# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 00:31:25 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(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
 7P2  7P2  '2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid'  ligand  48  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7P2
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
 7P2  C01  C  CR6   0  -0.185  -5.5964   1.4129  -0.1236
 7P2  C02  C  C     0   0.557  -6.3593   0.5987  -1.0844
 7P2  O03  O  OH1   0  -0.594  -7.4686   1.1869  -1.5135
 7P2  O04  O  O     0  -0.464  -6.0360  -0.5082  -1.4691
 7P2  C05  C  CR16  0  -0.261  -6.1654   2.5847   0.3945
 7P2  C06  C  CR16  0  -0.274  -5.4974   3.3782   1.3008
 7P2  C07  C  CR16  0  -0.236  -4.2266   2.9893   1.7196
 7P2  C08  C  CR16  0  -0.327  -3.6402   1.8423   1.2326
 7P2  C09  C  CR6   0   0.370  -4.2955   1.0280   0.2918
 7P2  N10  N  NH1   0  -0.799  -3.7081  -0.1146  -0.1791
 7P2  C11  C  CR6   0   0.306  -2.3520  -0.4258  -0.1326
 7P2  C12  C  CR16  0  -0.286  -1.3961   0.5524  -0.4011
 7P2  C13  C  CR16  0  -0.365  -0.0394   0.2855  -0.3735
 7P2  C14  C  CR6   0   0.404   0.4099  -1.0026  -0.0916
 7P2  C15  C  CR16  0  -0.375  -0.5263  -1.9952   0.1637
 7P2  C16  C  CR6   0  -0.122  -1.8937  -1.7276   0.1523
 7P2  C17  C  C     0   0.536  -2.8434  -2.8327   0.4254
 7P2  O18  O  O     0  -0.441  -4.0023  -2.8440   0.0796
 7P2  O19  O  OH1   0  -0.590  -2.2882  -3.8325   1.0964
 7P2  C20  C  CH2   0  -0.174   2.7058  -0.3765  -0.1920
 7P2  C21  C  CH2   0  -0.449   4.0541  -1.0429  -0.0152
 7P2  C22  C  CH2   0  -0.445   5.1874  -0.0280  -0.1041
 7P2  C23  C  CH2   0  -0.756   6.5489  -0.6986   0.0708
 7P2  P24  P  P     0   1.373   7.8992   0.4896   0.0039
 7P2  O25  O  O     0  -0.720   7.8223   1.6170   0.9648
 7P2  O26  O  OH1   0  -0.746   9.1787  -0.4741   0.1506
 7P2  O27  O  OH1   0  -0.753   7.9346   1.0828  -1.4941
 7P2  O28  O  O2    0  -0.478   1.7040  -1.3722  -0.0547
 7P2  H1   H  HOH1  0   0.487  -7.9341   0.5964  -2.1240
 7P2  H2   H  HCR6  0   0.269  -7.1581   2.8750   0.0814
 7P2  H3   H  HCR6  0   0.258  -5.9576   4.2771   1.6865
 7P2  H4   H  HCR6  0   0.266  -3.6899   3.5825   2.4488
 7P2  H5   H  HCR6  0   0.283  -2.6655   1.5566   1.6024
 7P2  H6   H  HNH1  0   0.424  -4.3266  -0.7886  -0.6070
 7P2  H7   H  HCR6  0   0.290  -1.7191   1.5532  -0.6544
 7P2  H8   H  HCR6  0   0.291   0.6481   1.0907  -0.5934
 7P2  H9   H  HCR6  0   0.276  -0.1685  -2.9945   0.3722
 7P2  H10  H  HOH1  0   0.489  -2.9325  -4.5465   1.2146
 7P2  H11  H  HCH2  0   0.225   2.5656   0.4085   0.5607
 7P2  H12  H  HCH2  0   0.225   2.6449   0.0977  -1.1786
 7P2  H13  H  HCH2  0   0.237   4.0879  -1.5456   0.9553
 7P2  H14  H  HCH2  0   0.238   4.1861  -1.8107  -0.7822
 7P2  H15  H  HCH2  0   0.240   5.1477   0.4858  -1.0681
