# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 20:15:35 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (trimethylarsonio)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[As+](C)(C)CC([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
 3Q7  3Q7  (trimethylarsonio)acetate  ligand  19  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3Q7
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
 3Q7  C2   C   CH3    0  -0.883  -0.8683   1.7659  -0.7271
 3Q7  O2   O   O      0  -0.582   3.1854  -0.6597  -0.5329
 3Q7  C    C   C      0   0.464   2.1084  -0.1715  -0.1719
 3Q7  O1   O   OC    -1  -0.581   1.9149   0.8610   0.5034
 3Q7  CA   C   CH2    0  -0.823   0.8319  -0.9216  -0.6029
 3Q7  AS   AS  AS     1   0.996  -0.7178   0.0128   0.0271
 3Q7  C3   C   CH3    0  -0.884  -0.8086   0.0795   1.9375
 3Q7  C1   C   CH3    0  -0.882  -2.2657  -0.9635  -0.5598
 3Q7  H1   H   HCH3   0   0.286  -0.7404   1.7037  -1.8073
 3Q7  H2   H   HCH3   0   0.282  -1.8585   2.1640  -0.5090
 3Q7  H3   H   HCH3   0   0.292  -0.1069   2.4179  -0.3086
 3Q7  H5   H   HCH2   0   0.299   0.7627  -1.0104  -1.6907
 3Q7  H6   H   HCH2   0   0.300   0.8082  -1.9402  -0.2051
 3Q7  H7   H   HCH3   0   0.282  -1.7886   0.4488   2.2366
 3Q7  H8   H   HCH3   0   0.286  -0.6689  -0.9245   2.3366
 3Q7  H9   H   HCH3   0   0.292  -0.0324   0.7344   2.3229
 3Q7  H10  H   HCH3   0   0.285  -2.2954  -0.9880  -1.6484
 3Q7  H11  H   HCH3   0   0.285  -2.2252  -1.9851  -0.1838
 3Q7  H12  H   HCH3   0   0.285  -3.1712  -0.4842  -0.1900

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
 3Q7  C2  AS   single  1.914  0.020  1.914
 3Q7  O2  C    deloc   1.236  0.020  1.236
 3Q7  C   O1   deloc   1.249  0.020  1.249
 3Q7  C   CA   single  1.542  0.020  1.542
 3Q7  CA  AS   single  1.916  0.020  1.916
 3Q7  AS  C3   single  1.914  0.020  1.914
 3Q7  AS  C1   single  1.922  0.020  1.922
 3Q7  C2  H1   single  0.970  0.020  1.090
 3Q7  C2  H2   single  0.970  0.020  1.090
 3Q7  C2  H3   single  0.970  0.020  1.090
 3Q7  CA  H5   single  0.970  0.020  1.090
 3Q7  CA  H6   single  0.970  0.020  1.090
 3Q7  C3  H7   single  0.970  0.020  1.090
 3Q7  C3  H8   single  0.970  0.020  1.090
 3Q7  C3  H9   single  0.970  0.020  1.090
 3Q7  C1  H10  single  0.970  0.020  1.090
 3Q7  C1  H11  single  0.970  0.020  1.090
 3Q7  C1  H12  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
 3Q7  H3   C2  H2   109.92  3.000
 3Q7  H3   C2  H1   109.51  3.000
 3Q7  H2   C2  H1   109.03  3.000
 3Q7  H3   C2  AS   110.05  3.000
 3Q7  H2   C2  AS   109.10  3.000
 3Q7  H1   C2  AS   109.21  3.000
 3Q7  CA   C   O1   115.16  3.000
 3Q7  CA   C   O2   116.57  3.000
 3Q7  O1   C   O2   128.27  3.000
 3Q7  H6   CA  H5   106.54  3.000
 3Q7  H6   CA  AS   108.49  3.000
 3Q7  H5   CA  AS   108.39  3.000
 3Q7  H6   CA  C    111.67  3.000
 3Q7  H5   CA  C    111.71  3.000
 3Q7  AS   CA  C    109.90  3.000
 3Q7  C1   AS  C3   106.52  3.000
 3Q7  C1   AS  CA   107.65  3.000
 3Q7  C3   AS  CA   112.56  3.000
 3Q7  C1   AS  C2   106.36  3.000
 3Q7  C3   AS  C2   110.95  3.000
 3Q7  CA   AS  C2   112.37  3.000
 3Q7  H9   C3  H8   109.51  3.000
 3Q7  H9   C3  H7   109.94  3.000
 3Q7  H8   C3  H7   109.10  3.000
 3Q7  H9   C3  AS   109.96  3.000
 3Q7  H8   C3  AS   109.12  3.000
 3Q7  H7   C3  AS   109.19  3.000
 3Q7  H12  C1  H11  109.05  3.000
 3Q7  H12  C1  H10  109.06  3.000
 3Q7  H11  C1  H10  108.96  3.000
 3Q7  H12  C1  AS   110.02  3.000
 3Q7  H11  C1  AS   109.95  3.000
 3Q7  H10  C1  AS   109.79  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
 3Q7  Var_01  C    CA  AS  C2    62.63  30.0  3
 3Q7  Var_02  AS   CA  C   O2  -178.95  30.0  3
 3Q7  Var_03  H7   C3  AS  C2    63.71  30.0  3
 3Q7  Var_04  H10  C1  AS  C2    58.59  30.0  3
 3Q7  Var_05  H1   C2  AS  CA    48.90  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
 3Q7  plan-1  O2  0.020
 3Q7  plan-1  C   0.020
 3Q7  plan-1  O1  0.020
 3Q7  plan-1  CA  0.020

