# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:40:00 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2ccc(OCCC[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
 7P1  7P1  '2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid'  ligand  45  27  .  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_7P1
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
 7P1  C01  C  CR6   0  -0.127   5.2994   1.1523   0.2536
 7P1  C02  C  C     0   0.537   5.9057   0.2612   1.2560
 7P1  O03  O  O     0  -0.358   5.4428  -0.8051   1.6115
 7P1  O04  O  OH1   0  -0.566   7.0401   0.7295   1.7623
 7P1  C05  C  CR16  0  -0.338   6.0242   2.2561  -0.2182
 7P1  C06  C  CR16  0  -0.271   5.5054   3.1206  -1.1561
 7P1  C07  C  CR16  0  -0.306   4.2270   2.8766  -1.6544
 7P1  C08  C  CR16  0  -0.306   3.4909   1.7995  -1.2159
 7P1  C09  C  CR6   0   0.236   3.9934   0.9136  -0.2453
 7P1  N10  N  NH1   0  -0.686   3.2545  -0.1586   0.1740
 7P1  C11  C  CR6   0   0.267   1.8772  -0.3156   0.0436
 7P1  C12  C  CR16  0  -0.209   1.0222   0.7606   0.2733
 7P1  C13  C  CR16  0  -0.446  -0.3523   0.6456   0.1733
 7P1  C14  C  CR6   0   0.405  -0.9253  -0.5828  -0.1481
 7P1  C15  C  CR16  0  -0.442  -0.0917  -1.6701  -0.3708
 7P1  C16  C  CR6   0  -0.082   1.2941  -1.5561  -0.2836
 7P1  C17  C  C     0   0.557   2.1283  -2.7619  -0.5041
 7P1  O18  O  O     0  -0.484   3.2569  -2.9000  -0.0925
 7P1  O19  O  OH1   0  -0.540   1.5033  -3.6988  -1.2038
 7P1  O20  O  O2    0  -0.422  -2.2493  -0.8071  -0.2526
 7P1  C21  C  CH2   0  -0.193  -3.1466   0.2422   0.0686
 7P1  C22  C  CH2   0  -0.484  -4.5548  -0.3098  -0.0171
 7P1  C23  C  CH2   0  -0.751  -5.5691   0.7702   0.3536
 7P1  P24  P  P     0   1.358  -7.2544   0.1339   0.3448
 7P1  O25  O  OH1   0  -0.712  -7.6155  -0.2179  -1.1847
 7P1  O26  O  O     0  -0.770  -7.4990  -1.0625   1.1848
 7P1  O27  O  OH1   0  -0.731  -8.0875   1.4541   0.7283
 7P1  H1   H  HOH1  0   0.474   7.3942   0.0966   2.4041
 7P1  H2   H  HCR6  0   0.235   7.0211   2.4365   0.1584
 7P1  H3   H  HCR6  0   0.255   6.0855   3.9631  -1.5060
 7P1  H4   H  HCR6  0   0.206   3.8045   3.5273  -2.4094
 7P1  H5   H  HCR6  0   0.294   2.5150   1.6216  -1.6448
 7P1  H6   H  HNH1  0   0.417   3.7638  -0.9024   0.6288
 7P1  H7   H  HCR6  0   0.326   1.4392   1.7179   0.5560
 7P1  H8   H  HCR6  0   0.274  -0.9562   1.5208   0.3700
 7P1  H9   H  HCR6  0   0.244  -0.5451  -2.6230  -0.6082
 7P1  H10  H  HOH1  0   0.507   2.0684  -4.4820  -1.2805
 7P1  H11  H  HCH2  0   0.279  -2.9513   0.6156   1.0806
 7P1  H12  H  HCH2  0   0.258  -3.0213   1.0810  -0.6259
 7P1  H13  H  HCH2  0   0.276  -4.7442  -0.6773  -1.0278
 7P1  H14  H  HCH2  0   0.255  -4.6505  -1.1578   0.6643