 7P2  H16  H  HCH2  0   0.242   5.0543   0.7368   0.6646
 7P2  H17  H  HCH2  0   0.286   6.5989  -1.2056   1.0382
 7P2  H18  H  HCH2  0   0.284   6.7036  -1.4625  -0.6955
 7P2  H19  H  HOH1  0   0.493  10.0212  -0.0034   0.2151
 7P2  H20  H  HOH1  0   0.489   8.0361   0.4271  -2.1963

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
 7P2  C07  C06  aromatic  1.393  0.020  1.393
 7P2  C07  C08  aromatic  1.377  0.020  1.377
 7P2  C06  C05  aromatic  1.377  0.020  1.377
 7P2  C08  C09  aromatic  1.406  0.020  1.406
 7P2  C13  C12  aromatic  1.383  0.020  1.383
 7P2  C13  C14  aromatic  1.393  0.020  1.393
 7P2  C05  C01  aromatic  1.402  0.020  1.402
 7P2  C12  C11  aromatic  1.394  0.020  1.394
 7P2  C09  C01  aromatic  1.419  0.020  1.419
 7P2  C09  N10  single    1.368  0.020  1.368
 7P2  O28  C14  single    1.346  0.020  1.346
 7P2  O28  C20  single    1.419  0.020  1.419
 7P2  C14  C15  aromatic  1.388  0.020  1.388
 7P2  C01  C02  single    1.473  0.020  1.473
 7P2  C11  N10  single    1.392  0.020  1.392
 7P2  C11  C16  aromatic  1.409  0.020  1.409
 7P2  C21  C20  single    1.514  0.020  1.514
 7P2  C21  C22  single    1.524  0.020  1.524
 7P2  C15  C16  aromatic  1.393  0.020  1.393
 7P2  C16  C17  single    1.482  0.020  1.482
 7P2  C22  C23  single    1.528  0.020  1.528
 7P2  C02  O04  double    1.216  0.020  1.216
 7P2  C02  O03  single    1.327  0.020  1.327
 7P2  C17  O18  double    1.209  0.020  1.209
 7P2  C17  O19  single    1.326  0.020  1.326
 7P2  C23  P24  single    1.800  0.020  1.800
 7P2  O25  P24  double    1.483  0.020  1.483
 7P2  O27  P24  single    1.612  0.020  1.612
 7P2  P24  O26  single    1.609  0.020  1.609
 7P2  O03  H1   single    0.850  0.020  0.980
 7P2  C05  H2   single    0.930  0.020  1.080
 7P2  C06  H3   single    0.930  0.020  1.080
 7P2  C07  H4   single    0.930  0.020  1.080
 7P2  C08  H5   single    0.930  0.020  1.080
 7P2  N10  H6   single    0.860  0.020  1.020
 7P2  C12  H7   single    0.930  0.020  1.080
 7P2  C13  H8   single    0.930  0.020  1.080
 7P2  C15  H9   single    0.930  0.020  1.080
 7P2  O19  H10  single    0.850  0.020  0.980
 7P2  C20  H11  single    0.970  0.020  1.090
 7P2  C20  H12  single    0.970  0.020  1.090
 7P2  C21  H13  single    0.970  0.020  1.090
 7P2  C21  H14  single    0.970  0.020  1.090
 7P2  C22  H15  single    0.970  0.020  1.090
 7P2  C22  H16  single    0.970  0.020  1.090
 7P2  C23  H17  single    0.970  0.020  1.090
 7P2  C23  H18  single    0.970  0.020  1.090
 7P2  O26  H19  single    0.850  0.020  0.980
 7P2  O27  H20  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
 7P2  C09  C01  C05  119.39  3.000
 7P2  C09  C01  C02  121.07  3.000
 7P2  C05  C01  C02  119.54  3.000
 7P2  O04  C02  O03  121.58  3.000
 7P2  O03  C02  C01  113.52  3.000
 7P2  O04  C02  C01  124.90  3.000
 7P2  H1   O03  C02  109.59  3.000
