# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jul 26 15:34:51 2021
#   Inital geometry file: a 133 line input string
#   Ligand name: 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1(Cc2ccccc2C1)NC(=O)Cc3ccccc3Nc4c(Cl)cccc4Cl
#
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
 V0M  V0M  '2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid'  ligand  51  31  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V0M
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
 V0M  C1   C   CR5   0   0.062  30.9976  59.2685  10.6647
 V0M  C2   C   CH2   0  -0.492  30.4912  58.2910  11.7490
 V0M  C3   C   CR56  0   0.174  29.2001  58.9276  12.1777
 V0M  O1   O   O     0  -0.461  33.5025  59.1701  11.7971
 V0M  C11  C   CH2   0  -0.688  33.4906  61.4716  12.4823
 V0M  C12  C   CR6   0   0.013  34.9084  61.7446  12.0608
 V0M  C13  C   CR6   0   0.319  35.9808  61.0312  12.6140
 V0M  C14  C   CR6   0   0.438  36.6581  59.4741  14.3730
 V0M  C15  C   CR6   0  -0.149  37.0204  58.1224  14.3363
 V0M  C16  C   CR16  0  -0.241  37.9366  57.5761  15.2190
 V0M  C17  C   CR16  0  -0.281  38.5458  58.3906  16.1593
 V0M  C18  C   CR16  0  -0.113  38.2172  59.7355  16.2290
 V0M  C19  C   CR6   0  -0.137  37.2755  60.2559  15.3585
 V0M  C20  C   CR16  0  -0.337  37.2849  61.3583  12.2469
 V0M  C21  C   CR16  0  -0.227  37.5283  62.3728  11.3346
 V0M  C22  C   CR16  0  -0.329  36.4718  63.0683  10.7649
 V0M  C23  C   CR16  0  -0.242  35.1734  62.7443  11.1327
 V0M  C24  C   C     0   0.533  31.8830  58.6941   9.5652
 V0M  C9   C   CH2   0  -0.546  29.6937  59.8171  10.0343
 V0M  C8   C   CR56  0   0.147  28.7378  59.7954  11.1935
 V0M  C7   C   CR16  0  -0.328  27.5444  60.4789  11.3527
 V0M  C6   C   CR16  0  -0.244  26.8143  60.2873  12.5223
 V0M  C5   C   CR16  0  -0.295  27.2765  59.4235  13.5086
 V0M  C4   C   CR16  0  -0.399  28.4749  58.7350  13.3415
 V0M  N1   N   NH1   0  -0.641  31.6889  60.3821  11.2808
 V0M  C10  C   C     0   0.598  32.9060  60.2419  11.8211
 V0M  N2   N   NH1   0  -0.726  35.7026  60.0021  13.5223
 V0M  CL1  CL  CL    0  -0.084  36.8179  61.9135  15.5212
 V0M  CL2  CL  CL    0  -0.087  36.2920  57.0971  13.1457
 V0M  H1   H   HCH2  0   0.268  30.2913  57.3021  11.3307
 V0M  H2   H   HCH2  0   0.262  31.2115  58.1596  12.5551
 V0M  H3   H   HOH1  0   0.527  32.2753  57.0844   8.6639
 V0M  H4   H   HCH2  0   0.280  32.8723  62.3480  12.2853
 V0M  H5   H   HCH2  0   0.259  33.4525  61.2971  13.5632
 V0M  H6   H   HCR6  0   0.295  38.1846  56.5256  15.1580
 V0M  H7   H   HCR6  0   0.277  39.2713  57.9750  16.8448
 V0M  H8   H   HCR6  0   0.274  38.6744  60.3747  16.9715
 V0M  H9   H   HCR6  0   0.207  38.1184  60.8086  12.6665
 V0M  H10  H   HCR6  0   0.262  38.5488  62.6094  11.0623
 V0M  H11  H   HCR6  0   0.238  36.6526  63.8581  10.0480
 V0M  H12  H   HCR6  0   0.250  34.3431  63.2953  10.7068
 V0M  H13  H   HCH2  0   0.268  29.8365  60.7998   9.5813
 V0M  H14  H   HCH2  0   0.310  29.3432  59.1500   9.2404
 V0M  H15  H   HCR6  0   0.246  27.1832  61.1550  10.5876
 V0M  H16  H   HCR6  0   0.259  25.8826  60.8189  12.6669
 V0M  H17  H   HCR6  0   0.273  26.7020  59.2900  14.4163
 V0M  H18  H   HCR6  0   0.263  28.8319  58.0650  14.1142
 V0M  H19  H   HNH1  0   0.410  31.2498  61.2890  11.2792
