# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:16:59 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(O)=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
 C3W  C3W  '4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid'  ligand  30  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C3W
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
 C3W  C3   C  CR16  0  -0.292  -3.4021  -1.2748   0.1892
 C3W  C2   C  CR6   0   0.112  -2.2102  -0.6434   0.5247
 C3W  C8   C  C     0   0.596   1.1830  -0.6699   0.4547
 C3W  C6   C  CR16  0  -0.396  -3.1731   1.4700  -0.1564
 C3W  C7   C  CR16  0  -0.273  -2.1120   0.7361   0.3485
 C3W  O1   O  O     0  -0.323   4.0824  -1.0446   1.1270
 C3W  C1   C  CH2   0  -0.408  -1.0416  -1.4276   1.0639
 C3W  C5   C  CR6   0   0.516  -4.3415   0.8046  -0.4824
 C3W  C9   C  CH2   0  -0.721   2.3609  -0.7667  -0.5004
 C3W  C10  C  C     0   0.316   3.6176  -0.3885   0.2372
 C3W  C4   C  CR16  0  -0.399  -4.4804  -0.5574  -0.3154
 C3W  O3   O  O     0  -0.399   3.9407   1.5555  -1.1426
 C3W  C11  C  C     0   0.466   4.3283   0.8942  -0.2170
 C3W  O2   O  OH1   0  -0.568   5.3816   1.1489   0.5239
 C3W  O    O  O     0  -0.500   1.2526   0.0802   1.4201
 C3W  N    N  NT    0  -0.444   0.1011  -1.4108   0.1632
 C3W  C    C  CH3   0  -0.542  -0.0136  -2.2228  -1.0336
 C3W  F    F  F     0  -0.316  -5.3723   1.5090  -0.9780
 C3W  H1   H  HCR6  0   0.268  -3.5008  -2.3452   0.3242
 C3W  H2   H  HCR6  0   0.280  -3.0946   2.5406  -0.2923
 C3W  H3   H  HCR6  0   0.264  -1.1965   1.2500   0.6137
 C3W  H4   H  HCH2  0   0.281  -0.7314  -1.0327   2.0291
 C3W  H5   H  HCH2  0   0.276  -1.3337  -2.4680   1.2237
 C3W  H6   H  HCH2  0   0.322   2.5016  -1.7714  -0.9036
 C3W  H7   H  HCH2  0   0.322   2.1768  -0.1020  -1.3463
 C3W  H8   H  HCR6  0   0.280  -5.4054  -1.0537  -0.5786
 C3W  H9   H  HOH1  0   0.495   5.8236   1.9558   0.2165
 C3W  H10  H  HCH3  0   0.255   0.4026  -3.2218  -0.8897
 C3W  H11  H  HCH3  0   0.264  -1.0662  -2.3280  -1.2883
 C3W  H12  H  HCH3  0   0.266   0.4705  -1.7546  -1.8867

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
 C3W  O3   C11  double    1.202  0.020  1.202
 C3W  O1   C10  double    1.199  0.020  1.199
 C3W  C11  C10  single    1.535  0.020  1.535
 C3W  C11  O2   single    1.313  0.020  1.313
 C3W  C10  C9   single    1.505  0.020  1.505
 C3W  O    C8   double    1.225  0.020  1.225
 C3W  C9   C8   single    1.519  0.020  1.519
 C3W  C8   N    single    1.343  0.020  1.343
 C3W  C3   C4   aromatic  1.390  0.020  1.390
 C3W  C3   C2   aromatic  1.390  0.020  1.390
 C3W  N    C1   single    1.455  0.020  1.455
 C3W  N    C    single    1.451  0.020  1.451
 C3W  C1   C2   single    1.507  0.020  1.507
 C3W  C4   C5   aromatic  1.379  0.020  1.379
 C3W  C2   C7   aromatic  1.394  0.020  1.394
 C3W  C5   F    single    1.343  0.020  1.343
 C3W  C5   C6   aromatic  1.383  0.020  1.383
 C3W  C7   C6   aromatic  1.385  0.020  1.385
 C3W  C3   H1   single    0.930  0.020  1.080
 C3W  C6   H2   single    0.930  0.020  1.080
 C3W  C7   H3   single    0.930  0.020  1.080
 C3W  C1   H4   single    0.970  0.020  1.090
 C3W  C1   H5   single    0.970  0.020  1.090
 C3W  C9   H6   single    0.970  0.020  1.090
 C3W  C9   H7   single    0.970  0.020  1.090
 C3W  C4   H8   single    0.930  0.020  1.080
 C3W  O2   H9   single    0.850  0.020  0.980
 C3W  C    H10  single    0.970  0.020  1.090
 C3W  C    H11  single    0.970  0.020  1.090
 C3W  C    H12  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
 C3W  H1   C3   C4   118.98  3.000
 C3W  H1   C3   C2   119.79  3.000
 C3W  C4   C3   C2   121.23  3.000
 C3W  C1   C2   C7   120.36  3.000