 7P2  H2   C05  C06  118.78  3.000
 7P2  H2   C05  C01  119.36  3.000
 7P2  C06  C05  C01  121.86  3.000
 7P2  H3   C06  C07  120.87  3.000
 7P2  H3   C06  C05  120.49  3.000
 7P2  C07  C06  C05  118.64  3.000
 7P2  H4   C07  C08  118.91  3.000
 7P2  H4   C07  C06  120.12  3.000
 7P2  C08  C07  C06  120.97  3.000
 7P2  H5   C08  C09  119.74  3.000
 7P2  H5   C08  C07  118.89  3.000
 7P2  C09  C08  C07  121.36  3.000
 7P2  N10  C09  C08  120.91  3.000
 7P2  N10  C09  C01  121.29  3.000
 7P2  C08  C09  C01  117.77  3.000
 7P2  H6   N10  C11  117.48  3.000
 7P2  H6   N10  C09  116.12  3.000
 7P2  C11  N10  C09  126.40  3.000
 7P2  C16  C11  C12  117.66  3.000
 7P2  C16  C11  N10  122.01  3.000
 7P2  C12  C11  N10  120.31  3.000
 7P2  H7   C12  C13  118.43  3.000
 7P2  H7   C12  C11  119.32  3.000
 7P2  C13  C12  C11  122.24  3.000
 7P2  H8   C13  C14  121.65  3.000
 7P2  H8   C13  C12  118.42  3.000
 7P2  C14  C13  C12  119.93  3.000
 7P2  O28  C14  C15  116.55  3.000
 7P2  C15  C14  C13  118.74  3.000
 7P2  O28  C14  C13  124.71  3.000
 7P2  H9   C15  C16  120.24  3.000
 7P2  H9   C15  C14  118.22  3.000
 7P2  C16  C15  C14  121.54  3.000
 7P2  C17  C16  C15  118.95  3.000
 7P2  C17  C16  C11  121.16  3.000
 7P2  C15  C16  C11  119.88  3.000
 7P2  O19  C17  O18  122.61  3.000
 7P2  O19  C17  C16  112.77  3.000
 7P2  O18  C17  C16  124.62  3.000
 7P2  H10  O19  C17  109.81  3.000
 7P2  H12  C20  H11  107.51  3.000
 7P2  H12  C20  O28  110.57  3.000
 7P2  H11  C20  O28  110.22  3.000
 7P2  H12  C20  C21  110.17  3.000
 7P2  H11  C20  C21  110.41  3.000
 7P2  O28  C20  C21  107.97  3.000
 7P2  H14  C21  H13  107.22  3.000
 7P2  H14  C21  C22  109.69  3.000
 7P2  H13  C21  C22  109.57  3.000
 7P2  H14  C21  C20  109.55  3.000
 7P2  H13  C21  C20  109.47  3.000
 7P2  C22  C21  C20  111.24  3.000
 7P2  H16  C22  H15  106.68  3.000
 7P2  H16  C22  C23  109.59  3.000
 7P2  H15  C22  C23  109.86  3.000
 7P2  H16  C22  C21  109.55  3.000
 7P2  H15  C22  C21  109.72  3.000
 7P2  C23  C22  C21  111.33  3.000
 7P2  H18  C23  H17  106.85  3.000
 7P2  H18  C23  P24  109.22  3.000
 7P2  H17  C23  P24  107.74  3.000
 7P2  H18  C23  C22  110.65  3.000
 7P2  H17  C23  C22  110.22  3.000
 7P2  P24  C23  C22  112.00  3.000
 7P2  O27  P24  O26  106.73  3.000
 7P2  O26  P24  O25  115.95  3.000
 7P2  O27  P24  O25  108.88  3.000
 7P2  O26  P24  C23  101.41  3.000
 7P2  O27  P24  C23  107.10  3.000
 7P2  O25  P24  C23  116.02  3.000
 7P2  H19  O26  P24  114.04  3.000
 7P2  H20  O27  P24  115.35  3.000
 7P2  C20  O28  C14  118.90  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
 7P2  CONST_01  C07  C06  C05  C01     0.00   0.0  0
 7P2  CONST_02  C07  C08  C09  C01     0.00   0.0  0
 7P2  CONST_03  C08  C07  C06  C05     0.00   0.0  0
 7P2  CONST_04  C08  C09  C01  C05     0.00   0.0  0
