# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:20:01 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 3,3',3''-phosphanetriyltripropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCP(CCC(O)=O)CCC(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
 TCE  TCE  '3,3',3''-phosphanetriyltripropanoic acid'  ligand  28  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TCE
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
 TCE  O16  O  O      0  -0.607   4.4070   1.4858   1.0309
 TCE  C14  C  C      0   0.414   4.4121   0.6170   0.1381
 TCE  O15  O  OC    -1  -0.633   5.4196   0.0595  -0.3472
 TCE  C5   C  CH2    0  -0.582   3.0567   0.1631  -0.4391
 TCE  C2   C  CH2    0  -0.625   1.8312   0.8873   0.0970
 TCE  P    P  P      0   0.356   0.2711   0.3507  -0.7504
 TCE  C3   C  CH2    0  -0.626   0.0522  -1.3256   0.0156
 TCE  C6   C  CH2    0  -0.581  -1.2771  -1.9823  -0.3195
 TCE  C8   C  C      0   0.417  -1.4293  -3.4450   0.1451
 TCE  O10  O  O      0  -0.607  -0.4453  -3.9988   0.6716
 TCE  O9   O  OC    -1  -0.632  -2.5501  -3.9604  -0.0533
 TCE  C1   C  CH2    0  -0.636  -0.9791   1.3695   0.1741
 TCE  C4   C  CH2    0  -0.574  -2.2801   1.5443  -0.5971
 TCE  C11  C  C      0   0.410  -3.3447   2.4330   0.0730
 TCE  O12  O  OC    -1  -0.633  -4.4761   2.4188  -0.4578
 TCE  O13  O  O      0  -0.609  -3.0045   3.1070   1.0644
 TCE  H5   H  HCH2   0   0.221   3.0992   0.2647  -1.5294
 TCE  H5A  H  HCH2   0   0.228   2.9662  -0.9141  -0.2612
 TCE  H2   H  HCH2   0   0.231   1.7377   0.7476   1.1777
 TCE  H2A  H  HCH2   0   0.235   1.9290   1.9632  -0.0700
 TCE  H3   H  HCH2   0   0.234   0.8699  -1.9525  -0.3478
 TCE  H3A  H  HCH2   0   0.230   0.1795  -1.2455   1.0998
 TCE  H6   H  HCH2   0   0.227  -2.1042  -1.4132   0.1141
 TCE  H6A  H  HCH2   0   0.223  -1.4488  -1.9526  -1.4021
 TCE  H1   H  HCH2   0   0.234  -1.1619   0.9299   1.1593
 TCE  H1A  H  HCH2   0   0.237  -0.5265   2.3477   0.3548
 TCE  H4   H  HCH2   0   0.226  -2.0606   1.9761  -1.5808
 TCE  H4A  H  HCH2   0   0.222  -2.7314   0.5721  -0.8163

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
 TCE  O16  C14  deloc   1.246  0.020  1.246
 TCE  C14  O15  deloc   1.250  0.020  1.250
 TCE  C14  C5   single  1.542  0.020  1.542
 TCE  C2   C5   single  1.521  0.020  1.521
 TCE  C5   H5   single  0.970  0.020  1.090
 TCE  C5   H5A  single  0.970  0.020  1.090
 TCE  C2   P    single  1.855  0.020  1.855
 TCE  C2   H2   single  0.970  0.020  1.090
 TCE  C2   H2A  single  0.970  0.020  1.090
 TCE  C1   P    single  1.859  0.020  1.859
 TCE  P    C3   single  1.856  0.020  1.856
 TCE  C3   C6   single  1.520  0.020  1.520
 TCE  C3   H3   single  0.970  0.020  1.090
 TCE  C3   H3A  single  0.970  0.020  1.090
 TCE  C6   C8   single  1.542  0.020  1.542
 TCE  C6   H6   single  0.970  0.020  1.090
 TCE  C6   H6A  single  0.970  0.020  1.090
 TCE  O10  C8   deloc   1.246  0.020  1.246
 TCE  C8   O9   deloc   1.249  0.020  1.249
 TCE  C4   C1   single  1.523  0.020  1.523
 TCE  C1   H1   single  0.970  0.020  1.090
 TCE  C1   H1A  single  0.970  0.020  1.090
 TCE  C11  C4   single  1.540  0.020  1.540
 TCE  C4   H4   single  0.970  0.020  1.090
 TCE  C4   H4A  single  0.970  0.020  1.090
 TCE  O13  C11  deloc   1.246  0.020  1.246
 TCE  O12  C11  deloc   1.250  0.020  1.250

