# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:17:05 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4,4-dihydroxy-N,N,N-trimethylpentan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(O)(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
 NWA  NWA  4,4-dihydroxy-N,N,N-trimethylpentan-1-aminium  ligand  31  11  .  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_NWA
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
 NWA  N1    N  NT    1  -0.386  -2.5921   0.0024   0.0350
 NWA  C2    C  CH2   0  -0.298  -1.2892  -0.2802  -0.6681
 NWA  C3    C  CH2   0  -0.480  -0.0376  -0.0180   0.1480
 NWA  C5    C  CT    0   0.458   2.5208  -0.0003  -0.0436
 NWA  O7    O  OH1   0  -0.667   2.6325  -0.7771   1.1208
 NWA  O8    O  OH1   0  -0.671   3.4898  -0.3747  -0.9903
 NWA  C6    C  CH3   0  -0.704   2.7148   1.4484   0.3827
 NWA  C8    C  CH3   0  -0.550  -2.7503   1.4618   0.2800
 NWA  C9    C  CH3   0  -0.544  -3.6966  -0.4544  -0.8551
 NWA  C10   C  CH3   0  -0.552  -2.6796  -0.7300   1.3280
 NWA  C4    C  CH2   0  -0.493   1.1791  -0.2262  -0.7476
 NWA  H2C1  H  HCH2  0   0.296  -1.3003   0.3348  -1.5685
 NWA  H2C2  H  HCH2  0   0.299  -1.3283  -1.3261  -0.9739
 NWA  H3C1  H  HCH2  0   0.259   0.0097  -0.6991   0.9985
 NWA  H3C2  H  HCH2  0   0.258  -0.0400   0.9988   0.5442
 NWA  H7    H  HOH1  0   0.448   2.4541  -1.6989   0.8988
 NWA  H8    H  HOH1  0   0.449   4.3607  -0.1191  -0.6639
 NWA  H6C1  H  HCH3  0   0.237   2.6181   2.1104  -0.4773
 NWA  H6C2  H  HCH3  0   0.238   1.9861   1.7576   1.1308
 NWA  H6C3  H  HCH3  0   0.244   3.7083   1.5940   0.8129
 NWA  H8C1  H  HCH3  0   0.294  -2.6600   1.9943  -0.6631
 NWA  H8C2  H  HCH3  0   0.297  -3.7324   1.6410   0.7091
 NWA  H8C3  H  HCH3  0   0.295  -1.9884   1.8061   0.9718
 NWA  H9C1  H  HCH3  0   0.295  -3.6196  -1.5286  -0.9987
 NWA  H9C2  H  HCH3  0   0.294  -4.6498  -0.2114  -0.3939
 NWA  H9C3  H  HCH3  0   0.294  -3.6153   0.0515  -1.8134
 NWA  H101  H  HCH3  0   0.297  -1.9690  -0.3144   2.0354
 NWA  H102  H  HCH3  0   0.298  -3.6845  -0.6171   1.7252
 NWA  H103  H  HCH3  0   0.296  -2.4644  -1.7820   1.1598
 NWA  H4C1  H  HCH2  0   0.247   1.1235   0.4481  -1.6066
 NWA  H4C2  H  HCH2  0   0.251   1.1633  -1.2458  -1.1493

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
 NWA  N1   C2    single  1.507  0.020  1.507
 NWA  N1   C8    single  1.488  0.020  1.488
 NWA  N1   C9    single  1.490  0.020  1.490
 NWA  N1   C10   single  1.489  0.020  1.489
 NWA  C2   C3    single  1.517  0.020  1.517
 NWA  C2   H2C1  single  0.970  0.020  1.090
 NWA  C2   H2C2  single  0.970  0.020  1.090
 NWA  C3   C4    single  1.525  0.020  1.525
 NWA  C3   H3C1  single  0.970  0.020  1.090
 NWA  C3   H3C2  single  0.970  0.020  1.090
 NWA  C5   O7    single  1.404  0.020  1.404
 NWA  C5   O8    single  1.406  0.020  1.406
 NWA  C5   C6    single  1.523  0.020  1.523
 NWA  C5   C4    single  1.532  0.020  1.532
 NWA  O7   H7    single  0.850  0.020  0.980
 NWA  O8   H8    single  0.850  0.020  0.980
 NWA  C6   H6C1  single  0.970  0.020  1.090
 NWA  C6   H6C2  single  0.970  0.020  1.090
