# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:26:23 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (4-ethylphenyl)carbamoylphosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(NC(=O)[P](O)(O)=O)cc1
#
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
 IS2  IS2  '(4-ethylphenyl)carbamoylphosphonic acid'  ligand  25  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IS2
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
 IS2  C1    C  CR6    0   0.107   0.0815   0.2799   3.5910
 IS2  C2    C  CR16   0  -0.298  -0.9518   0.7210   2.7715
 IS2  C3    C  CR16   0  -0.314  -0.8845   0.6496   1.3862
 IS2  C4    C  CR6    0   0.344   0.2513   0.1167   0.7709
 IS2  C5    C  CR16   0  -0.334   1.2965  -0.3288   1.5874
 IS2  C6    C  CR16   0  -0.296   1.2097  -0.2474   2.9657
 IS2  N11   N  NH1    0  -0.719   0.4175  -0.0042  -0.6051
 IS2  C12   C  C      0   0.145  -0.3967   0.3502  -1.6391
 IS2  O13   O  O      0  -0.519  -1.4911   0.8848  -1.4820
 IS2  P14   P  P      0   1.125   0.3272  -0.0838  -3.3306
 IS2  O15   O  OP    -1  -0.879  -0.6624  -1.1039  -3.8831
 IS2  O16   O  OP    -1  -0.879   0.3562   1.2516  -4.0651
 IS2  O17   O  O      0  -0.879   1.7054  -0.6530  -2.9696
 IS2  C18   C  CH2    0  -0.500  -0.0330   0.3218   5.0896
 IS2  C19   C  CH3    0  -0.652  -0.6164  -0.9694   5.6617
 IS2  H2    H  HCR6   0   0.242  -1.8444   1.1398   3.2230
 IS2  H3    H  HCR6   0   0.269  -1.7110   1.0105   0.7960
 IS2  H5    H  HCR6   0   0.259   2.1896  -0.7419   1.1325
 IS2  H6    H  HCR6   0   0.243   2.0423  -0.6004   3.5639
 IS2  H11   H  HNH1   0   0.391   1.2829  -0.4217  -0.9301
 IS2  H181  H  HCH2   0   0.235  -0.6606   1.1649   5.3880
 IS2  H182  H  HCH2   0   0.235   0.9516   0.5001   5.5291
 IS2  H191  H  HCH3   0   0.227  -0.6818  -0.9223   6.7495
 IS2  H192  H  HCH3   0   0.223  -1.6196  -1.1516   5.2739
 IS2  H193  H  HCH3   0   0.223   0.0025  -1.8290   5.4006

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
 IS2  C1   C2    aromatic  1.391  0.020  1.391
 IS2  C1   C6    aromatic  1.393  0.020  1.393
 IS2  C1   C18   single    1.504  0.020  1.504
 IS2  C2   C3    aromatic  1.389  0.020  1.389
 IS2  C2   H2    single    0.930  0.020  1.080
 IS2  C3   C4    aromatic  1.397  0.020  1.397
 IS2  C3   H3    single    0.930  0.020  1.080
 IS2  C4   C5    aromatic  1.399  0.020  1.399
 IS2  C4   N11   single    1.391  0.020  1.391
 IS2  C5   C6    aromatic  1.383  0.020  1.383
 IS2  C5   H5    single    0.930  0.020  1.080
 IS2  C6   H6    single    0.930  0.020  1.080
 IS2  N11  C12   single    1.363  0.020  1.363
 IS2  N11  H11   single    0.860  0.020  1.020
 IS2  C12  O13   double    1.228  0.020  1.228
 IS2  C12  P14   single    1.890  0.020  1.890
 IS2  P14  O15   deloc     1.525  0.020  1.525
 IS2  P14  O16   deloc     1.524  0.020  1.524
 IS2  P14  O17   deloc     1.534  0.020  1.534
 IS2  C18  C19   single    1.528  0.020  1.528
 IS2  C18  H181  single    0.970  0.020  1.090
 IS2  C18  H182  single    0.970  0.020  1.090
 IS2  C19  H191  single    0.970  0.020  1.090
 IS2  C19  H192  single    0.970  0.020  1.090
 IS2  C19  H193  single    0.970  0.020  1.090

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
 IS2  C18   C1   C6    121.29  3.000
