# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 02:32:12 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: N-[(3-carboxyphenoxy)acetyl]-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](NC(=O)COc1cccc(c1)C(O)=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
 TQG  TQG  'N-[(3-carboxyphenoxy)acetyl]-L-glutamic acid'  ligand  35  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TQG
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
 TQG  O11   O  O      0  -0.606  14.8991  -20.0523  -15.3329
 TQG  O12   O  OC    -1  -0.627  15.2010  -18.0003  -14.5161
 TQG  C02   C  C      0   0.475  15.2910  -21.8805  -10.1844
 TQG  C04   C  CH1    0  -0.212  16.9776  -21.8223  -11.9715
 TQG  C05   C  C      0   0.414  18.4581  -21.3744  -12.0326
 TQG  C08   C  CH2    0  -0.408  16.2028  -21.3116  -13.1946
 TQG  C09   C  CH2    0  -0.592  16.2065  -19.7978  -13.3434
 TQG  C10   C  C      0   0.411  15.3522  -19.2409  -14.5004
 TQG  C13   C  CH2    0  -0.320  14.8254  -21.2295   -8.8844
 TQG  C15   C  C      0   0.400  14.6700  -18.9310   -9.4683
 TQG  C16   C  C1     0  -0.352  15.0909  -17.6269   -9.2145
 TQG  C17   C  C1     0  -0.231  14.5569  -16.5829   -9.9513
 TQG  C18   C  C1     0  -0.324  13.6079  -16.8216  -10.9380
 TQG  C19   C  C      0  -0.087  13.1875  -18.1205  -11.1969
 TQG  C20   C  C      0   0.401  12.1653  -18.4176  -12.2943
 TQG  C23   C  C1     0  -0.397  13.7219  -19.1722  -10.4545
 TQG  N03   N  NH1    0  -0.605  16.3869  -21.3642  -10.7325
 TQG  O01   O  O      0  -0.507  14.6726  -22.8429  -10.6264
 TQG  O14   O  O2     0  -0.487  15.2452  -19.8987   -8.7067
 TQG  O21   O  O      0  -0.586  11.6563  -17.4322  -12.8596
 TQG  O22   O  OC    -1  -0.587  11.9351  -19.6203  -12.5264
 TQG  H041  H  HCH1   0   0.236  16.9523  -22.9164  -11.9849
 TQG  H081  H  HCH2   0   0.209  15.1742  -21.6741  -13.1310
 TQG  H082  H  HCH2   0   0.208  16.6326  -21.7793  -14.0819
 TQG  H092  H  HCH2   0   0.218  17.2312  -19.4383  -13.4961
 TQG  H091  H  HCH2   0   0.219  15.8720  -19.3275  -12.4136
 TQG  H131  H  HCH2   0   0.252  13.7376  -21.3291   -8.8209
 TQG  H132  H  HCH2   0   0.287  15.2502  -21.7917   -8.0495
 TQG  H161  H  H      0   0.257  15.8315  -17.4402   -8.4465
 TQG  H171  H  H      0   0.247  14.8889  -15.5716   -9.7519
 TQG  H181  H  H      0   0.236  13.2004  -15.9991  -11.5096
 TQG  H231  H  H      0   0.265  13.3786  -20.1711  -10.6853
 TQG  H031  H  HNH1   0   0.386  16.8978  -20.6260  -10.2683
 TQG  O06   O  OC    -1  -0.596  18.8461  -20.5665  -11.1645
 TQG  O07   O  O      0  -0.598  19.1203  -21.8546  -12.9692

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
 TQG  O11  C10   deloc     1.248  0.020  1.248
 TQG  O12  C10   deloc     1.250  0.020  1.250
 TQG  C10  C09   single    1.542  0.020  1.542
 TQG  C09  C08   single    1.521  0.020  1.521
 TQG  C08  C04   single    1.535  0.020  1.535
