# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 09:52:15 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
 CHH  CHH  N,N,N-trimethyl-4-oxopentan-1-aminium  ligand  28  10  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CHH
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
 CHH  O7    O  O     0  -0.423   2.8615   1.2095   0.1570
 CHH  C5    C  C     0   0.393   2.8615   0.0143   0.0619
 CHH  C6    C  CH3   0  -0.730   4.0920  -0.8040   0.1498
 CHH  C4    C  CH2   0  -0.570   1.5672  -0.7568  -0.1216
 CHH  C3    C  CH2   0  -0.530   0.3496   0.1548  -0.0616
 CHH  C2    C  CH2   0  -0.296  -0.8938  -0.7052  -0.0664
 CHH  N1    N  NT    1  -0.297  -2.2151   0.0352  -0.0018
 CHH  C9    C  CH3   0  -0.595  -2.4115   0.8677  -1.2190
 CHH  C10   C  CH3   0  -0.584  -3.3033  -0.9773   0.0666
 CHH  C8    C  CH3   0  -0.545  -2.2801   0.8972   1.2108
 CHH  H61   H  HCH3  0   0.288   4.9711  -0.1830   0.2779
 CHH  H62   H  HCH3  0   0.245   4.0246  -1.4640   1.0065
 CHH  H63   H  HCH3  0   0.249   4.2128  -1.4459  -0.7275
 CHH  H41   H  HCH2  0   0.303   1.6156  -1.2850  -1.0804
 CHH  H42   H  HCH2  0   0.248   1.5208  -1.5339   0.6464
 CHH  H31   H  HCH2  0   0.302   0.4161   0.7582   0.8451
 CHH  H32   H  HCH2  0   0.275   0.3864   0.8400  -0.9101
 CHH  H21   H  HCH2  0   0.348  -0.9406  -1.3234  -0.9653
 CHH  H22   H  HCH2  0   0.292  -0.8906  -1.3768   0.7953
 CHH  H91   H  HCH3  0   0.280  -2.3385   0.2368  -2.1017
 CHH  H92   H  HCH3  0   0.284  -3.3960   1.3232  -1.1856
 CHH  H93   H  HCH3  0   0.301  -1.6591   1.6464  -1.2649
 CHH  H101  H  HCH3  0   0.261  -3.1881  -1.5732   0.9646
 CHH  H102  H  HCH3  0   0.286  -4.2677  -0.4771   0.0890
 CHH  H103  H  HCH3  0   0.309  -3.2491  -1.6238  -0.8054
 CHH  H81   H  HCH3  0   0.331  -1.5436   1.6920   1.1425
 CHH  H82   H  HCH3  0   0.312  -3.2744   1.3320   1.2843
 CHH  H83   H  HCH3  0   0.263  -2.0820   0.2907   2.0959

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
 CHH  O7   C5    double  1.199  0.020  1.199
 CHH  C5   C6    single  1.480  0.020  1.480
 CHH  C5   C4    single  1.518  0.020  1.518
 CHH  C6   H61   single  0.970  0.020  1.090
 CHH  C6   H62   single  0.970  0.020  1.090
 CHH  C6   H63   single  0.970  0.020  1.090
 CHH  C4   C3    single  1.522  0.020  1.522
 CHH  C4   H41   single  0.970  0.020  1.090
 CHH  C4   H42   single  0.970  0.020  1.090
 CHH  C3   C2    single  1.512  0.020  1.512
 CHH  C3   H31   single  0.970  0.020  1.090
 CHH  C3   H32   single  0.970  0.020  1.090
 CHH  C2   N1    single  1.516  0.020  1.516
 CHH  C2   H21   single  0.970  0.020  1.090
 CHH  C2   H22   single  0.970  0.020  1.090
 CHH  N1   C9    single  1.488  0.020  1.488
 CHH  N1   C10   single  1.488  0.020  1.488
 CHH  N1   C8    single  1.489  0.020  1.489
 CHH  C9   H91   single  0.970  0.020  1.090