 NWA  C6   H6C3  single  0.970  0.020  1.090
 NWA  C8   H8C1  single  0.970  0.020  1.090
 NWA  C8   H8C2  single  0.970  0.020  1.090
 NWA  C8   H8C3  single  0.970  0.020  1.090
 NWA  C9   H9C1  single  0.970  0.020  1.090
 NWA  C9   H9C2  single  0.970  0.020  1.090
 NWA  C9   H9C3  single  0.970  0.020  1.090
 NWA  C10  H101  single  0.970  0.020  1.090
 NWA  C10  H102  single  0.970  0.020  1.090
 NWA  C10  H103  single  0.970  0.020  1.090
 NWA  C4   H4C1  single  0.970  0.020  1.090
 NWA  C4   H4C2  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
 NWA  C10   N1   C9    108.93  3.000
 NWA  C10   N1   C8    109.47  3.000
 NWA  C9    N1   C8    108.67  3.000
 NWA  C10   N1   C2    111.33  3.000
 NWA  C9    N1   C2    107.73  3.000
 NWA  C8    N1   C2    110.64  3.000
 NWA  H2C2  C2   H2C1  108.00  3.000
 NWA  H2C2  C2   C3    110.26  3.000
 NWA  H2C1  C2   C3    110.80  3.000
 NWA  H2C2  C2   N1    106.24  3.000
 NWA  H2C1  C2   N1    105.70  3.000
 NWA  C3    C2   N1    115.45  3.000
 NWA  H3C2  C3   H3C1  107.39  3.000
 NWA  H3C2  C3   C4    110.01  3.000
 NWA  H3C1  C3   C4    109.76  3.000
 NWA  H3C2  C3   C2    110.77  3.000
 NWA  H3C1  C3   C2    110.32  3.000
 NWA  C4    C3   C2    108.58  3.000
 NWA  C4    C5   C6    112.37  3.000
 NWA  C4    C5   O8    104.77  3.000
 NWA  C6    C5   O8    110.74  3.000
 NWA  C4    C5   O7    111.67  3.000
 NWA  C6    C5   O7    106.51  3.000
 NWA  O8    C5   O7    110.87  3.000
 NWA  H7    O7   C5    108.85  3.000
 NWA  H8    O8   C5    108.90  3.000
 NWA  H6C3  C6   H6C2  107.47  3.000
 NWA  H6C3  C6   H6C1  108.10  3.000
 NWA  H6C2  C6   H6C1  108.07  3.000
 NWA  H6C3  C6   C5    110.67  3.000
 NWA  H6C2  C6   C5    112.15  3.000
 NWA  H6C1  C6   C5    110.23  3.000
 NWA  H8C3  C8   H8C2  109.30  3.000
 NWA  H8C3  C8   H8C1  109.84  3.000
 NWA  H8C2  C8   H8C1  109.69  3.000
 NWA  H8C3  C8   N1    109.96  3.000
 NWA  H8C2  C8   N1    108.83  3.000
 NWA  H8C1  C8   N1    109.20  3.000
 NWA  H9C3  C9   H9C2  109.62  3.000
 NWA  H9C3  C9   H9C1  109.78  3.000
 NWA  H9C2  C9   H9C1  109.84  3.000
 NWA  H9C3  C9   N1    109.19  3.000
 NWA  H9C2  C9   N1    109.16  3.000
 NWA  H9C1  C9   N1    109.24  3.000
 NWA  H103  C10  H102  109.89  3.000
 NWA  H103  C10  H101  109.99  3.000
 NWA  H102  C10  H101  109.12  3.000
 NWA  H103  C10  N1    109.28  3.000
 NWA  H102  C10  N1    108.71  3.000
 NWA  H101  C10  N1    109.83  3.000
 NWA  H4C2  C4   H4C1  106.56  3.000
 NWA  H4C2  C4   C5    108.56  3.000
 NWA  H4C1  C4   C5    108.34  3.000
 NWA  H4C2  C4   C3    109.32  3.000
 NWA  H4C1  C4   C3    109.67  3.000
 NWA  C5    C4   C3    114.12  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
 NWA  Var_01  C4    C3   C2  N1  -174.72  30.0  3
 NWA  Var_02  C5    C4   C3  C2  -179.67  30.0  3
 NWA  Var_03  C8    N1   C2  C3    67.61  30.0  3
 NWA  Var_04  O7    C5   C4  C3    53.98  30.0  1
 NWA  Var_05  H8C1  C8   N1  C2    55.49  30.0  3
 NWA  Var_06  H9C1  C9   N1  C2    62.98  30.0  3
 NWA  Var_07  H101  C10  N1  C2    69.04  30.0  3
 NWA  Var_08  H6C1  C6   C5  O7  -178.78  30.0  3

