# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 01:23:10 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N,N,N-trimethyl-4-oxopentan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CCC[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
 NWB  NWB  N,N,N-trimethyl-4-oxopentan-1-aminium  ligand  28  10  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NWB
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
 NWB  N1    N  NT    1  -0.386  -2.2191   0.0195   0.0344
 NWB  C2    C  CH2   0  -0.304  -0.9076  -0.7224   0.0356
 NWB  C3    C  CH2   0  -0.480   0.3328   0.1502   0.0299
 NWB  C5    C  C     0   0.397   2.8708  -0.0021   0.0349
 NWB  O7    O  O     0  -0.402   2.9209   1.2058   0.0868
 NWB  C6    C  CH3   0  -0.768   4.1026  -0.8594  -0.0456
 NWB  C10   C  CH3   0  -0.552  -2.3565   0.8592  -1.1868
 NWB  C8    C  CH3   0  -0.546  -3.3134  -0.9917   0.0422
 NWB  C14   C  CH2   0  -0.557   1.5600  -0.7501   0.0401
 NWB  C9    C  CH3   0  -0.552  -2.3514   0.8724   1.2467
 NWB  H2C1  H  HCH2  0   0.300  -0.9258  -1.3686  -0.8431
 NWB  HA2   H  HCH2  0   0.300  -0.9230  -1.3601   0.9206
 NWB  HA1   H  HCH2  0   0.266   0.3564   0.8012   0.9044
 NWB  HB2   H  HCH2  0   0.266   0.3587   0.7861  -0.8560
 NWB  H6C1  H  HCH3  0   0.261   5.0094  -0.2667   0.0516
 NWB  H6C2  H  HCH3  0   0.263   4.0866  -1.6284   0.7282
 NWB  H63   H  HCH3  0   0.268   4.1209  -1.3817  -1.0046
 NWB  H101  H  HCH3  0   0.295  -2.2209   0.2340  -2.0656
 NWB  H102  H  HCH3  0   0.298  -3.3513   1.2963  -1.2006
 NWB  H103  H  HCH3  0   0.297  -1.6178   1.6542  -1.1790
 NWB  H8C1  H  HCH3  0   0.296  -3.2278  -1.6047   0.9353
 NWB  H8C2  H  HCH3  0   0.295  -4.2709  -0.4780   0.0396
 NWB  H8C3  H  HCH3  0   0.295  -3.2288  -1.6163  -0.8426
 NWB  H141  H  HCH2  0   0.278   1.5553  -1.4311  -0.8177
 NWB  H142  H  HCH2  0   0.281   1.5565  -1.4015   0.9212
 NWB  H9C1  H  HCH3  0   0.297  -1.6138   1.6682   1.2268
 NWB  H9C2  H  HCH3  0   0.297  -3.3469   1.3080   1.2605
 NWB  H9C3  H  HCH3  0   0.295  -2.2107   0.2569   2.1314

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
 NWB  N1   C2    single  1.507  0.020  1.507
 NWB  N1   C10   single  1.488  0.020  1.488
 NWB  N1   C8    single  1.490  0.020  1.490
 NWB  N1   C9    single  1.488  0.020  1.488
 NWB  C2   C3    single  1.517  0.020  1.517
 NWB  C2   H2C1  single  0.970  0.020  1.090
 NWB  C2   HA2   single  0.970  0.020  1.090
 NWB  C3   C14   single  1.522  0.020  1.522
 NWB  C3   HA1   single  0.970  0.020  1.090
 NWB  C3   HB2   single  0.970  0.020  1.090
 NWB  C5   O7    double  1.210  0.020  1.210
 NWB  C5   C6    single  1.503  0.020  1.503
 NWB  C5   C14   single  1.509  0.020  1.509
 NWB  C6   H6C1  single  0.970  0.020  1.090
 NWB  C6   H6C2  single  0.970  0.020  1.090
 NWB  C6   H63   single  0.970  0.020  1.090
 NWB  C10  H101  single  0.970  0.020  1.090
 NWB  C10  H102  single  0.970  0.020  1.090
