# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 05:45:36 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](N[P](O)(=O)OCCCCc1ccccc1)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
 2G4  2G4  'N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid'  ligand  46  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2G4
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
 2G4  CAJ  C  CR16  0  -0.315  -5.5691   0.8478   0.3190
 2G4  CAH  C  CR16  0  -0.240  -6.7131   0.2419  -0.1850
 2G4  CAG  C  CR16  0  -0.275  -6.7481  -1.1335  -0.3734
 2G4  CAI  C  CR16  0  -0.241  -5.6309  -1.8962  -0.0563
 2G4  CAK  C  CR16  0  -0.307  -4.4896  -1.2853   0.4449
 2G4  CAV  C  CR6   0   0.137  -4.4432   0.0939   0.6420
 2G4  CAP  C  CH2   0  -0.506  -3.1919   0.7521   1.1519
 2G4  CAM  C  CH2   0  -0.434  -2.2046   1.0622   0.0266
 2G4  CAL  C  CH2   0  -0.468  -0.9160   1.6851   0.5483
 2G4  CAN  C  CH2   0  -0.168   0.0106   2.0691  -0.5848
 2G4  OAS  O  O2    0  -0.610   1.2838   2.4490  -0.0417
 2G4  PAX  P  P     0   1.442   2.6409   2.0152  -0.7761
 2G4  OAF  O  OH1   0  -0.748   3.7004   2.5129   0.3184
 2G4  OAC  O  O     0  -0.706   2.8471   2.5391  -2.1438
 2G4  N    N  NH1   0  -0.768   2.6683   0.3620  -0.7557
 2G4  CA   C  CH1   0  -0.219   2.7192  -0.4198   0.4549
 2G4  C    C  C     0   0.555   4.1489  -0.5831   0.9527
 2G4  OXT  O  OH1   0  -0.589   4.1792  -0.9467   2.2265
 2G4  O    O  O     0  -0.429   5.1270  -0.4370   0.2683
 2G4  CB   C  CH2   0  -0.434   2.0979  -1.8051   0.2278
 2G4  CG   C  CH2   0  -0.598   0.6234  -1.6999  -0.1210
 2G4  CD   C  C     0   0.564  -0.0104  -3.0246  -0.4395
 2G4  OE2  O  O     0  -0.441   0.5596  -4.0866  -0.4424
 2G4  OE1  O  OH1   0  -0.590  -1.3016  -2.8900  -0.7240
 2G4  H1   H  HCR6  0   0.245  -5.5522   1.9215   0.4684
 2G4  H2   H  HCR6  0   0.252  -7.5787   0.8450  -0.4285
 2G4  H3   H  HCR6  0   0.252  -7.6401  -1.6077  -0.7616
 2G4  H4   H  HCR6  0   0.252  -5.6490  -2.9696  -0.1968
 2G4  H5   H  HCR6  0   0.241  -3.6209  -1.8869   0.6867
 2G4  H6   H  HCH2  0   0.242  -3.4472   1.6792   1.6722
 2G4  H7   H  HCH2  0   0.240  -2.7064   0.1022   1.8856
 2G4  H8   H  HCH2  0   0.230  -1.9707   0.1379  -0.5119
 2G4  H9   H  HCH2  0   0.235  -2.6804   1.7311  -0.6969
 2G4  H10  H  HCH2  0   0.243  -1.1446   2.5670   1.1536
 2G4  H11  H  HCH2  0   0.229  -0.4076   0.9762   1.2084
 2G4  H12  H  HCH2  0   0.226   0.1232   1.2331  -1.2818
 2G4  H13  H  HCH2  0   0.248  -0.3946   2.9118  -1.1485
 2G4  H14  H  HOH1  0   0.496   3.3519   3.0774   1.0200
 2G4  H15  H  HNH1  0   0.406   3.0727  -0.0764  -1.5719
 2G4  H16  H  HCH1  0   0.286   2.1429   0.0911   1.2322
 2G4  H17  H  HOH1  0   0.486   5.0927  -1.0995   2.5117
 2G4  H18  H  HCH2  0   0.256   2.6439  -2.3097  -0.5735
 2G4  H19  H  HCH2  0   0.268   2.2228  -2.4104   1.1262
 2G4  H20  H  HCH2  0   0.281   0.0644  -1.2529   0.7070
 2G4  H21  H  HCH2  0   0.291   0.4743  -1.0344  -0.9754
 2G4  H22  H  HOH1  0   0.481  -1.6901  -3.7539  -0.9269

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
 2G4  O    C    double    1.203  0.020  1.203
 2G4  OE2  CD   double    1.205  0.020  1.205
 2G4  CD   OE1  single    1.329  0.020  1.329
 2G4  CD   CG   single    1.503  0.020  1.503
 2G4  C    OXT  single    1.325  0.020  1.325
 2G4  C    CA   single    1.523  0.020  1.523
