# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 15:45:00 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: N,N,N-trimethylmethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)C
#
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
 TMA  TMA  N,N,N-trimethylmethanaminium  ligand  17  5  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TMA
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
 TMA  N1   N  NT    1  -0.375  -0.0100  -0.0133   0.0055
 TMA  C1   C  CH3   0  -0.540   0.0253   1.1887   0.8833
 TMA  C2   C  CH3   0  -0.540  -0.0765  -1.2409   0.8453
 TMA  C3   C  CH3   0  -0.540  -1.2099   0.0506  -0.8735
 TMA  C4   C  CH3   0  -0.540   1.2195  -0.0516  -0.8331
 TMA  H11  H  HCH3  0   0.295   0.9049   1.1389   1.5189
 TMA  H12  H  HCH3  0   0.295   0.0681   2.0802   0.2637
 TMA  H13  H  HCH3  0   0.295  -0.8726   1.2082   1.4947
 TMA  H21  H  HCH3  0   0.295  -0.9791  -1.2102   1.4494
 TMA  H22  H  HCH3  0   0.295  -0.0965  -2.1139   0.1986
 TMA  H23  H  HCH3  0   0.295   0.7976  -1.2795   1.4893
 TMA  H31  H  HCH3  0   0.295  -1.1576   0.9485  -1.4830
 TMA  H32  H  HCH3  0   0.295  -1.2300  -0.8287  -1.5114
 TMA  H33  H  HCH3  0   0.294  -2.1026   0.0773  -0.2549
 TMA  H41  H  HCH3  0   0.295   2.0909  -0.0942  -0.1853
 TMA  H42  H  HCH3  0   0.295   1.1892  -0.9325  -1.4683
 TMA  H43  H  HCH3  0   0.295   1.2603   0.8447  -1.4460

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
 TMA  N1  C1   single  1.489  0.020  1.489
 TMA  N1  C2   single  1.489  0.020  1.489
 TMA  N1  C3   single  1.489  0.020  1.489
 TMA  N1  C4   single  1.489  0.020  1.489
 TMA  C1  H11  single  0.970  0.020  1.090
 TMA  C1  H12  single  0.970  0.020  1.090
 TMA  C1  H13  single  0.970  0.020  1.090
 TMA  C2  H21  single  0.970  0.020  1.090
 TMA  C2  H22  single  0.970  0.020  1.090
 TMA  C2  H23  single  0.970  0.020  1.090
 TMA  C3  H31  single  0.970  0.020  1.090
 TMA  C3  H32  single  0.970  0.020  1.090
 TMA  C3  H33  single  0.970  0.020  1.090
 TMA  C4  H41  single  0.970  0.020  1.090
 TMA  C4  H42  single  0.970  0.020  1.090
 TMA  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
 TMA  C4   N1  C3   109.52  3.000
 TMA  C4   N1  C2   109.47  3.000
 TMA  C3   N1  C2   109.42  3.000
 TMA  C4   N1  C1   109.47  3.000
 TMA  C3   N1  C1   109.43  3.000
 TMA  C2   N1  C1   109.52  3.000
 TMA  H13  C1  H12  109.80  3.000
 TMA  H13  C1  H11  109.93  3.000
 TMA  H12  C1  H11  109.84  3.000
 TMA  H13  C1  N1   109.07  3.000
 TMA  H12  C1  N1   109.09  3.000
 TMA  H11  C1  N1   109.09  3.000
 TMA  H23  C2  H22  109.82  3.000
 TMA  H23  C2  H21  109.86  3.000
 TMA  H22  C2  H21  109.77  3.000
 TMA  H23  C2  N1   109.13  3.000
 TMA  H22  C2  N1   109.13  3.000
 TMA  H21  C2  N1   109.11  3.000
 TMA  H33  C3  H32  109.82  3.000
 TMA  H33  C3  H31  109.80  3.000
 TMA  H32  C3  H31  109.90  3.000
 TMA  H33  C3  N1   109.09  3.000
 TMA  H32  C3  N1   109.08  3.000
 TMA  H31  C3  N1   109.14  3.000
 TMA  H43  C4  H42  109.88  3.000
 TMA  H43  C4  H41  109.79  3.000
 TMA  H42  C4  H41  109.83  3.000
 TMA  H43  C4  N1   109.12  3.000
 TMA  H42  C4  N1   109.09  3.000
 TMA  H41  C4  N1   109.12  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
 TMA  Var_01  H21  C2  N1  C1  60.37  30.0  3
 TMA  Var_02  H31  C3  N1  C1  59.91  30.0  3
 TMA  Var_03  H41  C4  N1  C1  59.81  30.0  3
 TMA  Var_04  H11  C1  N1  C2  60.32  30.0  3

