# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 16:10:03 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: butylphosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[P](O)(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
 CCP  CCP  'butylphosphonic acid     '  ligand  19  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CCP
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
 CCP  P     P  P     0   1.370  -0.0340   0.1223  -1.2830
 CCP  O1P   O  O     0  -0.721  -0.4134   1.5409  -1.4964
 CCP  O2P   O  OH1   0  -0.747   1.0413  -0.4768  -2.3200
 CCP  O3P   O  OH1   0  -0.753  -1.3557  -0.7916  -1.4053
 CCP  C1    C  CH2   0  -0.753   0.7400  -0.2611   0.2952
 CCP  C2    C  CH2   0  -0.425  -0.1653   0.0539   1.4854
 CCP  C3    C  CH2   0  -0.413   0.5508  -0.1537   2.8147
 CCP  C4    C  CH3   0  -0.662  -0.3489   0.1271   4.0094
 CCP  HOP2  H  HOH1  0   0.492   0.8757  -0.2354  -3.2417
 CCP  HOP3  H  HOH1  0   0.488  -1.2118  -1.7427  -1.3173
 CCP  H11   H  HCH2  0   0.281   1.6591   0.3290   0.3509
 CCP  H12   H  HCH2  0   0.281   1.0386  -1.3126   0.3078
 CCP  H21   H  HCH2  0   0.230  -1.0550  -0.5806   1.4514
 CCP  H22   H  HCH2  0   0.231  -0.5165   1.0875   1.4220
 CCP  H31   H  HCH2  0   0.218   1.4295   0.4963   2.8552
 CCP  H32   H  HCH2  0   0.218   0.9256  -1.1800   2.8676
 CCP  H41   H  HCH3  0   0.230   0.1853  -0.0083   4.9503
 CCP  H42   H  HCH3  0   0.218  -0.7251   1.1516   3.9884
 CCP  H43   H  HCH3  0   0.218  -1.2124  -0.5404   4.0210

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
 CCP  P    O1P   double  1.484  0.020  1.484
 CCP  P    O2P   single  1.610  0.020  1.610
 CCP  P    O3P   single  1.612  0.020  1.612
 CCP  P    C1    single  1.799  0.020  1.799
 CCP  O2P  HOP2  single  0.850  0.020  0.980
 CCP  O3P  HOP3  single  0.850  0.020  0.980
 CCP  C1   C2    single  1.528  0.020  1.528
 CCP  C1   H11   single  0.970  0.020  1.090
 CCP  C1   H12   single  0.970  0.020  1.090
 CCP  C2   C3    single  1.524  0.020  1.524
 CCP  C2   H21   single  0.970  0.020  1.090
 CCP  C2   H22   single  0.970  0.020  1.090
 CCP  C3   C4    single  1.522  0.020  1.522
 CCP  C3   H31   single  0.970  0.020  1.090
 CCP  C3   H32   single  0.970  0.020  1.090
 CCP  C4   H41   single  0.970  0.020  1.090
 CCP  C4   H42   single  0.970  0.020  1.090
 CCP  C4   H43   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
 CCP  C1    P    O3P  107.38  3.000
 CCP  C1    P    O2P  101.44  3.000
 CCP  O3P   P    O2P  106.74  3.000
 CCP  C1    P    O1P  116.10  3.000
 CCP  O3P   P    O1P  108.75  3.000
 CCP  O2P   P    O1P  115.72  3.000
 CCP  HOP2  O2P  P    114.00  3.000
 CCP  HOP3  O3P  P    115.42  3.000
 CCP  H12   C1   H11  106.79  3.000
 CCP  H12   C1   C2   110.55  3.000
 CCP  H11   C1   C2   110.30  3.000
 CCP  H12   C1   P    109.43  3.000
 CCP  H11   C1   P    106.94  3.000
 CCP  C2    C1   P    112.61  3.000
 CCP  H22   C2   H21  106.58  3.000
 CCP  H22   C2   C3   109.28  3.000
 CCP  H21   C2   C3   109.30  3.000
 CCP  H22   C2   C1   109.87  3.000
 CCP  H21   C2   C1   109.77  3.000
 CCP  C3    C2   C1   111.89  3.000
 CCP  H32   C3   H31  106.29  3.000
 CCP  H32   C3   C4   109.75  3.000
 CCP  H31   C3   C4   109.65  3.000
 CCP  H32   C3   C2   109.33  3.000
 CCP  H31   C3   C2   109.19  3.000
 CCP  C4    C3   C2   112.45  3.000
 CCP  H43   C4   H42  107.55  3.000
 CCP  H43   C4   H41  107.61  3.000
 CCP  H42   C4   H41  107.58  3.000
 CCP  H43   C4   C3   111.29  3.000
 CCP  H42   C4   C3   111.22  3.000
 CCP  H41   C4   C3   111.40  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
 CCP  Var_01  C3   C2  C1  P    -174.69  30.0  3
 CCP  Var_02  C2   C1  P   O1P    60.71  30.0  3
 CCP  Var_03  C4   C3  C2  C1   -178.75  30.0  3
 CCP  Var_04  H41  C4  C3  C2   -178.93  30.0  3