 7P2  CONST_05  C09  C08  C07  C06     0.00   0.0  0
 7P2  CONST_06  C09  C01  C05  C06     0.00   0.0  0
 7P2  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 7P2  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 7P2  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 7P2  CONST_10  C15  C16  C11  C12     0.00   0.0  0
 7P2  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 7P2  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 7P2  CONST_13  C06  C05  C01  C02   180.00   0.0  0
 7P2  CONST_14  C08  C09  C01  C02   180.00   0.0  0
 7P2  CONST_15  N10  C09  C01  C05   180.00   0.0  0
 7P2  CONST_16  N10  C09  C08  C07   180.00   0.0  0
 7P2  CONST_17  C13  C12  C11  N10   180.00   0.0  0
 7P2  CONST_18  C15  C16  C11  N10   180.00   0.0  0
 7P2  CONST_19  O28  C14  C13  C12   180.00   0.0  0
 7P2  CONST_20  C17  C16  C11  C12   180.00   0.0  0
 7P2  CONST_21  C17  C16  C15  C14   180.00   0.0  0
 7P2  CONST_22  O28  C14  C15  C16   180.00   0.0  0
 7P2  CONST_23  H3   C06  C05  C01   180.00   0.0  0
 7P2  CONST_24  H5   C08  C09  C01   180.00   0.0  0
 7P2  CONST_25  H4   C07  C06  C05   180.00   0.0  0
 7P2  CONST_26  H2   C05  C06  C07   180.00   0.0  0
 7P2  CONST_27  H8   C13  C12  C11   180.00   0.0  0
 7P2  CONST_28  H9   C15  C16  C11   180.00   0.0  0
 7P2  CONST_29  H7   C12  C13  C14   180.00   0.0  0
 7P2  CONST_30  H1   O03  C02  C01   180.00   0.0  0
 7P2  CONST_31  H10  O19  C17  C16   180.00   0.0  0
 7P2  Var_01    C11  N10  C09  C01   162.33  30.0  2
 7P2  Var_02    C12  C11  N10  C09   -40.95  30.0  3
 7P2  Var_03    C05  C01  C02  O03     9.36  30.0  2
 7P2  Var_04    O18  C17  C16  C11    21.57  30.0  2
 7P2  Var_05    C21  C20  O28  C14   175.98  30.0  3
 7P2  Var_06    C23  C22  C21  C20  -179.87  30.0  3
 7P2  Var_07    P24  C23  C22  C21  -178.78  30.0  3
 7P2  Var_08    O28  C20  C21  C22  -178.16  30.0  3
 7P2  Var_09    O25  P24  C23  C22    55.66  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
 7P2  plan-1  C01  0.020
 7P2  plan-1  C02  0.020
 7P2  plan-1  C05  0.020
 7P2  plan-1  C06  0.020
 7P2  plan-1  C07  0.020
 7P2  plan-1  C08  0.020
 7P2  plan-1  C09  0.020
 7P2  plan-1  N10  0.020
 7P2  plan-1  H2   0.020
 7P2  plan-1  H3   0.020
 7P2  plan-1  H4   0.020
 7P2  plan-1  H5   0.020
 7P2  plan-2  N10  0.020
 7P2  plan-2  C11  0.020
 7P2  plan-2  C12  0.020
 7P2  plan-2  C13  0.020
 7P2  plan-2  C14  0.020
 7P2  plan-2  C15  0.020
 7P2  plan-2  C16  0.020
 7P2  plan-2  C17  0.020
 7P2  plan-2  O28  0.020
 7P2  plan-2  H7   0.020
 7P2  plan-2  H8   0.020
 7P2  plan-2  H9   0.020
 7P2  plan-3  C01  0.020
 7P2  plan-3  C02  0.020
 7P2  plan-3  O03  0.020
 7P2  plan-3  O04  0.020
 7P2  plan-3  H1   0.020
 7P2  plan-4  C16  0.020
 7P2  plan-4  C17  0.020
 7P2  plan-4  O18  0.020
 7P2  plan-4  O19  0.020
 7P2  plan-4  H10  0.020

