# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:32:15 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: N,N,N-trimethyl-2-oxoethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CC=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
 BTL  BTL  N,N,N-trimethyl-2-oxoethanaminium  ligand  19  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BTL
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
 BTL  O1   O  O     0  -0.347   2.7269   0.2372  -0.7717
 BTL  C    C  C1    0   0.178   1.6849   0.3705  -0.1922
 BTL  CA   C  CH2   0  -0.433   0.4016  -0.1361  -0.8121
 BTL  N    N  NT    1  -0.396  -0.8148   0.0030   0.0414
 BTL  C3   C  CH3   0  -0.553  -1.0696   1.4361   0.3692
 BTL  C2   C  CH3   0  -0.551  -0.6646  -0.7912   1.2943
 BTL  C1   C  CH3   0  -0.545  -1.9795  -0.5253  -0.7289
 BTL  H    H  H     0   0.226   1.6375   0.8659   0.7900
 BTL  HA1  H  HCH2  0   0.349   0.5227  -1.1919  -1.0585
 BTL  HA2  H  HCH2  0   0.351   0.2215   0.4049  -1.7433
 BTL  H31  H  HCH3  0   0.298  -0.2852   1.8193   1.0148
 BTL  H32  H  HCH3  0   0.304  -1.1026   2.0105  -0.5525
 BTL  H33  H  HCH3  0   0.306  -2.0219   1.5104   0.8862
 BTL  H21  H  HCH3  0   0.306  -1.5715  -0.6924   1.8837
 BTL  H22  H  HCH3  0   0.304  -0.5036  -1.8342   1.0357
 BTL  H23  H  HCH3  0   0.297   0.1771  -0.4209   1.8723
 BTL  H11  H  HCH3  0   0.302  -2.1155   0.0747  -1.6243
 BTL  H12  H  HCH3  0   0.302  -1.7883  -1.5596  -1.0008
 BTL  H13  H  HCH3  0   0.301  -2.8673  -0.4658  -0.1054

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
 BTL  O1  C    double  1.200  0.020  1.200
 BTL  C   CA   single  1.512  0.020  1.512
 BTL  C   H    single  0.930  0.020  1.080
 BTL  CA  N    single  1.492  0.020  1.492
 BTL  CA  HA1  single  0.970  0.020  1.090
 BTL  CA  HA2  single  0.970  0.020  1.090
 BTL  N   C3   single  1.492  0.020  1.492
 BTL  N   C2   single  1.491  0.020  1.491
 BTL  N   C1   single  1.493  0.020  1.493
 BTL  C3  H31  single  0.970  0.020  1.090
 BTL  C3  H32  single  0.970  0.020  1.090
 BTL  C3  H33  single  0.970  0.020  1.090
 BTL  C2  H21  single  0.970  0.020  1.090
 BTL  C2  H22  single  0.970  0.020  1.090
 BTL  C2  H23  single  0.970  0.020  1.090
 BTL  C1  H11  single  0.970  0.020  1.090
 BTL  C1  H12  single  0.970  0.020  1.090
 BTL  C1  H13  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
 BTL  H    C   CA   118.67  3.000
 BTL  H    C   O1   121.21  3.000
 BTL  CA   C   O1   120.12  3.000
 BTL  HA2  CA  HA1  107.77  3.000
 BTL  HA2  CA  N    107.88  3.000
 BTL  HA1  CA  N    108.05  3.000
 BTL  HA2  CA  C    108.87  3.000
 BTL  HA1  CA  C    108.82  3.000
 BTL  N    CA  C    115.21  3.000
 BTL  C1   N   C2   108.89  3.000
 BTL  C1   N   C3   108.66  3.000
 BTL  C2   N   C3   110.13  3.000
 BTL  C1   N   CA   107.93  3.000
 BTL  C2   N   CA   110.41  3.000
 BTL  C3   N   CA   110.75  3.000
 BTL  H33  C3  H32  109.94  3.000
 BTL  H33  C3  H31  109.04  3.000
 BTL  H32  C3  H31  109.85  3.000
 BTL  H33  C3  N    108.67  3.000
 BTL  H32  C3  N    109.06  3.000
 BTL  H31  C3  N    110.26  3.000
 BTL  H23  C2  H22  109.82  3.000
 BTL  H23  C2  H21  109.10  3.000
 BTL  H22  C2  H21  109.89  3.000
 BTL  H23  C2  N    110.10  3.000
 BTL  H22  C2  N    109.04  3.000
 BTL  H21  C2  N    108.87  3.000
 BTL  H13  C1  H12  109.85  3.000
 BTL  H13  C1  H11  109.90  3.000
 BTL  H12  C1  H11  109.97  3.000
 BTL  H13  C1  N    108.79  3.000
 BTL  H12  C1  N    109.19  3.000
 BTL  H11  C1  N    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
 BTL  Var_01  N    CA  C   O1   176.03  30.0  3
 BTL  Var_02  C3   N   CA  C     60.41  30.0  3
 BTL  Var_03  H31  C3  N   CA   -67.29  30.0  3
 BTL  Var_04  H21  C2  N   CA  -178.60  30.0  3
 BTL  Var_05  H11  C1  N   CA   -62.24  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
 BTL  plan-1  O1  0.020
 BTL  plan-1  C   0.020
 BTL  plan-1  CA  0.020
 BTL  plan-1  H   0.020