 TQG  O07  C05   deloc     1.244  0.020  1.244
 TQG  C04  C05   single    1.548  0.020  1.548
 TQG  C04  N03   single    1.447  0.020  1.447
 TQG  O21  C20   deloc     1.245  0.020  1.245
 TQG  C05  O06   deloc     1.248  0.020  1.248
 TQG  C18  C17   aromatic  1.390  0.020  1.390
 TQG  C18  C19   aromatic  1.390  0.020  1.390
 TQG  O01  C02   double    1.226  0.020  1.226
 TQG  C17  C16   aromatic  1.385  0.020  1.385
 TQG  C20  C19   single    1.529  0.020  1.529
 TQG  C20  O22   deloc     1.246  0.020  1.246
 TQG  N03  C02   single    1.330  0.020  1.330
 TQG  C19  C23   aromatic  1.394  0.020  1.394
 TQG  C02  C13   single    1.527  0.020  1.527
 TQG  C16  C15   aromatic  1.394  0.020  1.394
 TQG  C23  C15   aromatic  1.389  0.020  1.389
 TQG  C15  O14   single    1.359  0.020  1.359
 TQG  C13  O14   single    1.407  0.020  1.407
 TQG  C04  H041  single    0.970  0.020  1.090
 TQG  C08  H081  single    0.970  0.020  1.090
 TQG  C08  H082  single    0.970  0.020  1.090
 TQG  C09  H092  single    0.970  0.020  1.090
 TQG  C09  H091  single    0.970  0.020  1.090
 TQG  C13  H131  single    0.970  0.020  1.090
 TQG  C13  H132  single    0.970  0.020  1.090
 TQG  C16  H161  single    0.930  0.020  1.080
 TQG  C17  H171  single    0.930  0.020  1.080
 TQG  C18  H181  single    0.930  0.020  1.080
 TQG  C23  H231  single    0.930  0.020  1.080
 TQG  N03  H031  single    0.860  0.020  1.020

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
 TQG  O01   C02  N03   124.87  3.000
 TQG  N03   C02  C13   115.90  3.000
 TQG  O01   C02  C13   119.20  3.000
 TQG  H041  C04  N03   108.51  3.000
 TQG  H041  C04  C08   108.13  3.000
 TQG  N03   C04  C08   111.77  3.000
 TQG  H041  C04  C05   108.11  3.000
 TQG  N03   C04  C05   109.43  3.000
 TQG  C08   C04  C05   110.79  3.000
 TQG  O07   C05  O06   127.47  3.000
 TQG  O06   C05  C04   117.22  3.000
 TQG  O07   C05  C04   115.30  3.000
 TQG  H082  C08  H081  106.02  3.000
 TQG  H082  C08  C09   110.24  3.000
 TQG  H081  C08  C09   109.77  3.000
 TQG  H082  C08  C04   107.84  3.000
 TQG  H081  C08  C04   108.56  3.000
 TQG  C09   C08  C04   114.06  3.000
 TQG  H091  C09  H092  105.25  3.000
 TQG  H091  C09  C10   108.24  3.000
 TQG  H092  C09  C10   107.14  3.000
 TQG  H091  C09  C08   110.11  3.000
 TQG  H092  C09  C08   110.01  3.000
 TQG  C10   C09  C08   115.55  3.000
 TQG  C09   C10  O12   115.77  3.000
 TQG  C09   C10  O11   117.84  3.000
 TQG  O12   C10  O11   126.38  3.000
 TQG  H132  C13  H131  107.17  3.000
 TQG  H132  C13  O14   105.92  3.000
 TQG  H131  C13  O14   112.05  3.000
 TQG  H132  C13  C02   108.22  3.000
 TQG  H131  C13  C02   108.29  3.000
 TQG  O14   C13  C02   114.84  3.000
 TQG  O14   C15  C23   124.27  3.000
 TQG  O14   C15  C16   115.87  3.000
 TQG  C23   C15  C16   119.86  3.000
 TQG  H161  C16  C17   120.73  3.000
 TQG  H161  C16  C15   119.79  3.000
 TQG  C17   C16  C15   119.47  3.000
