# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 10:24:16 2022
#   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  50  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   CT     0  -0.029  30.9821  59.2443  10.6418
 V0M  C2   C   CH2    0  -0.474  30.4488  58.2497  11.6913
 V0M  C3   C   CR6    0   0.120  29.1729  58.8882  12.1575
 V0M  O1   O   O      0  -0.509  33.4654  59.1324  11.9734
 V0M  C11  C   CH2    0  -0.677  33.4423  61.4646  12.5197
 V0M  C12  C   CR6    0   0.094  34.8558  61.7327  12.0770
 V0M  C13  C   CR6    0   0.256  35.9399  61.0382  12.6348
 V0M  C14  C   C      0   0.450  36.6499  59.5181  14.4166
 V0M  C15  C   C      0  -0.143  36.9727  58.1553  14.4177
 V0M  C16  C   C1     0  -0.210  37.9098  57.6155  15.2823
 V0M  C17  C   C1     0  -0.285  38.5813  58.4450  16.1652
 V0M  C18  C   C1     0  -0.210  38.2915  59.7999  16.1987
 V0M  C19  C   C      0  -0.102  37.3277  60.3149  15.3494
 V0M  C20  C   CR16   0  -0.283  37.2370  61.3552  12.2341
 V0M  C21  C   CR16   0  -0.266  37.4637  62.3447  11.2906
 V0M  C22  C   CR16   0  -0.262  36.3972  63.0240  10.7203
 V0M  C23  C   CR16   0  -0.303  35.1059  62.7067  11.1174
 V0M  C24  C   C      0   0.429  31.8461  58.6351   9.4971
 V0M  C9   C   CH2    0  -0.525  29.6857  59.8490  10.0541
 V0M  C8   C   CR6    0   0.102  28.7285  59.8109  11.2130
 V0M  C7   C   CR16   0  -0.331  27.5557  60.5188  11.4130
 V0M  C6   C   CR16   0  -0.261  26.8261  60.2994  12.5792
 V0M  C5   C   CR16   0  -0.258  27.2685  59.3804  13.5230
 V0M  C4   C   CR16   0  -0.336  28.4465  58.6668  13.3156
 V0M  N1   N   NH1    0  -0.626  31.6762  60.3347  11.3132
 V0M  C10  C   C      0   0.585  32.8655  60.2038  11.8995
 V0M  N2   N   NH1    0  -0.775  35.6793  60.0416  13.5819
 V0M  CL1  CL  CL     0  -0.096  36.9192  61.9889  15.4792
 V0M  CL2  CL  CL     0  -0.111  36.1701  57.1057  13.2982
 V0M  H1   H   HCH2   0   0.251  30.2368  57.2933  11.2091
 V0M  H2   H   HCH2   0   0.251  31.1609  58.0529  12.4920
 V0M  H4   H   HCH2   0   0.277  32.8200  62.3315  12.2944
 V0M  H5   H   HCH2   0   0.285  33.4127  61.3311  13.6064
 V0M  H6   H   H      0   0.283  38.1248  56.5562  15.2514
 V0M  H7   H   H      0   0.273  39.3246  58.0344  16.8344
 V0M  H8   H   H      0   0.282  38.7961  60.4529  16.8975
 V0M  H9   H   HCR6   0   0.263  38.0790  60.8179  12.6525
 V0M  H10  H   HCR6   0   0.252  38.4796  62.5744  10.9956
 V0M  H11  H   HCR6   0   0.247  36.5660  63.7949   9.9802
 V0M  H12  H   HCR6   0   0.249  34.2667  63.2418  10.6885
 V0M  H13  H   HCH2   0   0.258  29.8380  60.8440   9.6300
 V0M  H14  H   HCH2   0   0.266  29.3174  59.2138   9.2422
 V0M  H15  H   HCR6   0   0.242  27.2102  61.2391  10.6810
