# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 09:11:14 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  29  18  .  2021-08-07  2021-08-07  
;
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  -0.317  -3.4054  -1.3322   0.0037
 C3W  C2   C  CR6    0   0.206  -2.3021  -0.6658   0.5245
 C3W  C8   C  C      0   0.572   1.0552  -0.4847   0.5708
 C3W  C6   C  CR16   0  -0.409  -3.3689   1.4434   0.0000
 C3W  C7   C  CR16   0  -0.241  -2.2996   0.7288   0.5156
 C3W  O1   O  O      0  -0.428   3.7303  -0.7056   1.5185
 C3W  C1   C  CH2    0  -0.483  -1.1262  -1.4289   1.0794
 C3W  C5   C  CR6    0   0.438  -4.4475   0.7434  -0.5099
 C3W  C9   C  CH2    0  -0.734   2.2626  -0.4528  -0.3404
 C3W  C10  C  C      0   0.253   3.5675  -0.2770   0.4035
 C3W  C4   C  CR16   0  -0.364  -4.4889  -0.6353  -0.5182
 C3W  O3   O  O      0  -0.424   4.4587   0.7972  -1.5180
 C3W  C11  C  C      0   0.321   4.7333   0.4085  -0.3700
 C3W  O2   O  OC    -1  -0.729   5.8052   0.4836   0.2433
 C3W  O    O  O      0  -0.342   0.9941   0.2593   1.5413
 C3W  N    N  NT     0  -0.498   0.0567  -1.3308   0.2387
 C3W  C    C  CH3    0  -0.534   0.0508  -2.1089  -0.9882
 C3W  F    F  F      0  -0.217  -5.4875   1.4300  -1.0126
 C3W  H1   H  HCR6   0   0.247  -3.4309  -2.4154   0.0048
 C3W  H2   H  HCR6   0   0.264  -3.3665   2.5256  -0.0008
 C3W  H3   H  HCR6   0   0.244  -1.4538   1.2661   0.9247
 C3W  H4   H  HCH2   0   0.255  -0.8771  -1.0669   2.0746
 C3W  H5   H  HCH2   0   0.294  -1.3853  -2.4849   1.1817
 C3W  H6   H  HCH2   0   0.313   2.3801  -1.3679  -0.9259
 C3W  H7   H  HCH2   0   0.305   2.1335   0.3453  -1.0737
 C3W  H8   H  HCR6   0   0.267  -5.3458  -1.1584  -0.9220
 C3W  H10  H  HCH3   0   0.241   0.7315  -2.9607  -0.9393
 C3W  H11  H  HCH3   0   0.273  -0.9515  -2.4959  -1.1555
 C3W  H12  H  HCH3   0   0.227   0.3073  -1.5039  -1.8562

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  deloc     1.243  0.020  1.243
 C3W  O1   C10  double    1.206  0.020  1.206
 C3W  C11  C10  single    1.558  0.020  1.558
 C3W  C11  O2   deloc     1.237  0.020  1.237
 C3W  C10  C9   single    1.512  0.020  1.512
 C3W  O    C8   double    1.224  0.020  1.224
 C3W  C9   C8   single    1.513  0.020  1.513
 C3W  C8   N    single    1.350  0.020  1.350
 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    1.453  0.020  1.453
 C3W  C1   C2   single    1.508  0.020  1.508
 C3W  C4   C5   aromatic  1.379  0.020  1.379
 C3W  C2   C7   aromatic  1.395  0.020  1.395
 C3W  C5   F    single    1.344  0.020  1.344
 C3W  C5   C6   aromatic  1.383  0.020  1.383
 C3W  C7   C6   aromatic  1.386  0.020  1.386
 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  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   118.90  3.000
 C3W  H1   C3   C2   119.84  3.000
 C3W  C4   C3   C2   121.26  3.000
 C3W  C1   C2   C7   120.47  3.000
 C3W  C7   C2   C3   118.58  3.000
 C3W  C1   C2   C3   120.95  3.000
 C3W  N    C8   O    122.61  3.000
 C3W  N    C8   C9   117.08  3.000
 C3W  O    C8   C9   120.29  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   119.19  3.000
 C3W  H3   C7   C2   119.69  3.000
 C3W  C6   C7   C2   121.12  3.000
 C3W  H5   C1   H4   106.88  3.000
 C3W  H5   C1   N    108.20  3.000
 C3W  H4   C1   N    108.67  3.000
 C3W  H5   C1   C2   109.81  3.000
 C3W  H4   C1   C2   110.29  3.000
 C3W  N    C1   C2   112.80  3.000
 C3W  F    C5   C4   119.02  3.000
 C3W  F    C5   C6   118.87  3.000
 C3W  C4   C5   C6   122.11  3.000
 C3W  H7   C9   H6   105.37  3.000
 C3W  H7   C9   C10  110.34  3.000
 C3W  H6   C9   C10  105.56  3.000
 C3W  H7   C9   C8   109.00  3.000
 C3W  H6   C9   C8   113.00  3.000
 C3W  C10  C9   C8   113.25  3.000
 C3W  C11  C10  C9   116.91  3.000
 C3W  C9   C10  O1   122.02  3.000
 C3W  C11  C10  O1   120.97  3.000
 C3W  H8   C4   C5   120.61  3.000
 C3W  H8   C4   C3   121.00  3.000
 C3W  C5   C4   C3   118.39  3.000
 C3W  O2   C11  O3   129.07  3.000
 C3W  O2   C11  C10  115.40  3.000
 C3W  O3   C11  C10  115.53  3.000
 C3W  C    N    C1   116.66  3.000
 C3W  C    N    C8   123.12  3.000
 C3W  C1   N    C8   120.10  3.000
 C3W  H12  C    H11  106.99  3.000
 C3W  H12  C    H10  108.82  3.000
 C3W  H11  C    H10  107.69  3.000
 C3W  H12  C    N    112.01  3.000
 C3W  H11  C    N    108.92  3.000
 C3W  H10  C    N    112.19  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
 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  Var_01    N    C1   C2   C3   109.35  30.0  2
 C3W  Var_02    C8   N    C1   C2   101.26  30.0  2
 C3W  Var_03    O1   C10  C9   C8    31.25  30.0  1
 C3W  Var_04    O3   C11  C10  O1   179.09  30.0  3
 C3W  Var_05    O    C8   C9   C10   39.00  30.0  3
 C3W  Var_06    H10  C    N    C8    75.86  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