 IS2  C18   C1   C2    121.46  3.000
 IS2  C6    C1   C2    117.21  3.000
 IS2  H2    C2   C3    118.36  3.000
 IS2  H2    C2   C1    119.26  3.000
 IS2  C3    C2   C1    122.37  3.000
 IS2  H3    C3   C4    120.66  3.000
 IS2  H3    C3   C2    119.46  3.000
 IS2  C4    C3   C2    119.88  3.000
 IS2  N11   C4   C5    117.40  3.000
 IS2  N11   C4   C3    124.45  3.000
 IS2  C5    C4   C3    118.14  3.000
 IS2  H5    C5   C6    119.48  3.000
 IS2  H5    C5   C4    119.46  3.000
 IS2  C6    C5   C4    121.05  3.000
 IS2  H6    C6   C5    118.84  3.000
 IS2  H6    C6   C1    119.83  3.000
 IS2  C5    C6   C1    121.34  3.000
 IS2  H11   N11  C12   111.94  3.000
 IS2  H11   N11  C4    117.04  3.000
 IS2  C12   N11  C4    131.02  3.000
 IS2  P14   C12  O13   123.76  3.000
 IS2  P14   C12  N11   112.98  3.000
 IS2  O13   C12  N11   123.26  3.000
 IS2  O17   P14  O16   114.92  3.000
 IS2  O17   P14  O15   114.84  3.000
 IS2  O16   P14  O15   115.08  3.000
 IS2  O17   P14  C12   102.63  3.000
 IS2  O16   P14  C12   103.72  3.000
 IS2  O15   P14  C12   103.26  3.000
 IS2  H182  C18  H181  106.36  3.000
 IS2  H182  C18  C19   109.34  3.000
 IS2  H181  C18  C19   109.30  3.000
 IS2  H182  C18  C1    109.68  3.000
 IS2  H181  C18  C1    109.72  3.000
 IS2  C19   C18  C1    112.26  3.000
 IS2  H193  C19  H192  107.76  3.000
 IS2  H193  C19  H191  107.86  3.000
 IS2  H192  C19  H191  107.85  3.000
 IS2  H193  C19  C18   111.08  3.000
 IS2  H192  C19  C18   111.05  3.000
 IS2  H191  C19  C18   111.09  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
 IS2  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 IS2  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 IS2  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 IS2  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 IS2  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 IS2  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 IS2  CONST_07  N11   C4   C3   C2   180.00   0.0  0
 IS2  CONST_08  C18   C1   C2   C3   180.00   0.0  0
 IS2  CONST_09  C18   C1   C6   C5   180.00   0.0  0
 IS2  CONST_10  N11   C4   C5   C6   180.00   0.0  0
 IS2  CONST_11  H3    C3   C2   C1   180.00   0.0  0
 IS2  CONST_12  H5    C5   C6   C1   180.00   0.0  0
 IS2  CONST_13  H6    C6   C1   C2   180.00   0.0  0
 IS2  CONST_14  H2    C2   C3   C4   180.00   0.0  0
 IS2  CONST_15  C12   N11  C4   C3     0.00   0.0  0
 IS2  CONST_16  C12   N11  C4   C5   180.00   0.0  0
 IS2  CONST_17  H11   N11  C4   C3   180.00   0.0  0
 IS2  CONST_18  O13   C12  N11  C4     0.00   0.0  0
 IS2  CONST_19  P14   C12  N11  C4   180.00   0.0  0
 IS2  Var_01    C19   C18  C1   C2    90.53  30.0  2
 IS2  Var_02    H191  C19  C18  C1   179.44  30.0  3
 IS2  Var_03    O15   P14  C12  N11  116.45  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
 IS2  plan-1  C1   0.020
 IS2  plan-1  C2   0.020
 IS2  plan-1  C3   0.020
 IS2  plan-1  C4   0.020
 IS2  plan-1  C5   0.020
 IS2  plan-1  C6   0.020
 IS2  plan-1  N11  0.020
 IS2  plan-1  C18  0.020
 IS2  plan-1  H2   0.020
 IS2  plan-1  H3   0.020
 IS2  plan-1  H5   0.020
 IS2  plan-1  H6   0.020
 IS2  plan-2  C4   0.020
 IS2  plan-2  N11  0.020
 IS2  plan-2  C12  0.020
 IS2  plan-2  O13  0.020
 IS2  plan-2  P14  0.020
 IS2  plan-2  H11  0.020

