23  single    1.387  0.020  1.387
 7AR  C13  C15  single    1.482  0.020  1.482
 7AR  O24  C23  double    1.203  0.020  1.203
 7AR  C23  C16  single    1.481  0.020  1.481
 7AR  C15  C16  aromatic  1.382  0.020  1.382
 7AR  C15  C21  aromatic  1.375  0.020  1.375
 7AR  C16  C17  aromatic  1.375  0.020  1.375
 7AR  C21  C20  aromatic  1.392  0.020  1.392
 7AR  C17  C18  aromatic  1.392  0.020  1.392
 7AR  C20  C18  aromatic  1.398  0.020  1.398
 7AR  C20  CL2  single    1.715  0.020  1.715
 7AR  C18  CL1  single    1.715  0.020  1.715
 7AR  C10  H1   single    0.930  0.020  1.080
 7AR  C17  H2   single    0.930  0.020  1.080
 7AR  C21  H3   single    0.930  0.020  1.080
 7AR  O03  H4   single    0.850  0.020  0.980
 7AR  C04  H5   single    0.970  0.020  1.090
 7AR  C05  H6   single    0.970  0.020  1.090
 7AR  C05  H7   single    0.970  0.020  1.090
 7AR  C07  H8   single    0.930  0.020  1.080
 7AR  C08  H9   single    0.930  0.020  1.080
 7AR  C09  H10  single    0.930  0.020  1.080
 7AR  C11  H11  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
 7AR  H1   C10  C11  119.80  3.000
 7AR  H1   C10  C09  120.14  3.000
 7AR  C11  C10  C09  120.07  3.000
 7AR  C23  N12  C04  123.72  3.000
 7AR  C23  N12  C13  112.32  3.000
 7AR  C04  N12  C13  123.83  3.000
 7AR  O14  C13  C15  128.54  3.000
 7AR  C15  C13  N12  105.60  3.000
 7AR  O14  C13  N12  125.85  3.000
 7AR  C16  C15  C21  121.86  3.000
 7AR  C21  C15  C13  129.93  3.000
 7AR  C16  C15  C13  108.21  3.000
 7AR  H2   C17  C18  120.73  3.000
 7AR  H2   C17  C16  122.14  3.000
 7AR  C18  C17  C16  117.13  3.000
 7AR  CL2  C20  C18  120.14  3.000
 7AR  CL2  C20  C21  118.82  3.000
 7AR  C18  C20  C21  121.04  3.000
 7AR  H3   C21  C20  120.68  3.000
 7AR  H3   C21  C15  122.19  3.000
 7AR  C20  C21  C15  117.12  3.000
 7AR  C04  C02  O03  111.43  3.000
 7AR  O03  C02  O01  124.64  3.000
 7AR  C04  C02  O01  123.87  3.000
 7AR  H4   O03  C02  110.38  3.000
 7AR  H5   C04  C05  107.83  3.000
 7AR  H5   C04  C02  105.48  3.000
 7AR  C05  C04  C02  115.08  3.000
 7AR  H5   C04  N12  106.14  3.000
 7AR  C02  C04  N12  109.45  3.000
 7AR  C05  C04  N12  112.23  3.000
 7AR  H7   C05  H6   107.25  3.000
 7AR  H7   C05  C06  110.19  3.000
 7AR  H6   C05  C06  110.12  3.000
 7AR  H7   C05  C04  110.56  3.000
 7AR  H6   C05  C04  108.11  3.000
 7AR  C06  C05  C04  110.53  3.000
 7AR  C11  C06  C07  118.69  3.000
 7AR  C07  C06  C05  120.51  3.000
 7AR  C11  C06  C05  120.76  3.000
 7AR  H8   C07  C08  119.61  3.000
 7AR  H8   C07  C06  119.66  3.000
 7AR  C08  C07  C06  120.74  3.000
 7AR  H9   C08  C09  120.09  3.000
 7AR  H9   C08  C07  119.79  3.000
 7AR  C09  C08  C07  120.12  3.000
 7AR  H10  C09  C08  120.18  3.000
 7AR  H10  C09  C10  120.21  3.000
 7AR  C08  C09  C10  119.62  3.000
 7AR  H11  C11  C06  119.70  3.000
 7AR  H11  C11  C10  119.53  3.000
 7AR  C06  C11  C10  120.77  3.000
 7AR  C23  C16  C17  130.05  3.000