 V0M  H16  H   HCR6   0   0.247  25.9122  60.8528  12.7544
 V0M  H17  H   HCR6   0   0.247  26.6961  59.2224  14.4283
 V0M  H18  H   HCR6   0   0.241  28.7894  57.9546  14.0569
 V0M  H19  H   HNH1   0   0.398  31.2908  61.2626  11.2379
 V0M  H20  H   HNH1   0   0.407  34.9486  59.4022  13.2832
 V0M  O2   O   O      0  -0.598  32.5475  59.4409   8.8620
 V0M  O3   O   OC    -1  -0.586  31.6991  57.4188   9.2793

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  deloc     1.243  0.020  1.243
 V0M  O3   C24  deloc     1.244  0.020  1.244
 V0M  C24  C1   single    1.558  0.020  1.558
 V0M  C9   C1   single    1.547  0.020  1.547
 V0M  C9   C8   single    1.503  0.020  1.503
 V0M  C1   N1   single    1.457  0.020  1.457
 V0M  C1   C2   single    1.541  0.020  1.541
 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    1.332  0.020  1.332
 V0M  O1   C10  double    1.230  0.020  1.230
 V0M  C10  C11  single    1.519  0.020  1.519
 V0M  C21  C20  aromatic  1.386  0.020  1.386
 V0M  C2   C3   single    1.501  0.020  1.501
 V0M  C12  C11  single    1.505  0.020  1.505
 V0M  C12  C13  aromatic  1.403  0.020  1.403
 V0M  C8   C7   aromatic  1.384  0.020  1.384
 V0M  C8   C3   aromatic  1.393  0.020  1.393
 V0M  C20  C13  aromatic  1.394  0.020  1.394
 V0M  C7   C6   aromatic  1.393  0.020  1.393
 V0M  C13  N2   single    1.399  0.020  1.399
 V0M  C3   C4   aromatic  1.385  0.020  1.385
 V0M  N2   C14  single    1.383  0.020  1.383
 V0M  CL2  C15  single    1.732  0.020  1.732
 V0M  C6   C5   aromatic  1.390  0.020  1.390
 V0M  C4   C5   aromatic  1.393  0.020  1.393
 V0M  C14  C15  aromatic  1.401  0.020  1.401
 V0M  C14  C19  aromatic  1.402  0.020  1.402
 V0M  C15  C16  aromatic  1.385  0.020  1.385
 V0M  CL1  C19  single    1.728  0.020  1.728
 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  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   106.38  3.000
 V0M  N1   C1   C24  111.54  3.000
 V0M  C9   C1   C24  109.78  3.000
 V0M  N1   C1   C2   109.52  3.000
 V0M  C9   C1   C2   102.77  3.000
 V0M  C24  C1   C2   116.09  3.000
 V0M  H2   C2   H1   107.05  3.000
 V0M  H2   C2   C3   113.84  3.000
 V0M  H1   C2   C3   110.16  3.000
 V0M  H2   C2   C1   113.01  3.000
 V0M  H1   C2   C1   109.38  3.000
 V0M  C3   C2   C1   103.36  3.000
 V0M  C4   C3   C8   120.37  3.000
 V0M  C4   C3   C2   129.61  3.000
 V0M  C8   C3   C2   110.01  3.000
 V0M  H5   C11  H4   106.64  3.000
 V0M  H5   C11  C10  107.08  3.000
 V0M  H4   C11  C10  111.03  3.000
 V0M  H5   C11  C12  109.81  3.000
 V0M  H4   C11  C12  109.48  3.000
 V0M  C10  C11  C12  112.60  3.000
 V0M  C23  C12  C13  118.83  3.000
 V0M  C13  C12  C11  121.36  3.000
 V0M  C23  C12  C11  119.79  3.000
 V0M  N2   C13  C20  121.99  3.000
 V0M  N2   C13  C12  118.54  3.000