 7P1  H15  H  HCH2  0   0.315  -5.3669   1.1527   1.3573
 7P1  H16  H  HCH2  0   0.318  -5.5033   1.6209  -0.3302
 7P1  H17  H  HOH1  0   0.471  -7.5277   0.5117  -1.8114
 7P1  H18  H  HOH1  0   0.461  -9.0256   1.2932   0.8999

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
 7P1  C07  C06  aromatic  1.394  0.020  1.394
 7P1  C07  C08  aromatic  1.376  0.020  1.376
 7P1  C06  C05  aromatic  1.377  0.020  1.377
 7P1  C08  C09  aromatic  1.407  0.020  1.407
 7P1  C05  C01  aromatic  1.402  0.020  1.402
 7P1  C09  C01  aromatic  1.418  0.020  1.418
 7P1  C09  N10  single    1.368  0.020  1.368
 7P1  C01  C02  single    1.472  0.020  1.472
 7P1  C12  C13  aromatic  1.383  0.020  1.383
 7P1  C12  C11  aromatic  1.394  0.020  1.394
 7P1  C13  C14  aromatic  1.393  0.020  1.393
 7P1  N10  C11  single    1.392  0.020  1.392
 7P1  C11  C16  aromatic  1.409  0.020  1.409
 7P1  C02  O03  double    1.216  0.020  1.216
 7P1  C02  O04  single    1.328  0.020  1.328
 7P1  C14  O20  single    1.347  0.020  1.347
 7P1  C14  C15  aromatic  1.388  0.020  1.388
 7P1  O20  C21  single    1.417  0.020  1.417
 7P1  C21  C22  single    1.515  0.020  1.515
 7P1  C16  C15  aromatic  1.393  0.020  1.393
 7P1  C16  C17  single    1.483  0.020  1.483
 7P1  C22  C23  single    1.527  0.020  1.527
 7P1  C17  O18  double    1.209  0.020  1.209
 7P1  C17  O19  single    1.326  0.020  1.326
 7P1  O26  P24  double    1.482  0.020  1.482
 7P1  C23  P24  single    1.801  0.020  1.801
 7P1  O27  P24  single    1.607  0.020  1.607
 7P1  P24  O25  single    1.610  0.020  1.610
 7P1  O04  H1   single    0.850  0.020  0.980
 7P1  C05  H2   single    0.930  0.020  1.080
 7P1  C06  H3   single    0.930  0.020  1.080
 7P1  C07  H4   single    0.930  0.020  1.080
 7P1  C08  H5   single    0.930  0.020  1.080
 7P1  N10  H6   single    0.860  0.020  1.020
 7P1  C12  H7   single    0.930  0.020  1.080
 7P1  C13  H8   single    0.930  0.020  1.080
 7P1  C15  H9   single    0.930  0.020  1.080
 7P1  O19  H10  single    0.850  0.020  0.980
 7P1  C21  H11  single    0.970  0.020  1.090
 7P1  C21  H12  single    0.970  0.020  1.090
 7P1  C22  H13  single    0.970  0.020  1.090
 7P1  C22  H14  single    0.970  0.020  1.090
 7P1  C23  H15  single    0.970  0.020  1.090
 7P1  C23  H16  single    0.970  0.020  1.090
 7P1  O25  H17  single    0.850  0.020  0.980
 7P1  O27  H18  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
 7P1  C09  C01  C05  119.35  3.000
 7P1  C09  C01  C02  121.13  3.000
 7P1  C05  C01  C02  119.52  3.000
 7P1  O04  C02  O03  121.55  3.000
 7P1  O04  C02  C01  113.46  3.000
 7P1  O03  C02  C01  124.99  3.000
 7P1  H1   O04  C02  109.56  3.000