 7AR  C17  C16  C15  121.85  3.000
 7AR  C23  C16  C15  108.10  3.000
 7AR  CL1  C18  C20  120.09  3.000
 7AR  CL1  C18  C17  118.91  3.000
 7AR  C20  C18  C17  121.00  3.000
 7AR  O24  C23  C16  128.64  3.000
 7AR  C16  C23  N12  105.77  3.000
 7AR  O24  C23  N12  125.59  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
 7AR  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 7AR  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 7AR  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 7AR  CONST_04  C18  C20  C21  C15     0.00   0.0  0
 7AR  CONST_05  C21  C15  C16  C17     0.00   0.0  0
 7AR  CONST_06  C21  C20  C18  C17     0.00   0.0  0
 7AR  CONST_07  C16  C15  C21  C20     0.00   0.0  0
 7AR  CONST_08  C16  C17  C18  C20     0.00   0.0  0
 7AR  CONST_09  C09  C10  C11  C06     0.00   0.0  0
 7AR  CONST_10  C09  C08  C07  C06     0.00   0.0  0
 7AR  CONST_11  C11  C10  C09  C08     0.00   0.0  0
 7AR  CONST_12  C11  C06  C07  C08     0.00   0.0  0
 7AR  CONST_13  C23  N12  C13  C15     0.00   0.0  0
 7AR  CONST_14  C05  C06  C11  C10   180.00   0.0  0
 7AR  CONST_15  CL2  C20  C21  C15   180.00   0.0  0
 7AR  CONST_16  CL2  C20  C18  C17   180.00   0.0  0
 7AR  CONST_17  CL1  C18  C20  C21   180.00   0.0  0
 7AR  CONST_18  C08  C07  C06  C05   180.00   0.0  0
 7AR  CONST_19  CL1  C18  C17  C16   180.00   0.0  0
 7AR  CONST_20  C04  N12  C13  C15   180.00   0.0  0
 7AR  CONST_21  C23  N12  C13  O14   180.00   0.0  0
 7AR  CONST_22  H9   C08  C09  C10   180.00   0.0  0
 7AR  CONST_23  H3   C21  C15  C13     0.00   0.0  0
 7AR  CONST_24  H2   C17  C16  C15   180.00   0.0  0
 7AR  CONST_25  H1   C10  C11  C06   180.00   0.0  0
 7AR  CONST_26  H10  C09  C08  C07   180.00   0.0  0
 7AR  CONST_27  H11  C11  C06  C07   180.00   0.0  0
 7AR  CONST_28  H8   C07  C08  C09   180.00   0.0  0
 7AR  CONST_29  O14  C13  N12  C04     0.00   0.0  0
 7AR  CONST_30  H4   O03  C02  O01     0.00   0.0  0
 7AR  Var_01    C11  C06  C05  C04  -103.18  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
 7AR  chir_01  C04  C05  C02  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
 7AR  plan-1  C10  0.020
 7AR  plan-1  C05  0.020
 7AR  plan-1  C06  0.020
 7AR  plan-1  C07  0.020
 7AR  plan-1  C08  0.020
 7AR  plan-1  C09  0.020
 7AR  plan-1  C11  0.020
 7AR  plan-1  H1   0.020
 7AR  plan-1  H8   0.020
 7AR  plan-1  H9   0.020
 7AR  plan-1  H10  0.020
 7AR  plan-1  H11  0.020
 7AR  plan-2  N12  0.020
 7AR  plan-2  C13  0.020
 7AR  plan-2  C15  0.020
 7AR  plan-2  C17  0.020
 7AR  plan-2  C20  0.020
 7AR  plan-2  C21  0.020
 7AR  plan-2  C04  0.020
 7AR  plan-2  O14  0.020
 7AR  plan-2  C16  0.020
 7AR  plan-2  C18  0.020
 7AR  plan-2  CL1  0.020
 7AR  plan-2  CL2  0.020
 7AR  plan-2  C23  0.020
 7AR  plan-2  O24  0.020
 7AR  plan-2  H2   0.020
 7AR  plan-2  H3   0.020
 7AR  plan-3  C02  0.020
 7AR  plan-3  O03  0.020
 7AR  plan-3  C04  0.020
 7AR  plan-3  H4   0.020
 7AR  plan-3  O01  0.020

