# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 10:13:11 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (R)-(4-carbamimidoylphenyl)methylphosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[P@](O)(=O)c1ccc(cc1)C(N)=N
#
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
 4CM  4CM  '(R)-(4-carbamimidoylphenyl)methylphosphinic acid'  ligand  23  13  .  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_4CM
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
 4CM  C1    C  CR6    0   0.030  -2.0591   0.0184  -0.0949
 4CM  O1    O  OP    -1  -0.807   3.0202   1.4515   0.6038
 4CM  C2    C  CR16   0  -0.256  -1.3414  -1.1648   0.0735
 4CM  O2    O  O      0  -0.807   3.0314  -1.1505   0.9188
 4CM  C3    C  CR16   0  -0.282   0.0408  -1.1429   0.1618
 4CM  N1    N  NH2    0  -0.823  -4.1911   1.1304   0.1165
 4CM  N2    N  N      0  -0.653  -4.0968  -1.1161  -0.5849
 4CM  C4    C  CR6    0  -0.219   0.7475   0.0554   0.0693
 4CM  C5    C  CR16   0  -0.280   0.0278   1.2339  -0.1008
 4CM  C6    C  CR16   0  -0.275  -1.3579   1.2198  -0.1824
 4CM  C7    C  C      0   0.335  -3.5447  -0.0333  -0.1891
 4CM  P1    P  P      0   1.155   2.5838   0.0750   0.1511
 4CM  C8    C  CH3    0  -0.942   3.0321  -0.1347  -1.6118
 4CM  H2    H  HCR6   0   0.249  -1.8764  -2.1025   0.1479
 4CM  H3    H  HCR6   0   0.249   0.5775  -2.0713   0.3132
 4CM  HN11  H  HNH2   0   0.395  -3.7593   1.7637   0.7690
 4CM  HN12  H  HNH2   0   0.390  -5.1950   1.0945   0.1957
 4CM  HN2   H  H      0   0.322  -5.1102  -1.0360  -0.5746
 4CM  H5    H  HCR6   0   0.251   0.5522   2.1787  -0.1732
 4CM  H6    H  HCR6   0   0.252  -1.8833   2.1543  -0.3358
 4CM  H81   H  HCH3   0   0.241   4.1197  -0.1329  -1.7143
 4CM  H82   H  HCH3   0   0.238   2.6582  -1.0782  -2.0115
 4CM  H83   H  HCH3   0   0.238   2.6363   0.6761  -2.2246

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
 4CM  C1  C2    aromatic  1.394  0.020  1.394
 4CM  C1  C6    aromatic  1.394  0.020  1.394
 4CM  C1  C7    single    1.489  0.020  1.489
 4CM  O1  P1    deloc     1.513  0.020  1.513
 4CM  C2  C3    aromatic  1.385  0.020  1.385
 4CM  C2  H2    single    0.930  0.020  1.080
 4CM  O2  P1    deloc     1.514  0.020  1.514
 4CM  C3  C4    aromatic  1.394  0.020  1.394
 4CM  C3  H3    single    0.930  0.020  1.080
 4CM  N1  C7    single    1.366  0.020  1.366
 4CM  N1  HN11  single    0.890  0.020  1.040
 4CM  N1  HN12  single    0.890  0.020  1.040
 4CM  N2  C7    double    1.278  0.020  1.278
 4CM  N2  HN2   single    0.890  0.020  1.040
 4CM  C4  C5    aromatic  1.391  0.020  1.391
 4CM  C4  P1    single    1.838  0.020  1.838
 4CM  C5  C6    aromatic  1.388  0.020  1.388
 4CM  C5  H5    single    0.930  0.020  1.080
 4CM  C6  H6    single    0.930  0.020  1.080
 4CM  P1  C8    single    1.831  0.020  1.831
 4CM  C8  H81   single    0.970  0.020  1.090
 4CM  C8  H82   single    0.970  0.020  1.090