 NWB  C10  H103  single  0.970  0.020  1.090
 NWB  C8   H8C1  single  0.970  0.020  1.090
 NWB  C8   H8C2  single  0.970  0.020  1.090
 NWB  C8   H8C3  single  0.970  0.020  1.090
 NWB  C14  H141  single  0.970  0.020  1.090
 NWB  C14  H142  single  0.970  0.020  1.090
 NWB  C9   H9C1  single  0.970  0.020  1.090
 NWB  C9   H9C2  single  0.970  0.020  1.090
 NWB  C9   H9C3  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
 NWB  C9    N1   C8    108.62  3.000
 NWB  C9    N1   C10   109.69  3.000
 NWB  C8    N1   C10   108.62  3.000
 NWB  C9    N1   C2    111.03  3.000
 NWB  C8    N1   C2    107.76  3.000
 NWB  C10   N1   C2    111.03  3.000
 NWB  HA2   C2   H2C1  107.87  3.000
 NWB  HA2   C2   C3    110.54  3.000
 NWB  H2C1  C2   C3    110.57  3.000
 NWB  HA2   C2   N1    106.04  3.000
 NWB  H2C1  C2   N1    106.05  3.000
 NWB  C3    C2   N1    115.37  3.000
 NWB  HB2   C3   HA1   107.63  3.000
 NWB  HB2   C3   C14   109.34  3.000
 NWB  HA1   C3   C14   109.29  3.000
 NWB  HB2   C3   C2    110.97  3.000
 NWB  HA1   C3   C2    110.98  3.000
 NWB  C14   C3   C2    108.60  3.000
 NWB  C14   C5   C6    115.42  3.000
 NWB  C14   C5   O7    122.04  3.000
 NWB  C6    C5   O7    122.53  3.000
 NWB  H63   C6   H6C2  106.61  3.000
 NWB  H63   C6   H6C1  108.98  3.000
 NWB  H6C2  C6   H6C1  109.44  3.000
 NWB  H63   C6   C5    109.49  3.000
 NWB  H6C2  C6   C5    110.61  3.000
 NWB  H6C1  C6   C5    111.57  3.000
 NWB  H103  C10  H102  109.18  3.000
 NWB  H103  C10  H101  110.02  3.000
 NWB  H102  C10  H101  109.59  3.000
 NWB  H103  C10  N1    110.15  3.000
 NWB  H102  C10  N1    108.77  3.000
 NWB  H101  C10  N1    109.11  3.000
 NWB  H8C3  C8   H8C2  109.78  3.000
 NWB  H8C3  C8   H8C1  109.81  3.000
 NWB  H8C2  C8   H8C1  109.76  3.000
 NWB  H8C3  C8   N1    109.19  3.000
 NWB  H8C2  C8   N1    109.05  3.000
 NWB  H8C1  C8   N1    109.23  3.000
 NWB  H142  C14  H141  105.08  3.000
 NWB  H142  C14  C5    107.47  3.000
 NWB  H141  C14  C5    108.01  3.000
 NWB  H142  C14  C3    110.76  3.000
 NWB  H141  C14  C3    111.05  3.000
 NWB  C5    C14  C3    114.02  3.000
 NWB  H9C3  C9   H9C2  109.59  3.000
 NWB  H9C3  C9   H9C1  110.01  3.000
 NWB  H9C2  C9   H9C1  109.20  3.000
 NWB  H9C3  C9   N1    109.09  3.000
 NWB  H9C2  C9   N1    108.76  3.000
 NWB  H9C1  C9   N1    110.17  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
 NWB  Var_01  C14   C3   C2   N1  179.68  30.0  3
 NWB  Var_02  C5    C14  C3   C2  179.97  30.0  3
 NWB  Var_03  C10   N1   C2   C3   61.22  30.0  3
 NWB  Var_04  O7    C5   C14  C3    3.53  30.0  1
 NWB  Var_05  H101  C10  N1   C2   54.78  30.0  3
 NWB  Var_06  H8C1  C8   N1   C2   60.15  30.0  3
 NWB  Var_07  H9C1  C9   N1   C2   66.15  30.0  3
 NWB  Var_08  H6C1  C6   C5   O7    5.79  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
 NWB  plan-1  C5   0.020
 NWB  plan-1  O7   0.020
 NWB  plan-1  C6   0.020
 NWB  plan-1  C14  0.020