 V0M  H20  H   HNH1  0   0.406  35.0143  59.3468  13.1688
 V0M  O2   O   O     0  -0.631  32.5587  59.3833   8.8463
 V0M  O3   O   OH1   0  -0.441  31.7565  57.3861   9.4252

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
 V0M  O2   C24  double    1.204  0.020  1.204
 V0M  O3   C24  single    1.322  0.020  1.322
 V0M  C24  C1   single    1.524  0.020  1.524
 V0M  C9   C1   single    1.549  0.020  1.549
 V0M  C9   C8   single    1.503  0.020  1.503
 V0M  C1   N1   single    1.448  0.020  1.448
 V0M  C1   C2   single    1.545  0.020  1.545
 V0M  C22  C23  aromatic  1.388  0.020  1.388
 V0M  C22  C21  aromatic  1.387  0.020  1.387
 V0M  C23  C12  aromatic  1.390  0.020  1.390
 V0M  N1   C10  single    1.339  0.020  1.339
 V0M  O1   C10  double    1.227  0.020  1.227
 V0M  C10  C11  single    1.514  0.020  1.514
 V0M  C21  C20  aromatic  1.386  0.020  1.386
 V0M  C2   C3   single    1.502  0.020  1.502
 V0M  C12  C11  single    1.504  0.020  1.504
 V0M  C12  C13  aromatic  1.402  0.020  1.402
 V0M  C8   C7   aromatic  1.384  0.020  1.384
 V0M  C8   C3   aromatic  1.391  0.020  1.391
 V0M  C20  C13  aromatic  1.394  0.020  1.394
 V0M  C7   C6   aromatic  1.392  0.020  1.392
 V0M  C13  N2   single    1.401  0.020  1.401
 V0M  C3   C4   aromatic  1.385  0.020  1.385
 V0M  N2   C14  single    1.384  0.020  1.384
 V0M  CL2  C15  single    1.732  0.020  1.732
 V0M  C6   C5   aromatic  1.390  0.020  1.390
 V0M  C4   C5   aromatic  1.392  0.020  1.392
 V0M  C14  C15  aromatic  1.400  0.020  1.400
 V0M  C14  C19  aromatic  1.401  0.020  1.401
 V0M  C15  C16  aromatic  1.385  0.020  1.385
 V0M  CL1  C19  single    1.727  0.020  1.727
 V0M  C19  C18  aromatic  1.384  0.020  1.384
 V0M  C16  C17  aromatic  1.385  0.020  1.385
 V0M  C18  C17  aromatic  1.386  0.020  1.386
 V0M  C2   H1   single    0.970  0.020  1.090
 V0M  C2   H2   single    0.970  0.020  1.090
 V0M  O3   H3   single    0.850  0.020  0.980
 V0M  C11  H4   single    0.970  0.020  1.090
 V0M  C11  H5   single    0.970  0.020  1.090
 V0M  C16  H6   single    0.930  0.020  1.080
 V0M  C17  H7   single    0.930  0.020  1.080
 V0M  C18  H8   single    0.930  0.020  1.080
 V0M  C20  H9   single    0.930  0.020  1.080
 V0M  C21  H10  single    0.930  0.020  1.080
 V0M  C22  H11  single    0.930  0.020  1.080
 V0M  C23  H12  single    0.930  0.020  1.080
 V0M  C9   H13  single    0.970  0.020  1.090
 V0M  C9   H14  single    0.970  0.020  1.090
 V0M  C7   H15  single    0.930  0.020  1.080
 V0M  C6   H16  single    0.930  0.020  1.080
 V0M  C5   H17  single    0.930  0.020  1.080
 V0M  C4   H18  single    0.930  0.020  1.080
 V0M  N1   H19  single    0.860  0.020  1.020
 V0M  N2   H20  single    0.890  0.020  1.040

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
 V0M  N1   C1   C9   107.62  3.000
 V0M  N1   C1   C24  108.63  3.000
 V0M  C9   C1   C24  109.20  3.000
 V0M  N1   C1   C2   110.14  3.000
 V0M  C9   C1   C2   103.52  3.000
 V0M  C24  C1   C2   117.27  3.000
 V0M  H2   C2   H1   107.18  3.000
 V0M  H2   C2   C3   114.10  3.000
 V0M  H1   C2   C3   109.62  3.000
 V0M  H2   C2   C1   112.27  3.000
 V0M  H1   C2   C1   111.35  3.000
 V0M  C3   C2   C1   102.35  3.000
 V0M  C4   C3   C8   120.48  3.000
 V0M  C4   C3   C2   129.13  3.000
 V0M  C8   C3   C2   110.37  3.000
 V0M  H5   C11  H4   106.65  3.000