 2G4  CG   CB   single    1.519  0.020  1.519
 2G4  CB   CA   single    1.535  0.020  1.535
 2G4  CA   N    single    1.442  0.020  1.442
 2G4  CAP  CAM  single    1.529  0.020  1.529
 2G4  CAP  CAV  single    1.503  0.020  1.503
 2G4  CAM  CAL  single    1.523  0.020  1.523
 2G4  OAC  PAX  double    1.479  0.020  1.479
 2G4  N    PAX  single    1.654  0.020  1.654
 2G4  CAV  CAK  aromatic  1.394  0.020  1.394
 2G4  CAV  CAJ  aromatic  1.393  0.020  1.393
 2G4  CAN  CAL  single    1.513  0.020  1.513
 2G4  CAN  OAS  single    1.435  0.020  1.435
 2G4  CAK  CAI  aromatic  1.388  0.020  1.388
 2G4  PAX  OAS  single    1.603  0.020  1.603
 2G4  PAX  OAF  single    1.603  0.020  1.603
 2G4  CAJ  CAH  aromatic  1.389  0.020  1.389
 2G4  CAI  CAG  aromatic  1.389  0.020  1.389
 2G4  CAH  CAG  aromatic  1.389  0.020  1.389
 2G4  CAJ  H1   single    0.930  0.020  1.080
 2G4  CAH  H2   single    0.930  0.020  1.080
 2G4  CAG  H3   single    0.930  0.020  1.080
 2G4  CAI  H4   single    0.930  0.020  1.080
 2G4  CAK  H5   single    0.930  0.020  1.080
 2G4  CAP  H6   single    0.970  0.020  1.090
 2G4  CAP  H7   single    0.970  0.020  1.090
 2G4  CAM  H8   single    0.970  0.020  1.090
 2G4  CAM  H9   single    0.970  0.020  1.090
 2G4  CAL  H10  single    0.970  0.020  1.090
 2G4  CAL  H11  single    0.970  0.020  1.090
 2G4  CAN  H12  single    0.970  0.020  1.090
 2G4  CAN  H13  single    0.970  0.020  1.090
 2G4  OAF  H14  single    0.850  0.020  0.980
 2G4  N    H15  single    0.890  0.020  1.040
 2G4  CA   H16  single    0.970  0.020  1.090
 2G4  OXT  H17  single    0.850  0.020  0.980
 2G4  CB   H18  single    0.970  0.020  1.090
 2G4  CB   H19  single    0.970  0.020  1.090
 2G4  CG   H20  single    0.970  0.020  1.090
 2G4  CG   H21  single    0.970  0.020  1.090
 2G4  OE1  H22  single    0.850  0.020  0.980

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
 2G4  H1   CAJ  CAV  119.44  3.000
 2G4  H1   CAJ  CAH  119.65  3.000
 2G4  CAV  CAJ  CAH  120.91  3.000
 2G4  H2   CAH  CAG  120.06  3.000
 2G4  H2   CAH  CAJ  119.81  3.000
 2G4  CAG  CAH  CAJ  120.13  3.000
 2G4  H3   CAG  CAI  120.27  3.000
 2G4  H3   CAG  CAH  120.23  3.000
 2G4  CAI  CAG  CAH  119.50  3.000
 2G4  H4   CAI  CAK  119.80  3.000
 2G4  H4   CAI  CAG  120.08  3.000
 2G4  CAK  CAI  CAG  120.12  3.000
 2G4  H5   CAK  CAV  119.40  3.000
 2G4  H5   CAK  CAI  119.68  3.000
 2G4  CAV  CAK  CAI  120.92  3.000
 2G4  CAP  CAV  CAK  120.60  3.000
 2G4  CAK  CAV  CAJ  118.41  3.000
 2G4  CAP  CAV  CAJ  120.97  3.000
 2G4  H7   CAP  H6   106.76  3.000
 2G4  H7   CAP  CAM  109.13  3.000
 2G4  H6   CAP  CAM  109.21  3.000
 2G4  H7   CAP  CAV  109.69  3.000
 2G4  H6   CAP  CAV  109.78  3.000
 2G4  CAM  CAP  CAV  112.13  3.000
 2G4  H9   CAM  H8   106.49  3.000
 2G4  H9   CAM  CAL  110.14  3.000
 2G4  H8   CAM  CAL  109.44  3.000
 2G4  H9   CAM  CAP  109.27  3.000
 2G4  H8   CAM  CAP  109.19  3.000
 2G4  CAL  CAM  CAP  112.15  3.000
 2G4  H11  CAL  H10  106.60  3.000
 2G4  H11  CAL  CAN  109.37  3.000
 2G4  H10  CAL  CAN  109.74  3.000
 2G4  H11  CAL  CAM  109.56  3.000
 2G4  H10  CAL  CAM  110.03  3.000
 2G4  CAN  CAL  CAM  111.42  3.000
 2G4  H13  CAN  H12  107.40  3.000
 2G4  H13  CAN  OAS  108.68  3.000
 2G4  H12  CAN  OAS  110.60  3.000
 2G4  H13  CAN  CAL  110.81  3.000
 2G4  H12  CAN  CAL  110.25  3.000