 7P1  H2   C05  C06  118.69  3.000
 7P1  H2   C05  C01  119.40  3.000
 7P1  C06  C05  C01  121.91  3.000
 7P1  H3   C06  C07  120.86  3.000
 7P1  H3   C06  C05  120.50  3.000
 7P1  C07  C06  C05  118.63  3.000
 7P1  H4   C07  C08  118.94  3.000
 7P1  H4   C07  C06  120.14  3.000
 7P1  C08  C07  C06  120.91  3.000
 7P1  H5   C08  C09  119.52  3.000
 7P1  H5   C08  C07  119.03  3.000
 7P1  C09  C08  C07  121.44  3.000
 7P1  N10  C09  C08  120.80  3.000
 7P1  N10  C09  C01  121.43  3.000
 7P1  C08  C09  C01  117.75  3.000
 7P1  H6   N10  C11  117.26  3.000
 7P1  H6   N10  C09  116.30  3.000
 7P1  C11  N10  C09  126.44  3.000
 7P1  C16  C11  C12  117.66  3.000
 7P1  C16  C11  N10  122.03  3.000
 7P1  C12  C11  N10  120.29  3.000
 7P1  H7   C12  C13  118.40  3.000
 7P1  H7   C12  C11  119.34  3.000
 7P1  C13  C12  C11  122.26  3.000
 7P1  H8   C13  C14  121.73  3.000
 7P1  H8   C13  C12  118.33  3.000
 7P1  C14  C13  C12  119.92  3.000
 7P1  O20  C14  C15  116.58  3.000
 7P1  C15  C14  C13  118.73  3.000
 7P1  O20  C14  C13  124.69  3.000
 7P1  H9   C15  C16  120.18  3.000
 7P1  H9   C15  C14  118.26  3.000
 7P1  C16  C15  C14  121.55  3.000
 7P1  C17  C16  C15  118.93  3.000
 7P1  C17  C16  C11  121.17  3.000
 7P1  C15  C16  C11  119.87  3.000
 7P1  O19  C17  O18  122.61  3.000
 7P1  O19  C17  C16  112.83  3.000
 7P1  O18  C17  C16  124.57  3.000
 7P1  H10  O19  C17  109.76  3.000
 7P1  C21  O20  C14  118.78  3.000
 7P1  H12  C21  H11  107.69  3.000
 7P1  H12  C21  C22  110.44  3.000
 7P1  H11  C21  C22  109.99  3.000
 7P1  H12  C21  O20  110.52  3.000
 7P1  H11  C21  O20  110.40  3.000
 7P1  C22  C21  O20  107.81  3.000
 7P1  H14  C22  H13  107.51  3.000
 7P1  H14  C22  C23  109.85  3.000
 7P1  H13  C22  C23  110.33  3.000
 7P1  H14  C22  C21  109.22  3.000
 7P1  H13  C22  C21  109.64  3.000
 7P1  C23  C22  C21  110.24  3.000
 7P1  H16  C23  H15  106.91  3.000
 7P1  H16  C23  P24  109.15  3.000
 7P1  H15  C23  P24  107.53  3.000
 7P1  H16  C23  C22  111.01  3.000
 7P1  H15  C23  C22  110.33  3.000
 7P1  P24  C23  C22  111.74  3.000
 7P1  O27  P24  O26  116.25  3.000
 7P1  O27  P24  O25  106.84  3.000
 7P1  O26  P24  O25  108.96  3.000
 7P1  O25  P24  C23  106.95  3.000
 7P1  O27  P24  C23  101.16  3.000
 7P1  O26  P24  C23  115.90  3.000
 7P1  H17  O25  P24  115.53  3.000
 7P1  H18  O27  P24  114.11  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
 7P1  CONST_01  C07  C06  C05  C01     0.00   0.0  0
 7P1  CONST_02  C07  C08  C09  C01     0.00   0.0  0
 7P1  CONST_03  C08  C07  C06  C05     0.00   0.0  0
 7P1  CONST_04  C08  C09  C01  C05     0.00   0.0  0
 7P1  CONST_05  C09  C08  C07  C06     0.00   0.0  0
 7P1  CONST_06  C09  C01  C05  C06     0.00   0.0  0