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
 TCE  C5   C14  O15  115.61  3.000
 TCE  C5   C14  O16  118.04  3.000
 TCE  O15  C14  O16  126.36  3.000
 TCE  H5A  C5   H5   104.83  3.000
 TCE  H5A  C5   C2   110.14  3.000
 TCE  H5   C5   C2   109.74  3.000
 TCE  H5A  C5   C14  107.54  3.000
 TCE  H5   C5   C14  108.13  3.000
 TCE  C2   C5   C14  115.86  3.000
 TCE  H2A  C2   H2   106.52  3.000
 TCE  H2A  C2   P    106.87  3.000
 TCE  H2   C2   P    110.03  3.000
 TCE  H2A  C2   C5   110.04  3.000
 TCE  H2   C2   C5   110.88  3.000
 TCE  P    C2   C5   112.27  3.000
 TCE  C1   P    C3   102.15  3.000
 TCE  C3   P    C2    99.90  3.000
 TCE  C1   P    C2   100.36  3.000
 TCE  H3A  C3   H3   106.52  3.000
 TCE  H3A  C3   C6   110.59  3.000
 TCE  H3   C3   C6   109.47  3.000
 TCE  H3A  C3   P    109.21  3.000
 TCE  H3   C3   P    107.02  3.000
 TCE  C6   C3   P    113.72  3.000
 TCE  H6A  C6   H6   105.00  3.000
 TCE  H6A  C6   C8   107.92  3.000
 TCE  H6   C6   C8   107.42  3.000
 TCE  H6A  C6   C3   110.06  3.000
 TCE  H6   C6   C3   110.43  3.000
 TCE  C8   C6   C3   115.45  3.000
 TCE  O9   C8   O10  126.31  3.000
 TCE  O9   C8   C6   115.59  3.000
 TCE  O10  C8   C6   118.09  3.000
 TCE  H1A  C1   H1   106.26  3.000
 TCE  H1A  C1   C4   109.57  3.000
 TCE  H1   C1   C4   111.06  3.000
 TCE  H1A  C1   P    107.11  3.000
 TCE  H1   C1   P    109.88  3.000
 TCE  C4   C1   P    112.69  3.000
 TCE  H4A  C4   H4   104.65  3.000
 TCE  H4A  C4   C11  108.35  3.000
 TCE  H4   C4   C11  107.55  3.000
 TCE  H4A  C4   C1   110.61  3.000
 TCE  H4   C4   C1   109.18  3.000
 TCE  C11  C4   C1   115.88  3.000
 TCE  O13  C11  O12  126.24  3.000
 TCE  O12  C11  C4   115.75  3.000
 TCE  O13  C11  C4   118.00  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
 TCE  Var_01  C2   C5   C14  O16     3.16  30.0  3
 TCE  Var_02  P    C2   C5   C14   175.87  30.0  1
 TCE  Var_03  C1   P    C2   C5    178.20  30.0  3
 TCE  Var_04  C4   C1   P    C2    159.06  30.0  1
 TCE  Var_05  C6   C3   P    C2    171.58  30.0  3
 TCE  Var_06  C11  C4   C1   P    -177.22  30.0  1
 TCE  Var_07  C8   C6   C3   P     172.56  30.0  3
 TCE  Var_08  O10  C8   C6   C3     -4.49  30.0  3
 TCE  Var_09  O13  C11  C4   C1     11.23  30.0  2

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
 TCE  plan-1  O16  0.020
 TCE  plan-1  C14  0.020
 TCE  plan-1  O15  0.020
 TCE  plan-1  C5   0.020
 TCE  plan-2  C6   0.020
 TCE  plan-2  C8   0.020
 TCE  plan-2  O10  0.020
 TCE  plan-2  O9   0.020
 TCE  plan-3  C4   0.020
 TCE  plan-3  C11  0.020
 TCE  plan-3  O12  0.020
 TCE  plan-3  O13  0.020