 C3W  C7   C2   C3   118.64  3.000
 C3W  C1   C2   C3   120.99  3.000
 C3W  N    C8   O    123.69  3.000
 C3W  N    C8   C9   116.92  3.000
 C3W  O    C8   C9   119.37  3.000
 C3W  H2   C6   C5   120.50  3.000
 C3W  H2   C6   C7   120.95  3.000
 C3W  C5   C6   C7   118.55  3.000
 C3W  H3   C7   C6   119.04  3.000
 C3W  H3   C7   C2   119.88  3.000
 C3W  C6   C7   C2   121.08  3.000
 C3W  H5   C1   H4   106.99  3.000
 C3W  H5   C1   N    108.14  3.000
 C3W  H4   C1   N    108.73  3.000
 C3W  H5   C1   C2   109.91  3.000
 C3W  H4   C1   C2   110.46  3.000
 C3W  N    C1   C2   112.42  3.000
 C3W  F    C5   C4   119.03  3.000
 C3W  F    C5   C6   118.87  3.000
 C3W  C4   C5   C6   122.10  3.000
 C3W  H7   C9   H6   107.21  3.000
 C3W  H7   C9   C10  111.56  3.000
 C3W  H6   C9   C10  107.74  3.000
 C3W  H7   C9   C8   108.52  3.000
 C3W  H6   C9   C8   112.99  3.000
 C3W  C10  C9   C8   108.85  3.000
 C3W  C11  C10  C9   116.84  3.000
 C3W  C9   C10  O1   123.34  3.000
 C3W  C11  C10  O1   119.81  3.000
 C3W  H8   C4   C5   120.63  3.000
 C3W  H8   C4   C3   120.98  3.000
 C3W  C5   C4   C3   118.39  3.000
 C3W  O2   C11  O3   125.93  3.000
 C3W  O2   C11  C10  111.51  3.000
 C3W  O3   C11  C10  122.57  3.000
 C3W  H9   O2   C11  110.37  3.000
 C3W  C    N    C1   116.24  3.000
 C3W  C    N    C8   123.47  3.000
 C3W  C1   N    C8   120.30  3.000
 C3W  H12  C    H11  106.78  3.000
 C3W  H12  C    H10  109.13  3.000
 C3W  H11  C    H10  108.13  3.000
 C3W  H12  C    N    111.79  3.000
 C3W  H11  C    N    108.89  3.000
 C3W  H10  C    N    111.92  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
 C3W  CONST_01  C6   C5   C4   C3     0.00   0.0  0
 C3W  CONST_02  C6   C7   C2   C3     0.00   0.0  0
 C3W  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 C3W  CONST_04  C5   C6   C7   C2     0.00   0.0  0
 C3W  CONST_05  C4   C3   C2   C7     0.00   0.0  0
 C3W  CONST_06  C4   C5   C6   C7     0.00   0.0  0
 C3W  CONST_07  F    C5   C4   C3   180.00   0.0  0
 C3W  CONST_08  C1   C2   C7   C6   180.00   0.0  0
 C3W  CONST_09  F    C5   C6   C7   180.00   0.0  0
 C3W  CONST_10  C4   C3   C2   C1   180.00   0.0  0
 C3W  CONST_11  H3   C7   C2   C3   180.00   0.0  0
 C3W  CONST_12  H8   C4   C3   C2   180.00   0.0  0
 C3W  CONST_13  H2   C6   C7   C2   180.00   0.0  0
 C3W  CONST_14  H1   C3   C2   C7   180.00   0.0  0
 C3W  CONST_15  O    C8   N    C1     0.00   0.0  0
 C3W  CONST_16  C9   C8   N    C1   180.00   0.0  0
 C3W  CONST_17  C    N    C8   C9     0.00   0.0  0
 C3W  CONST_18  C    N    C8   O    180.00   0.0  0
 C3W  CONST_19  H9   O2   C11  C10  180.00   0.0  0
 C3W  Var_01    N    C1   C2   C3   114.83  30.0  2
 C3W  Var_02    C8   N    C1   C2   106.21  30.0  2
 C3W  Var_03    O1   C10  C9   C8    67.02  30.0  1
 C3W  Var_04    O3   C11  C10  O1   176.50  30.0  3
 C3W  Var_05    O    C8   C9   C10   25.22  30.0  3
 C3W  Var_06    H10  C    N    C8    87.28  30.0  3

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
 C3W  plan-1  C3   0.020
 C3W  plan-1  C2   0.020
 C3W  plan-1  C6   0.020
 C3W  plan-1  C7   0.020
 C3W  plan-1  C1   0.020
 C3W  plan-1  C5   0.020
 C3W  plan-1  C4   0.020
 C3W  plan-1  F    0.020
 C3W  plan-1  H1   0.020
 C3W  plan-1  H2   0.020
 C3W  plan-1  H3   0.020
 C3W  plan-1  H8   0.020
 C3W  plan-2  C8   0.020
 C3W  plan-2  C1   0.020
 C3W  plan-2  C9   0.020
 C3W  plan-2  O    0.020
 C3W  plan-2  N    0.020
 C3W  plan-2  C    0.020
 C3W  plan-3  O1   0.020
 C3W  plan-3  C9   0.020
 C3W  plan-3  C10  0.020
 C3W  plan-3  C11  0.020
 C3W  plan-4  C10  0.020
 C3W  plan-4  O3   0.020
 C3W  plan-4  C11  0.020
 C3W  plan-4  O2   0.020
 C3W  plan-4  H9   0.020