 7P1  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 7P1  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 7P1  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 7P1  CONST_10  C15  C16  C11  C12     0.00   0.0  0
 7P1  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 7P1  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 7P1  CONST_13  C06  C05  C01  C02   180.00   0.0  0
 7P1  CONST_14  C08  C09  C01  C02   180.00   0.0  0
 7P1  CONST_15  N10  C09  C01  C05   180.00   0.0  0
 7P1  CONST_16  N10  C09  C08  C07   180.00   0.0  0
 7P1  CONST_17  C13  C12  C11  N10   180.00   0.0  0
 7P1  CONST_18  C15  C16  C11  N10   180.00   0.0  0
 7P1  CONST_19  O20  C14  C13  C12   180.00   0.0  0
 7P1  CONST_20  C17  C16  C11  C12   180.00   0.0  0
 7P1  CONST_21  C17  C16  C15  C14   180.00   0.0  0
 7P1  CONST_22  O20  C14  C15  C16   180.00   0.0  0
 7P1  CONST_23  H3   C06  C05  C01   180.00   0.0  0
 7P1  CONST_24  H5   C08  C09  C01   180.00   0.0  0
 7P1  CONST_25  H4   C07  C06  C05   180.00   0.0  0
 7P1  CONST_26  H2   C05  C06  C07   180.00   0.0  0
 7P1  CONST_27  H8   C13  C12  C11   180.00   0.0  0
 7P1  CONST_28  H9   C15  C16  C11   180.00   0.0  0
 7P1  CONST_29  H7   C12  C13  C14   180.00   0.0  0
 7P1  CONST_30  H1   O04  C02  C01   180.00   0.0  0
 7P1  CONST_31  H10  O19  C17  C16   180.00   0.0  0
 7P1  Var_01    C11  N10  C09  C01   162.06  30.0  2
 7P1  Var_02    C12  C11  N10  C09   -41.16  30.0  2
 7P1  Var_03    C05  C01  C02  O03  -170.52  30.0  2
 7P1  Var_04    O18  C17  C16  C11    20.87  30.0  2
 7P1  Var_05    C22  C21  O20  C14  -175.17  30.0  3
 7P1  Var_06    C23  C22  C21  O20   178.61  30.0  3
 7P1  Var_07    P24  C23  C22  C21  -177.15  30.0  3
 7P1  Var_08    O26  P24  C23  C22    54.49  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
 7P1  plan-1  C01  0.020
 7P1  plan-1  C02  0.020
 7P1  plan-1  C05  0.020
 7P1  plan-1  C06  0.020
 7P1  plan-1  C07  0.020
 7P1  plan-1  C08  0.020
 7P1  plan-1  C09  0.020
 7P1  plan-1  N10  0.020
 7P1  plan-1  H2   0.020
 7P1  plan-1  H3   0.020
 7P1  plan-1  H4   0.020
 7P1  plan-1  H5   0.020
 7P1  plan-2  N10  0.020
 7P1  plan-2  C11  0.020
 7P1  plan-2  C12  0.020
 7P1  plan-2  C13  0.020
 7P1  plan-2  C14  0.020
 7P1  plan-2  C15  0.020
 7P1  plan-2  C16  0.020
 7P1  plan-2  C17  0.020
 7P1  plan-2  O20  0.020
 7P1  plan-2  H7   0.020
 7P1  plan-2  H8   0.020
 7P1  plan-2  H9   0.020
 7P1  plan-3  C01  0.020
 7P1  plan-3  C02  0.020
 7P1  plan-3  O03  0.020
 7P1  plan-3  O04  0.020
 7P1  plan-3  H1   0.020
 7P1  plan-4  C16  0.020
 7P1  plan-4  C17  0.020
 7P1  plan-4  O18  0.020
 7P1  plan-4  O19  0.020
 7P1  plan-4  H10  0.020