 TQG  H171  C17  C18   120.03  3.000
 TQG  H171  C17  C16   119.19  3.000
 TQG  C18   C17  C16   120.77  3.000
 TQG  H181  C18  C19   119.91  3.000
 TQG  H181  C18  C17   120.13  3.000
 TQG  C19   C18  C17   119.96  3.000
 TQG  C23   C19  C20   119.48  3.000
 TQG  C23   C19  C18   119.34  3.000
 TQG  C20   C19  C18   121.18  3.000
 TQG  O22   C20  O21   127.14  3.000
 TQG  O22   C20  C19   116.40  3.000
 TQG  O21   C20  C19   116.46  3.000
 TQG  H231  C23  C19   117.49  3.000
 TQG  H231  C23  C15   121.92  3.000
 TQG  C19   C23  C15   120.58  3.000
 TQG  H031  N03  C04   114.72  3.000
 TQG  H031  N03  C02   120.73  3.000
 TQG  C04   N03  C02   124.50  3.000
 TQG  C15   O14  C13   118.46  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
 TQG  CONST_01  C18   C17  C16  C15     0.00   0.0  0
 TQG  CONST_02  C18   C19  C23  C15     0.00   0.0  0
 TQG  CONST_03  C19   C18  C17  C16     0.00   0.0  0
 TQG  CONST_04  C19   C23  C15  C16     0.00   0.0  0
 TQG  CONST_05  C23   C19  C18  C17     0.00   0.0  0
 TQG  CONST_06  C23   C15  C16  C17     0.00   0.0  0
 TQG  CONST_07  C20   C19  C23  C15   180.00   0.0  0
 TQG  CONST_08  C20   C19  C18  C17   180.00   0.0  0
 TQG  CONST_09  O14   C15  C16  C17   180.00   0.0  0
 TQG  CONST_10  O14   C15  C23  C19   180.00   0.0  0
 TQG  CONST_11  H171  C17  C16  C15   180.00   0.0  0
 TQG  CONST_12  H181  C18  C17  C16   180.00   0.0  0
 TQG  CONST_13  H231  C23  C15  C16   180.00   0.0  0
 TQG  CONST_14  H161  C16  C17  C18   180.00   0.0  0
 TQG  CONST_15  O01   C02  N03  C04     0.00   0.0  0
 TQG  CONST_16  C13   C02  N03  C04   180.00   0.0  0
 TQG  CONST_17  H031  N03  C02  C13     0.00   0.0  0
 TQG  Var_01    C16   C15  O14  C13   177.77  30.0  2
 TQG  Var_02    O21   C20  C19  C18    -5.68  30.0  3
 TQG  Var_03    H131  C13  O14  C15   -51.95  30.0  1
 TQG  Var_04    C08   C09  C10  O11   -10.58  30.0  3
 TQG  Var_05    C10   C09  C08  C04  -175.66  30.0  2
 TQG  Var_06    O14   C13  C02  N03    24.19  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
 TQG  chir_01  C04  C08  C05  N03  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
 TQG  plan-1  C15   0.020
 TQG  plan-1  C16   0.020
 TQG  plan-1  C17   0.020
 TQG  plan-1  C18   0.020
 TQG  plan-1  C19   0.020
 TQG  plan-1  C20   0.020
 TQG  plan-1  C23   0.020
 TQG  plan-1  O14   0.020
 TQG  plan-1  H161  0.020
 TQG  plan-1  H171  0.020
 TQG  plan-1  H181  0.020
 TQG  plan-1  H231  0.020
 TQG  plan-2  C02   0.020
 TQG  plan-2  C04   0.020
 TQG  plan-2  C13   0.020
 TQG  plan-2  N03   0.020
 TQG  plan-2  O01   0.020
 TQG  plan-2  H031  0.020
 TQG  plan-3  C04   0.020
 TQG  plan-3  C05   0.020
 TQG  plan-3  O06   0.020
 TQG  plan-3  O07   0.020
 TQG  plan-4  O11   0.020
 TQG  plan-4  O12   0.020
 TQG  plan-4  C09   0.020
 TQG  plan-4  C10   0.020
 TQG  plan-5  C19   0.020
 TQG  plan-5  C20   0.020
 TQG  plan-5  O21   0.020
 TQG  plan-5  O22   0.020

