# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 00:06:21 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: hydroxy-N,N-bis(hydroxymethyl)-N-methylmethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](CO)(CO)CO
#
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
 144  144  hydroxy-N,N-bis(hydroxymethyl)-N-methylmethanaminium  ligand  20  8  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_144
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
 144  C1   C  CH3   0  -0.537   0.0304   1.5488   0.9274
 144  N    N  NT    1  -0.401   0.0242   0.3791   0.0076
 144  C2   C  CH2   0  -0.047   0.0766  -0.8803   0.8513
 144  O2   O  OH1   0  -0.616   0.1613  -2.0013   0.0685
 144  C3   C  CH2   0  -0.051  -1.2127   0.4168  -0.8755
 144  O3   O  OH1   0  -0.684  -2.3601   0.3543  -0.1308
 144  C4   C  CH2   0  -0.065   1.2305   0.4411  -0.9299
 144  O4   O  OH1   0  -0.652   2.4101   0.4826  -0.2418
 144  H11  H  HCH3  0   0.298   0.9215   1.5202   1.5462
 144  H12  H  HCH3  0   0.319   0.0172   2.4600   0.3346
 144  H13  H  HCH3  0   0.289  -0.8498   1.5102   1.5625
 144  H21  H  HCH2  0   0.243   0.9764  -0.7894   1.4584
 144  H22  H  HCH2  0   0.280  -0.7831  -0.8517   1.5216
 144  HO2  H  HOH1  0   0.502  -0.6971  -2.4286  -0.0170
 144  H31  H  HCH2  0   0.302  -1.1606   1.3749  -1.3924
 144  H32  H  HCH2  0   0.291  -1.1111  -0.3896  -1.6027
 144  HO3  H  HOH1  0   0.497  -2.7065  -0.5437  -0.1206
 144  H41  H  HCH2  0   0.256   1.1399  -0.4097  -1.6045
 144  H42  H  HCH2  0   0.287   1.1084   1.3658  -1.4944
 144  HO4  H  HOH1  0   0.488   2.7796  -0.4019  -0.1466

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
 144  C1  N    single  1.488  0.020  1.488
 144  C1  H11  single  0.970  0.020  1.090
 144  C1  H12  single  0.970  0.020  1.090
 144  C1  H13  single  0.970  0.020  1.090
 144  N   C2   single  1.517  0.020  1.517
 144  N   C3   single  1.520  0.020  1.520
 144  N   C4   single  1.529  0.020  1.529
 144  C2  O2   single  1.370  0.020  1.370
 144  C2  H21  single  0.970  0.020  1.090
 144  C2  H22  single  0.970  0.020  1.090
 144  O2  HO2  single  0.850  0.020  0.980
 144  C3  O3   single  1.369  0.020  1.369
 144  C3  H31  single  0.970  0.020  1.090
 144  C3  H32  single  0.970  0.020  1.090
 144  O3  HO3  single  0.850  0.020  0.980
 144  C4  O4   single  1.366  0.020  1.366
 144  C4  H41  single  0.970  0.020  1.090
 144  C4  H42  single  0.970  0.020  1.090
 144  O4  HO4  single  0.850  0.020  0.980

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
 144  H13  C1  H12  109.80  3.000
 144  H13  C1  H11  109.34  3.000
 144  H12  C1  H11  110.06  3.000
 144  H13  C1  N    109.28  3.000
 144  H12  C1  N    108.77  3.000
 144  H11  C1  N    109.58  3.000
 144  C4   N   C3   106.54  3.000
 144  C4   N   C2   110.33  3.000
 144  C3   N   C2   111.83  3.000
 144  C4   N   C1   110.11  3.000
 144  C3   N   C1   110.05  3.000
 144  C2   N   C1   107.98  3.000
 144  H22  C2  H21  107.84  3.000
 144  H22  C2  O2   114.93  3.000
 144  H21  C2  O2   109.62  3.000
 144  H22  C2  N    107.03  3.000
 144  H21  C2  N    105.62  3.000
 144  O2   C2  N    111.33  3.000
 144  HO2  O2  C2   111.03  3.000
 144  H32  C3  H31  109.23  3.000
 144  H32  C3  O3   114.02  3.000
 144  H31  C3  O3   109.76  3.000
 144  H32  C3  N    107.05  3.000
 144  H31  C3  N    104.98  3.000
 144  O3   C3  N    111.39  3.000
 144  HO3  O3  C3   110.48  3.000
 144  H42  C4  H41  109.42  3.000
 144  H42  C4  O4   109.37  3.000
 144  H41  C4  O4   114.04  3.000
 144  H42  C4  N    105.28  3.000
 144  H41  C4  N    106.40  3.000
 144  O4   C4  N    111.93  3.000
 144  HO4  O4  C4   110.67  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
 144  Var_01  O2   C2  N  C1  -176.07  30.0  3
 144  Var_02  O3   C3  N  C1   -61.16  30.0  3
 144  Var_03  O4   C4  N  C1    57.56  30.0  3
 144  Var_04  H11  C1  N  C2    58.30  30.0  3