 V0M  C20  C13  C12  119.48  3.000
 V0M  N2   C14  C19  121.73  3.000
 V0M  C19  C14  C15  116.18  3.000
 V0M  N2   C14  C15  122.04  3.000
 V0M  CL2  C15  C16  118.76  3.000
 V0M  C16  C15  C14  122.40  3.000
 V0M  CL2  C15  C14  118.85  3.000
 V0M  H6   C16  C17  120.56  3.000
 V0M  H6   C16  C15  119.91  3.000
 V0M  C17  C16  C15  119.52  3.000
 V0M  H7   C17  C18  120.01  3.000
 V0M  H7   C17  C16  120.03  3.000
 V0M  C18  C17  C16  119.96  3.000
 V0M  H8   C18  C19  119.79  3.000
 V0M  H8   C18  C17  120.55  3.000
 V0M  C19  C18  C17  119.64  3.000
 V0M  CL1  C19  C18  118.62  3.000
 V0M  C18  C19  C14  122.25  3.000
 V0M  CL1  C19  C14  119.10  3.000
 V0M  H9   C20  C21  119.35  3.000
 V0M  H9   C20  C13  119.97  3.000
 V0M  C21  C20  C13  120.68  3.000
 V0M  H10  C21  C22  120.37  3.000
 V0M  H10  C21  C20  119.38  3.000
 V0M  C22  C21  C20  120.25  3.000
 V0M  H11  C22  C23  120.26  3.000
 V0M  H11  C22  C21  120.68  3.000
 V0M  C23  C22  C21  119.07  3.000
 V0M  H12  C23  C22  119.63  3.000
 V0M  H12  C23  C12  118.67  3.000
 V0M  C22  C23  C12  121.68  3.000
 V0M  O3   C24  O2   127.66  3.000
 V0M  O3   C24  C1   116.44  3.000
 V0M  O2   C24  C1   115.77  3.000
 V0M  H14  C9   H13  106.71  3.000
 V0M  H14  C9   C8   110.05  3.000
 V0M  H13  C9   C8   114.28  3.000
 V0M  H14  C9   C1   109.69  3.000
 V0M  H13  C9   C1   112.76  3.000
 V0M  C8   C9   C1   103.35  3.000
 V0M  C7   C8   C9   129.62  3.000
 V0M  C7   C8   C3   120.72  3.000
 V0M  C9   C8   C3   109.65  3.000
 V0M  H15  C7   C6   120.21  3.000
 V0M  H15  C7   C8   120.83  3.000
 V0M  C6   C7   C8   118.96  3.000
 V0M  H16  C6   C5   119.80  3.000
 V0M  H16  C6   C7   119.81  3.000
 V0M  C5   C6   C7   120.39  3.000
 V0M  H17  C5   C4   119.79  3.000
 V0M  H17  C5   C6   119.74  3.000
 V0M  C4   C5   C6   120.46  3.000
 V0M  H18  C4   C5   120.17  3.000
 V0M  H18  C4   C3   120.74  3.000
 V0M  C5   C4   C3   119.09  3.000
 V0M  H19  N1   C10  117.69  3.000
 V0M  H19  N1   C1   118.21  3.000
 V0M  C10  N1   C1   123.69  3.000
 V0M  N1   C10  C11  115.92  3.000
 V0M  C11  C10  O1   120.88  3.000
 V0M  N1   C10  O1   123.18  3.000
 V0M  H20  N2   C14  116.36  3.000
 V0M  H20  N2   C13  112.53  3.000
 V0M  C14  N2   C13  123.19  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  H19  N1   C10  O1    180.00   0.0  0
 V0M  Var_01    C7   C8   C9   C1    160.84  30.0  1
 V0M  Var_02    C8   C3   C2   C1     20.22  30.0  1
 V0M  Var_03    C14  N2   C13  C12  -164.36  30.0  2
 V0M  Var_04    C15  C14  N2   C13  -120.52  30.0  2
 V0M  Var_05    C10  C11  C12  C13   -78.64  30.0  2
 V0M  Var_06    C12  C11  C10  O1     52.49  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  O2   0.020
 V0M  plan-5  O3   0.020