 V0M  H5   C11  C10  106.75  3.000
 V0M  H4   C11  C10  110.80  3.000
 V0M  H5   C11  C12  109.76  3.000
 V0M  H4   C11  C12  109.75  3.000
 V0M  C10  C11  C12  112.90  3.000
 V0M  C23  C12  C13  118.93  3.000
 V0M  C13  C12  C11  121.21  3.000
 V0M  C23  C12  C11  119.84  3.000
 V0M  N2   C13  C20  121.95  3.000
 V0M  N2   C13  C12  118.55  3.000
 V0M  C20  C13  C12  119.50  3.000
 V0M  N2   C14  C19  121.58  3.000
 V0M  C19  C14  C15  116.31  3.000
 V0M  N2   C14  C15  122.06  3.000
 V0M  CL2  C15  C16  118.89  3.000
 V0M  C16  C15  C14  122.37  3.000
 V0M  CL2  C15  C14  118.74  3.000
 V0M  H6   C16  C17  120.58  3.000
 V0M  H6   C16  C15  119.95  3.000
 V0M  C17  C16  C15  119.46  3.000
 V0M  H7   C17  C18  120.01  3.000
 V0M  H7   C17  C16  119.97  3.000
 V0M  C18  C17  C16  120.02  3.000
 V0M  H8   C18  C19  119.83  3.000
 V0M  H8   C18  C17  120.52  3.000
 V0M  C19  C18  C17  119.64  3.000
 V0M  CL1  C19  C18  118.81  3.000
 V0M  C18  C19  C14  122.16  3.000
 V0M  CL1  C19  C14  119.01  3.000
 V0M  H9   C20  C21  119.43  3.000
 V0M  H9   C20  C13  119.93  3.000
 V0M  C21  C20  C13  120.63  3.000
 V0M  H10  C21  C22  120.34  3.000
 V0M  H10  C21  C20  119.42  3.000
 V0M  C22  C21  C20  120.24  3.000
 V0M  H11  C22  C23  120.16  3.000
 V0M  H11  C22  C21  120.72  3.000
 V0M  C23  C22  C21  119.12  3.000
 V0M  H12  C23  C22  119.60  3.000
 V0M  H12  C23  C12  118.82  3.000
 V0M  C22  C23  C12  121.56  3.000
 V0M  O3   C24  O2   123.87  3.000
 V0M  O3   C24  C1   113.20  3.000
 V0M  O2   C24  C1   122.77  3.000
 V0M  H14  C9   H13  106.83  3.000
 V0M  H14  C9   C8   110.31  3.000
 V0M  H13  C9   C8   114.61  3.000
 V0M  H14  C9   C1   110.42  3.000
 V0M  H13  C9   C1   112.19  3.000
 V0M  C8   C9   C1   102.50  3.000
 V0M  C7   C8   C9   129.05  3.000
 V0M  C7   C8   C3   120.87  3.000
 V0M  C9   C8   C3   110.08  3.000
 V0M  H15  C7   C6   120.30  3.000
 V0M  H15  C7   C8   120.96  3.000
 V0M  C6   C7   C8   118.74  3.000
 V0M  H16  C6   C5   119.77  3.000
 V0M  H16  C6   C7   119.75  3.000
 V0M  C5   C6   C7   120.48  3.000
 V0M  H17  C5   C4   119.77  3.000
 V0M  H17  C5   C6   119.68  3.000
 V0M  C4   C5   C6   120.55  3.000
 V0M  H18  C4   C5   120.26  3.000
 V0M  H18  C4   C3   120.86  3.000
 V0M  C5   C4   C3   118.88  3.000
 V0M  H19  N1   C10  119.40  3.000
 V0M  H19  N1   C1   118.91  3.000
 V0M  C10  N1   C1   121.67  3.000
 V0M  N1   C10  C11  116.25  3.000
 V0M  C11  C10  O1   122.04  3.000
 V0M  N1   C10  O1   121.70  3.000
 V0M  H20  N2   C14  115.88  3.000
 V0M  H20  N2   C13  112.55  3.000
 V0M  C14  N2   C13  122.81  3.000
 V0M  H3   O3   C24  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
 V0M  CONST_01  C6   C7   C8   C3      0.00   0.0  0
 V0M  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 V0M  CONST_03  C21  C22  C23  C12     0.00   0.0  0
 V0M  CONST_04  C21  C20  C13  C12     0.00   0.0  0
 V0M  CONST_05  C22  C23  C12  C13     0.00   0.0  0
 V0M  CONST_06  C22  C21  C20  C13     0.00   0.0  0
 V0M  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 V0M  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 V0M  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 V0M  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 V0M  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 V0M  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 V0M  CONST_13  C23  C22  C21  C20     0.00   0.0  0
