# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:55:44 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: carboxy-N,N,N-trimethylmethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](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
 BET  BET  carboxy-N,N,N-trimethylmethanaminium  ligand  20  8  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BET
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
 BET  N    N  NT    1  -0.387  -1.0588  -0.0057   0.0090
 BET  CA   C  CH2   0  -0.440   0.1908  -0.8132  -0.0865
 BET  C    C  C     0   0.557   1.4952  -0.0450  -0.0306
 BET  O1   O  O     0  -0.412   1.6219   1.1477   0.0367
 BET  O2   O  OH1   0  -0.576   2.4886  -0.9092  -0.0762
 BET  C1   C  CH3   0  -0.550  -1.1968   0.9350  -1.1427
 BET  C2   C  CH3   0  -0.551  -1.1403   0.7372   1.3025
 BET  C3   C  CH3   0  -0.548  -2.1997  -0.9719  -0.0403
 BET  HA1  H  HCH2  0   0.352   0.1762  -1.5452   0.7226
 BET  HA2  H  HCH2  0   0.354   0.1556  -1.3681  -1.0264
 BET  HO2  H  HOH1  0   0.499   3.3436  -0.4506  -0.0578
 BET  H11  H  HCH3  0   0.306  -0.4184   1.6869  -1.1066
 BET  H12  H  HCH3  0   0.296  -1.1322   0.3670  -2.0671
 BET  H13  H  HCH3  0   0.297  -2.1709   1.4115  -1.0792
 BET  H21  H  HCH3  0   0.297  -2.1185   1.2055   1.3658
 BET  H22  H  HCH3  0   0.296  -1.0194   0.0311   2.1200
 BET  H23  H  HCH3  0   0.306  -0.3716   1.4994   1.3491
 BET  H31  H  HCH3  0   0.301  -2.1565  -1.5344  -0.9688
 BET  H32  H  HCH3  0   0.301  -2.1332  -1.6472   0.8077
 BET  H33  H  HCH3  0   0.301  -3.1294  -0.4121   0.0046

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
 BET  N   CA   single  1.491  0.020  1.491
 BET  N   C1   single  1.493  0.020  1.493
 BET  N   C2   single  1.494  0.020  1.494
 BET  N   C3   single  1.496  0.020  1.496
 BET  CA  C    single  1.515  0.020  1.515
 BET  CA  HA1  single  0.970  0.020  1.090
 BET  CA  HA2  single  0.970  0.020  1.090
 BET  C   O1   double  1.201  0.020  1.201
 BET  C   O2   single  1.317  0.020  1.317
 BET  O2  HO2  single  0.850  0.020  0.980
 BET  C1  H11  single  0.970  0.020  1.090
 BET  C1  H12  single  0.970  0.020  1.090
 BET  C1  H13  single  0.970  0.020  1.090
 BET  C2  H21  single  0.970  0.020  1.090
 BET  C2  H22  single  0.970  0.020  1.090
 BET  C2  H23  single  0.970  0.020  1.090
 BET  C3  H31  single  0.970  0.020  1.090
 BET  C3  H32  single  0.970  0.020  1.090
 BET  C3  H33  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
 BET  C3   N   C2   107.95  3.000
 BET  C3   N   C1   108.12  3.000
 BET  C2   N   C1   110.45  3.000
 BET  C3   N   CA   106.70  3.000
 BET  C2   N   CA   111.75  3.000
 BET  C1   N   CA   111.67  3.000
 BET  HA2  CA  HA1  107.27  3.000
 BET  HA2  CA  C    108.50  3.000
 BET  HA1  CA  C    108.93  3.000
 BET  HA2  CA  N    107.65  3.000
 BET  HA1  CA  N    107.73  3.000
 BET  C    CA  N    116.41  3.000
 BET  O2   C   O1   125.00  3.000
 BET  O2   C   CA   108.38  3.000
 BET  O1   C   CA   126.61  3.000
 BET  HO2  O2  C    110.72  3.000
 BET  H13  C1  H12  109.40  3.000
 BET  H13  C1  H11  109.76  3.000
 BET  H12  C1  H11  110.39  3.000
 BET  H13  C1  N    108.31  3.000
 BET  H12  C1  N    108.74  3.000
 BET  H11  C1  N    110.20  3.000
 BET  H23  C2  H22  110.23  3.000
 BET  H23  C2  H21  109.45  3.000
 BET  H22  C2  H21  109.66  3.000
 BET  H23  C2  N    110.39  3.000
 BET  H22  C2  N    108.79  3.000
 BET  H21  C2  N    108.30  3.000
 BET  H33  C3  H32  109.91  3.000
 BET  H33  C3  H31  109.64  3.000
 BET  H32  C3  H31  110.05  3.000
 BET  H33  C3  N    108.58  3.000
 BET  H32  C3  N    109.22  3.000
 BET  H31  C3  N    109.41  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
 BET  CONST_01  HO2  O2  C   CA   180.00   0.0  0
 BET  Var_01    O1   C   CA  N     -2.73  30.0  3
 BET  Var_02    C1   N   CA  C     63.18  30.0  3
 BET  Var_03    H11  C1  N   CA   -66.21  30.0  3
 BET  Var_04    H21  C2  N   CA  -173.18  30.0  3
 BET  Var_05    H31  C3  N   CA   -59.10  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
 BET  plan-1  CA   0.020
 BET  plan-1  C    0.020
 BET  plan-1  O1   0.020
 BET  plan-1  O2   0.020
 BET  plan-1  HO2  0.020

