# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 03:01:10 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-carboxy-N,N,N-trimethylpropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCCC(O)=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
 NM2  NM2  3-carboxy-N,N,N-trimethylpropan-1-aminium  ligand  26  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_NM2
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
 NM2  N1    N  NT    1  -0.386   2.2356   0.0429   0.0231
 NM2  C8    C  CH3   0  -0.552   2.3600   0.8832   1.2453
 NM2  O4    O  OH1   0  -0.594  -3.8709  -0.8500   0.0000
 NM2  C5    C  C     0   0.557  -2.8302  -0.0256   0.0159
 NM2  O7    O  O     0  -0.440  -2.9353   1.1748   0.0298
 NM2  C6    C  CH2   0  -0.579  -1.5284  -0.7800   0.0163
 NM2  C2    C  CH2   0  -0.304   0.9360  -0.7173   0.0199
 NM2  C9    C  CH3   0  -0.552   2.3575   0.8986  -1.1887
 NM2  C10   C  CH3   0  -0.546   3.3443  -0.9535   0.0160
 NM2  C3    C  CH2   0  -0.482  -0.3157   0.1397   0.0211
 NM2  H21C  H  HCH2  0   0.302   0.9613  -1.3559  -0.8643
 NM2  H22C  H  HCH2  0   0.302   0.9601  -1.3618   0.8996
 NM2  H81C  H  HCH3  0   0.295   2.2328   0.2553   2.1233
 NM2  H82C  H  HCH3  0   0.298   3.3484   1.3346   1.2598
 NM2  H83C  H  HCH3  0   0.297   1.6103   1.6679   1.2380
 NM2  H91C  H  HCH3  0   0.297   1.6118   1.6869  -1.1667
 NM2  H92C  H  HCH3  0   0.298   3.3485   1.3445  -1.2032
 NM2  H93C  H  HCH3  0   0.296   2.2214   0.2828  -2.0739
 NM2  H101  H  HCH3  0   0.296   3.2691  -1.5660  -0.8783
 NM2  H102  H  HCH3  0   0.295   4.2941  -0.4261   0.0215
 NM2  H103  H  HCH3  0   0.296   3.2665  -1.5802   0.8999
 NM2  H31C  H  HCH2  0   0.270  -0.3471   0.7848  -0.8574
 NM2  H32C  H  HCH2  0   0.270  -0.3504   0.7796   0.9033
 NM2  H4    H  HOH1  0   0.482  -4.6969  -0.3434   0.0035
 NM2  H61C  H  HCH2  0   0.292  -1.5177  -1.4415   0.8879
 NM2  H62C  H  HCH2  0   0.292  -1.5136  -1.4384  -0.8575

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
 NM2  N1   C2    single  1.506  0.020  1.506
 NM2  N1   C8    single  1.488  0.020  1.488
 NM2  N1   C9    single  1.489  0.020  1.489
 NM2  N1   C10   single  1.491  0.020  1.491
 NM2  C2   C3    single  1.517  0.020  1.517
 NM2  O4   C5    single  1.328  0.020  1.328
 NM2  C5   O7    double  1.205  0.020  1.205
 NM2  C5   C6    single  1.505  0.020  1.505
 NM2  C6   C3    single  1.522  0.020  1.522
 NM2  C2   H21C  single  0.970  0.020  1.090
 NM2  C2   H22C  single  0.970  0.020  1.090
 NM2  C8   H81C  single  0.970  0.020  1.090
 NM2  C8   H82C  single  0.970  0.020  1.090
 NM2  C8   H83C  single  0.970  0.020  1.090
 NM2  C9   H91C  single  0.970  0.020  1.090
 NM2  C9   H92C  single  0.970  0.020  1.090
 NM2  C9   H93C  single  0.970  0.020  1.090
 NM2  C10  H101  single  0.970  0.020  1.090
 NM2  C10  H102  single  0.970  0.020  1.090
 NM2  C10  H103  single  0.970  0.020  1.090
 NM2  C3   H31C  single  0.970  0.020  1.090
 NM2  C3   H32C  single  0.970  0.020  1.090
 NM2  O4   H4    single  0.850  0.020  0.980
 NM2  C6   H61C  single  0.970  0.020  1.090
 NM2  C6   H62C  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
 NM2  C10   N1   C9    108.63  3.000
 NM2  C10   N1   C2    107.73  3.000
 NM2  C9    N1   C2    111.05  3.000
 NM2  C10   N1   C8    108.61  3.000
 NM2  C9    N1   C8    109.70  3.000
 NM2  C2    N1   C8    111.04  3.000
 NM2  H83C  C8   H82C  109.16  3.000
 NM2  H83C  C8   H81C  110.01  3.000
 NM2  H82C  C8   H81C  109.61  3.000
 NM2  H83C  C8   N1    110.18  3.000
 NM2  H82C  C8   N1    108.75  3.000
 NM2  H81C  C8   N1    109.11  3.000
 NM2  H4    O4   C5    110.09  3.000
 NM2  C6    C5   O7    125.09  3.000
 NM2  C6    C5   O4    111.52  3.000
 NM2  O7    C5   O4    123.39  3.000
 NM2  H62C  C6   H61C  105.80  3.000
 NM2  H62C  C6   C3    110.81  3.000
 NM2  H61C  C6   C3    110.79  3.000
 NM2  H62C  C6   C5    108.26  3.000
 NM2  H61C  C6   C5    108.16  3.000
 NM2  C3    C6   C5    112.73  3.000
 NM2  H22C  C2   H21C  107.89  3.000
 NM2  H22C  C2   C3    110.57  3.000
 NM2  H21C  C2   C3    110.52  3.000
 NM2  H22C  C2   N1    106.11  3.000
 NM2  H21C  C2   N1    106.10  3.000
 NM2  C3    C2   N1    115.28  3.000
 NM2  H93C  C9   H92C  109.62  3.000
 NM2  H93C  C9   H91C  110.00  3.000
 NM2  H92C  C9   H91C  109.19  3.000
 NM2  H93C  C9   N1    109.09  3.000
 NM2  H92C  C9   N1    108.75  3.000
 NM2  H91C  C9   N1    110.16  3.000
 NM2  H103  C10  H102  109.79  3.000
 NM2  H103  C10  H101  109.85  3.000
 NM2  H102  C10  H101  109.77  3.000
 NM2  H103  C10  N1    109.17  3.000
 NM2  H102  C10  N1    109.01  3.000
 NM2  H101  C10  N1    109.23  3.000
 NM2  H32C  C3   H31C  107.68  3.000
 NM2  H32C  C3   C2    111.00  3.000
 NM2  H31C  C3   C2    110.94  3.000
 NM2  H32C  C3   C6    109.38  3.000
 NM2  H31C  C3   C6    109.39  3.000
 NM2  C2    C3   C6    108.43  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
 NM2  CONST_01  H4    O4   C5  O7     0.00   0.0  0
 NM2  Var_01    C6    C3   C2  N1   179.95  30.0  3
 NM2  Var_02    C3    C2   N1  C8    61.40  30.0  3
 NM2  Var_03    C3    C6   C5  O4   179.46  30.0  3
 NM2  Var_04    H91C  C9   N1  C8   -56.67  30.0  3
 NM2  Var_05    H101  C10  N1  C8  -179.40  30.0  3
 NM2  Var_06    H81C  C8   N1  C2    54.79  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
 NM2  plan-1  O4  0.020
 NM2  plan-1  C5  0.020
 NM2  plan-1  O7  0.020
 NM2  plan-1  C6  0.020
 NM2  plan-1  H4  0.020