 V0M  CONST_14  C23  C12  C13  C20     0.00   0.0  0
 V0M  CONST_15  C5   C6   C7   C8      0.00   0.0  0
 V0M  CONST_16  C5   C4   C3   C8      0.00   0.0  0
 V0M  CONST_17  C4   C3   C8   C7      0.00   0.0  0
 V0M  CONST_18  C4   C5   C6   C7      0.00   0.0  0
 V0M  CONST_19  C22  C23  C12  C11   180.00   0.0  0
 V0M  CONST_20  C20  C13  C12  C11   180.00   0.0  0
 V0M  CONST_21  CL1  C19  C14  C15   180.00   0.0  0
 V0M  CONST_22  N2   C14  C15  C16   180.00   0.0  0
 V0M  CONST_23  CL2  C15  C16  C17   180.00   0.0  0
 V0M  CONST_24  CL1  C19  C18  C17   180.00   0.0  0
 V0M  CONST_25  N2   C14  C19  C18   180.00   0.0  0
 V0M  CONST_26  CL2  C15  C14  C19   180.00   0.0  0
 V0M  CONST_27  N2   C13  C20  C21   180.00   0.0  0
 V0M  CONST_28  N2   C13  C12  C23   180.00   0.0  0
 V0M  CONST_29  H18  C4   C3   C2      0.00   0.0  0
 V0M  CONST_30  H15  C7   C8   C3    180.00   0.0  0
 V0M  CONST_31  H17  C5   C4   C3    180.00   0.0  0
 V0M  CONST_32  H11  C22  C23  C12   180.00   0.0  0
 V0M  CONST_33  H9   C20  C13  C12   180.00   0.0  0
 V0M  CONST_34  H12  C23  C12  C13   180.00   0.0  0
 V0M  CONST_35  H10  C21  C20  C13   180.00   0.0  0
 V0M  CONST_36  H6   C16  C15  C14   180.00   0.0  0
 V0M  CONST_37  H8   C18  C19  C14   180.00   0.0  0
 V0M  CONST_38  H7   C17  C16  C15   180.00   0.0  0
 V0M  CONST_39  H16  C6   C7   C8    180.00   0.0  0
 V0M  CONST_40  O1   C10  N1   C1      0.00   0.0  0
 V0M  CONST_41  C11  C10  N1   C1    180.00   0.0  0
 V0M  CONST_42  H3   O3   C24  C1    180.00   0.0  0
 V0M  CONST_43  H19  N1   C10  O1    180.00   0.0  0
 V0M  Var_01    C7   C8   C9   C1    161.12  30.0  1
 V0M  Var_02    C8   C3   C2   C1     20.71  30.0  1
 V0M  Var_03    C14  N2   C13  C12  -162.97  30.0  2
 V0M  Var_04    C15  C14  N2   C13  -119.75  30.0  2
 V0M  Var_05    C10  C11  C12  C13   -79.23  30.0  2
 V0M  Var_06    C12  C11  C10  O1     49.07  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
 V0M  chir_01  C1  C9  N1  C2  negativ

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
 V0M  plan-1  C14  0.020
 V0M  plan-1  C15  0.020
 V0M  plan-1  C16  0.020
 V0M  plan-1  C17  0.020
 V0M  plan-1  C18  0.020
 V0M  plan-1  C19  0.020
 V0M  plan-1  N2   0.020
 V0M  plan-1  CL1  0.020
 V0M  plan-1  CL2  0.020
 V0M  plan-1  H6   0.020
 V0M  plan-1  H7   0.020
 V0M  plan-1  H8   0.020
 V0M  plan-2  C11  0.020
 V0M  plan-2  C12  0.020
 V0M  plan-2  C13  0.020
 V0M  plan-2  C20  0.020
 V0M  plan-2  C21  0.020
 V0M  plan-2  C22  0.020
 V0M  plan-2  C23  0.020
 V0M  plan-2  N2   0.020
 V0M  plan-2  H9   0.020
 V0M  plan-2  H10  0.020
 V0M  plan-2  H11  0.020
 V0M  plan-2  H12  0.020
 V0M  plan-3  C2   0.020
 V0M  plan-3  C3   0.020
 V0M  plan-3  C9   0.020
 V0M  plan-3  C8   0.020
 V0M  plan-3  C7   0.020
 V0M  plan-3  C6   0.020
 V0M  plan-3  C5   0.020
 V0M  plan-3  C4   0.020
 V0M  plan-3  H15  0.020
 V0M  plan-3  H16  0.020
 V0M  plan-3  H17  0.020
 V0M  plan-3  H18  0.020
 V0M  plan-4  C1   0.020
 V0M  plan-4  O1   0.020
 V0M  plan-4  C11  0.020
 V0M  plan-4  N1   0.020
 V0M  plan-4  C10  0.020
 V0M  plan-4  H19  0.020
 V0M  plan-5  C1   0.020
 V0M  plan-5  C24  0.020
 V0M  plan-5  H3   0.020
 V0M  plan-5  O2   0.020
 V0M  plan-5  O3   0.020