 2G4  OAS  CAN  CAL  109.08  3.000
 2G4  PAX  OAS  CAN  120.40  3.000
 2G4  N    PAX  OAC  111.30  3.000
 2G4  N    PAX  OAF  106.92  3.000
 2G4  OAC  PAX  OAF  115.43  3.000
 2G4  OAF  PAX  OAS   99.37  3.000
 2G4  N    PAX  OAS  106.19  3.000
 2G4  OAC  PAX  OAS  116.48  3.000
 2G4  H14  OAF  PAX  116.06  3.000
 2G4  H15  N    CA   115.38  3.000
 2G4  H15  N    PAX  115.48  3.000
 2G4  CA   N    PAX  123.58  3.000
 2G4  H16  CA   CB   108.26  3.000
 2G4  H16  CA   C    108.20  3.000
 2G4  CB   CA   C    109.36  3.000
 2G4  H16  CA   N    108.94  3.000
 2G4  CB   CA   N    110.53  3.000
 2G4  C    CA   N    111.45  3.000
 2G4  O    C    OXT  124.18  3.000
 2G4  OXT  C    CA   111.42  3.000
 2G4  O    C    CA   124.37  3.000
 2G4  H17  OXT  C    110.35  3.000
 2G4  H19  CB   H18  106.89  3.000
 2G4  H19  CB   CG   109.81  3.000
 2G4  H18  CB   CG   110.40  3.000
 2G4  H19  CB   CA   109.43  3.000
 2G4  H18  CB   CA   108.84  3.000
 2G4  CG   CB   CA   111.37  3.000
 2G4  H21  CG   H20  105.84  3.000
 2G4  H21  CG   CD   108.27  3.000
 2G4  H20  CG   CD   107.75  3.000
 2G4  H21  CG   CB   110.74  3.000
 2G4  H20  CG   CB   110.51  3.000
 2G4  CD   CG   CB   113.40  3.000
 2G4  OE1  CD   OE2  123.24  3.000
 2G4  OE1  CD   CG   111.46  3.000
 2G4  OE2  CD   CG   125.30  3.000
 2G4  H22  OE1  CD   110.13  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
 2G4  CONST_01  CAI  CAK  CAV  CAJ     0.00   0.0  0
 2G4  CONST_02  CAI  CAG  CAH  CAJ     0.00   0.0  0
 2G4  CONST_03  CAK  CAV  CAJ  CAH     0.00   0.0  0
 2G4  CONST_04  CAK  CAI  CAG  CAH     0.00   0.0  0
 2G4  CONST_05  CAV  CAK  CAI  CAG     0.00   0.0  0
 2G4  CONST_06  CAV  CAJ  CAH  CAG     0.00   0.0  0
 2G4  CONST_07  CAP  CAV  CAJ  CAH   180.00   0.0  0
 2G4  CONST_08  CAP  CAV  CAK  CAI   180.00   0.0  0
 2G4  CONST_09  H5   CAK  CAV  CAJ   180.00   0.0  0
 2G4  CONST_10  H3   CAG  CAH  CAJ   180.00   0.0  0
 2G4  CONST_11  H4   CAI  CAG  CAH   180.00   0.0  0
 2G4  CONST_12  H1   CAJ  CAH  CAG   180.00   0.0  0
 2G4  CONST_13  H2   CAH  CAG  CAI   180.00   0.0  0
 2G4  CONST_14  H17  OXT  C    CA    180.00   0.0  0
 2G4  CONST_15  H22  OE1  CD   CG    180.00   0.0  0
 2G4  Var_01    CAM  CAP  CAV  CAJ   -93.44  30.0  2
 2G4  Var_02    CAL  CAM  CAP  CAV  -178.01  30.0  3
 2G4  Var_03    CAN  CAL  CAM  CAP  -176.24  30.0  3
 2G4  Var_04    OAS  CAN  CAL  CAM  -170.90  30.0  2
 2G4  Var_05    OAC  PAX  OAS  CAN    62.36  30.0  1
 2G4  Var_06    CA   N    PAX  OAS   -63.07  30.0  1
 2G4  Var_07    CD   CG   CB   CA    176.30  30.0  1
 2G4  Var_08    OE2  CD   CG   CB     -0.68  30.0  2

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
 2G4  chir_02  CA   C  CB   N    positiv
 2G4  chir_03  PAX  N  OAS  OAF  both

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
 2G4  plan-1  CAJ  0.020
 2G4  plan-1  CAH  0.020
 2G4  plan-1  CAG  0.020
 2G4  plan-1  CAI  0.020
 2G4  plan-1  CAK  0.020
 2G4  plan-1  CAV  0.020
 2G4  plan-1  CAP  0.020
 2G4  plan-1  H1   0.020
 2G4  plan-1  H2   0.020
 2G4  plan-1  H3   0.020
 2G4  plan-1  H4   0.020
 2G4  plan-1  H5   0.020
 2G4  plan-2  CA   0.020
 2G4  plan-2  C    0.020
 2G4  plan-2  OXT  0.020
 2G4  plan-2  O    0.020
 2G4  plan-2  H17  0.020
 2G4  plan-3  CG   0.020
 2G4  plan-3  CD   0.020
 2G4  plan-3  OE2  0.020
 2G4  plan-3  OE1  0.020
 2G4  plan-3  H22  0.020