 CHH  C9   H92   single  0.970  0.020  1.090
 CHH  C9   H93   single  0.970  0.020  1.090
 CHH  C10  H101  single  0.970  0.020  1.090
 CHH  C10  H102  single  0.970  0.020  1.090
 CHH  C10  H103  single  0.970  0.020  1.090
 CHH  C8   H81   single  0.970  0.020  1.090
 CHH  C8   H82   single  0.970  0.020  1.090
 CHH  C8   H83   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
 CHH  C4    C5   C6    115.79  3.000
 CHH  C4    C5   O7    121.07  3.000
 CHH  C6    C5   O7    123.12  3.000
 CHH  H63   C6   H62   106.47  3.000
 CHH  H63   C6   H61   109.96  3.000
 CHH  H62   C6   H61   107.82  3.000
 CHH  H63   C6   C5    111.63  3.000
 CHH  H62   C6   C5    109.39  3.000
 CHH  H61   C6   C5    111.37  3.000
 CHH  H42   C4   H41   105.90  3.000
 CHH  H42   C4   C3    111.34  3.000
 CHH  H41   C4   C3    111.01  3.000
 CHH  H42   C4   C5    108.20  3.000
 CHH  H41   C4   C5    108.24  3.000
 CHH  C3    C4   C5    111.91  3.000
 CHH  H32   C3   H31   107.27  3.000
 CHH  H32   C3   C2    112.48  3.000
 CHH  H31   C3   C2    111.55  3.000
 CHH  H32   C3   C4    108.57  3.000
 CHH  H31   C3   C4    108.37  3.000
 CHH  C2    C3   C4    108.49  3.000
 CHH  H22   C2   H21   107.54  3.000
 CHH  H22   C2   N1    105.62  3.000
 CHH  H21   C2   N1    105.92  3.000
 CHH  H22   C2   C3    110.16  3.000
 CHH  H21   C2   C3    111.09  3.000
 CHH  N1    C2   C3    116.03  3.000
 CHH  C8    N1   C10   108.94  3.000
 CHH  C8    N1   C9    109.66  3.000
 CHH  C10   N1   C9    108.78  3.000
 CHH  C8    N1   C2    110.82  3.000
 CHH  C10   N1   C2    107.88  3.000
 CHH  C9    N1   C2    110.70  3.000
 CHH  H93   C9   H92   109.24  3.000
 CHH  H93   C9   H91   109.62  3.000
 CHH  H92   C9   H91   109.23  3.000
 CHH  H93   C9   N1    110.19  3.000
 CHH  H92   C9   N1    109.23  3.000
 CHH  H91   C9   N1    109.31  3.000
 CHH  H103  C10  H102  109.55  3.000
 CHH  H103  C10  H101  109.41  3.000
 CHH  H102  C10  H101  109.29  3.000
 CHH  H103  C10  N1    109.35  3.000
 CHH  H102  C10  N1    109.69  3.000
 CHH  H101  C10  N1    109.54  3.000
 CHH  H83   C8   H82   109.47  3.000
 CHH  H83   C8   H81   109.56  3.000
 CHH  H82   C8   H81   109.37  3.000
 CHH  H83   C8   N1    109.32  3.000
 CHH  H82   C8   N1    109.04  3.000
 CHH  H81   C8   N1    110.06  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
 CHH  Var_01  C3    C4   C5  O7    -4.12  30.0  3
 CHH  Var_02  C2    C3   C4  C5  -172.54  30.0  3
 CHH  Var_03  N1    C2   C3  C4   179.63  30.0  3
 CHH  Var_04  C9    N1   C2  C3    64.47  30.0  3
 CHH  Var_05  H61   C6   C5  O7    -1.72  30.0  3
 CHH  Var_06  H91   C9   N1  C2    56.03  30.0  3
 CHH  Var_07  H101  C10  N1  C2    61.46  30.0  3
 CHH  Var_08  H81   C8   N1  C2    65.92  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
 CHH  plan-1  O7  0.020
 CHH  plan-1  C5  0.020
 CHH  plan-1  C6  0.020
 CHH  plan-1  C4  0.020