 4CM  C8  H83   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
 4CM  C7    C1  C6    121.85  3.000
 4CM  C7    C1  C2    119.45  3.000
 4CM  C6    C1  C2    118.70  3.000
 4CM  H2    C2  C3    120.17  3.000
 4CM  H2    C2  C1    119.29  3.000
 4CM  C3    C2  C1    120.53  3.000
 4CM  H3    C3  C4    119.66  3.000
 4CM  H3    C3  C2    119.34  3.000
 4CM  C4    C3  C2    121.01  3.000
 4CM  HN12  N1  HN11  113.50  3.000
 4CM  HN12  N1  C7    117.31  3.000
 4CM  HN11  N1  C7    118.56  3.000
 4CM  HN2   N2  C7    111.14  3.000
 4CM  P1    C4  C5    120.87  3.000
 4CM  P1    C4  C3    120.83  3.000
 4CM  C5    C4  C3    118.29  3.000
 4CM  H5    C5  C6    119.23  3.000
 4CM  H5    C5  C4    119.78  3.000
 4CM  C6    C5  C4    120.99  3.000
 4CM  H6    C6  C5    118.94  3.000
 4CM  H6    C6  C1    120.57  3.000
 4CM  C5    C6  C1    120.48  3.000
 4CM  N2    C7  N1    125.92  3.000
 4CM  N2    C7  C1    118.67  3.000
 4CM  N1    C7  C1    115.36  3.000
 4CM  C8    P1  C4    101.57  3.000
 4CM  C8    P1  O2    108.86  3.000
 4CM  C4    P1  O2    108.02  3.000
 4CM  C8    P1  O1    108.76  3.000
 4CM  C4    P1  O1    108.12  3.000
 4CM  O2    P1  O1    119.96  3.000
 4CM  H83   C8  H82   108.23  3.000
 4CM  H83   C8  H81   107.89  3.000
 4CM  H82   C8  H81   107.96  3.000
 4CM  H83   C8  P1    111.53  3.000
 4CM  H82   C8  P1    111.59  3.000
 4CM  H81   C8  P1    109.50  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
 4CM  CONST_01  C4    C3  C2  C1     0.00   0.0  0
 4CM  CONST_02  C4    C5  C6  C1     0.00   0.0  0
 4CM  CONST_03  C5    C6  C1  C2     0.00   0.0  0
 4CM  CONST_04  C5    C4  C3  C2     0.00   0.0  0
 4CM  CONST_05  C6    C1  C2  C3     0.00   0.0  0
 4CM  CONST_06  C6    C5  C4  C3     0.00   0.0  0
 4CM  CONST_07  P1    C4  C3  C2   180.00   0.0  0
 4CM  CONST_08  C7    C1  C2  C3   180.00   0.0  0
 4CM  CONST_09  C7    C1  C6  C5   180.00   0.0  0
 4CM  CONST_10  P1    C4  C5  C6   180.00   0.0  0
 4CM  CONST_11  H3    C3  C2  C1   180.00   0.0  0
 4CM  CONST_12  H5    C5  C6  C1   180.00   0.0  0
 4CM  CONST_13  H6    C6  C1  C2   180.00   0.0  0
 4CM  CONST_14  H2    C2  C3  C4   180.00   0.0  0
 4CM  CONST_16  HN12  N1  C7  C1   180.00   0.0  0
 4CM  CONST_17  HN2   N2  C7  C1   180.00   0.0  0
 4CM  Var_01    C3    C4  P1  O1  -156.55  30.0  2
 4CM  Var_02    N1    C7  C1  C2   157.92  30.0  2
 4CM  Var_03    H81   C8  P1  C4   179.54  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
 4CM  plan-1  C1    0.020
 4CM  plan-1  C2    0.020
 4CM  plan-1  C3    0.020
 4CM  plan-1  C4    0.020
 4CM  plan-1  C5    0.020
 4CM  plan-1  C6    0.020
 4CM  plan-1  C7    0.020
 4CM  plan-1  P1    0.020
 4CM  plan-1  H2    0.020
 4CM  plan-1  H3    0.020
 4CM  plan-1  H5    0.020
 4CM  plan-1  H6    0.020
 4CM  plan-2  C1    0.020
 4CM  plan-2  N1    0.020
 4CM  plan-2  N2    0.020
 4CM  plan-2  C7    0.020
 4CM  plan-2  HN11  0.020
 4CM  plan-2  HN12  0.020
 4CM  plan-2  HN2   0.020

