# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:18:19 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 3-carboxy-N-ethyl-N,N-dimethylpropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[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
 NM3  NM3  3-carboxy-N-ethyl-N,N-dimethylpropan-1-aminium  ligand  28  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 PERFECT
;

data_comp_NM3
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
 NM3  N1    N  NT     1  -0.388  -1.8498  -0.1229   0.0128
 NM3  C8    C  CH3    0  -0.557  -1.9008  -0.9723   1.2322
 NM3  O4    O  O      0  -0.604   3.3379  -1.0252  -0.0385
 NM3  C5    C  C      0   0.421   3.2857   0.2191  -0.0269
 NM3  O7    O  OC    -1  -0.626   4.2538   1.0060  -0.0198
 NM3  C6    C  CH2    0  -0.585   1.8926   0.8794  -0.0222
 NM3  C2    C  CH2    0  -0.298  -0.5755   0.6894  -0.0060
 NM3  C9    C  CH3    0  -0.557  -1.9289  -0.9839  -1.1969
 NM3  C10   C  CH2    0  -0.317  -2.9904   0.8672   0.0224
 NM3  C11   C  CH3    0  -0.705  -4.3791   0.2677   0.0273
 NM3  C3    C  CH2    0  -0.472   0.7228  -0.0960  -0.0087
 NM3  H81C  H  HCH3   0   0.291  -1.8309  -0.3375   2.1122
 NM3  H82C  H  HCH3   0   0.297  -2.8341  -1.5263   1.2512
 NM3  H83C  H  HCH3   0   0.298  -1.0767  -1.6776   1.2184
 NM3  H21C  H  HCH2   0   0.291  -0.6372   1.3214  -0.8934
 NM3  H22C  H  HCH2   0   0.290  -0.6234   1.3384   0.8696
 NM3  H91C  H  HCH3   0   0.297  -2.8552  -1.5496  -1.1818
 NM3  H92C  H  HCH3   0   0.291  -1.8948  -0.3565  -2.0843
 NM3  H93C  H  HCH3   0   0.298  -1.0961  -1.6793  -1.2034
 NM3  H101  H  HCH2   0   0.296  -2.8433   1.4901   0.9044
 NM3  H102  H  HCH2   0   0.296  -2.8527   1.4966  -0.8563
 NM3  H111  H  HCH3   0   0.254  -4.5781  -0.3412   0.9072
 NM3  H112  H  HCH3   0   0.276  -5.0831   1.0986   0.0451
 NM3  H113  H  HCH3   0   0.254  -4.5943  -0.3170  -0.8649
 NM3  H61C  H  HCH2   0   0.233   1.8315   1.5472   0.8439
 NM3  H62C  H  HCH2   0   0.234   1.8206   1.5342  -0.8980
 NM3  H31C  H  HCH2   0   0.246   0.7875  -0.7452  -0.8826
 NM3  H32C  H  HCH2   0   0.246   0.7977  -0.7337   0.8728

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
 NM3  N1   C8    single  1.487  0.020  1.487
 NM3  N1   C2    single  1.511  0.020  1.511
 NM3  N1   C9    single  1.487  0.020  1.487
 NM3  N1   C10   single  1.510  0.020  1.510
 NM3  C11  C10   single  1.513  0.020  1.513
 NM3  O4   C5    deloc   1.245  0.020  1.245
 NM3  C5   O7    deloc   1.248  0.020  1.248
 NM3  C5   C6    single  1.542  0.020  1.542
 NM3  C6   C3    single  1.523  0.020  1.523
 NM3  C2   C3    single  1.517  0.020  1.517
 NM3  C8   H81C  single  0.970  0.020  1.090
 NM3  C8   H82C  single  0.970  0.020  1.090
 NM3  C8   H83C  single  0.970  0.020  1.090
 NM3  C2   H21C  single  0.970  0.020  1.090
 NM3  C2   H22C  single  0.970  0.020  1.090
 NM3  C9   H91C  single  0.970  0.020  1.090
 NM3  C9   H92C  single  0.970  0.020  1.090
 NM3  C9   H93C  single  0.970  0.020  1.090
 NM3  C10  H101  single  0.970  0.020  1.090
 NM3  C10  H102  single  0.970  0.020  1.090
 NM3  C11  H111  single  0.970  0.020  1.090
 NM3  C11  H112  single  0.970  0.020  1.090
 NM3  C11  H113  single  0.970  0.020  1.090
 NM3  C6   H61C  single  0.970  0.020  1.090
 NM3  C6   H62C  single  0.970  0.020  1.090
 NM3  C3   H31C  single  0.970  0.020  1.090
 NM3  C3   H32C  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
 NM3  C10   N1   C9    110.16  3.000
 NM3  C10   N1   C2    106.53  3.000
 NM3  C9    N1   C2    110.24  3.000
 NM3  C10   N1   C8    110.08  3.000
 NM3  C9    N1   C8    109.55  3.000
 NM3  C2    N1   C8    110.25  3.000
 NM3  H83C  C8   H82C  108.76  3.000
 NM3  H83C  C8   H81C  109.93  3.000
 NM3  H82C  C8   H81C  109.82  3.000
 NM3  H83C  C8   N1    109.57  3.000
 NM3  H82C  C8   N1    109.60  3.000
 NM3  H81C  C8   N1    109.14  3.000
 NM3  C6    C5   O7    115.53  3.000
 NM3  C6    C5   O4    117.76  3.000
 NM3  O7    C5   O4    126.71  3.000
 NM3  H62C  C6   H61C  105.31  3.000
 NM3  H62C  C6   C3    109.83  3.000
 NM3  H61C  C6   C3    109.91  3.000
 NM3  H62C  C6   C5    108.23  3.000
 NM3  H61C  C6   C5    108.30  3.000
 NM3  C3    C6   C5    114.82  3.000
 NM3  H22C  C2   H21C  107.79  3.000
 NM3  H22C  C2   C3    110.30  3.000
 NM3  H21C  C2   C3    110.28  3.000
 NM3  H22C  C2   N1    105.83  3.000
 NM3  H21C  C2   N1    105.89  3.000
 NM3  C3    C2   N1    116.31  3.000
 NM3  H93C  C9   H92C  109.93  3.000
 NM3  H93C  C9   H91C  108.73  3.000
 NM3  H92C  C9   H91C  109.80  3.000
 NM3  H93C  C9   N1    109.59  3.000
 NM3  H92C  C9   N1    109.16  3.000
 NM3  H91C  C9   N1    109.62  3.000
 NM3  H102  C10  H101  107.79  3.000
 NM3  H102  C10  C11   110.34  3.000
 NM3  H101  C10  C11   110.35  3.000
 NM3  H102  C10  N1    106.15  3.000
 NM3  H101  C10  N1    106.14  3.000
 NM3  C11   C10  N1    115.69  3.000
 NM3  H113  C11  H112  107.18  3.000
 NM3  H113  C11  H111  109.03  3.000
 NM3  H112  C11  H111  107.19  3.000
 NM3  H113  C11  C10   113.07  3.000
 NM3  H112  C11  C10   106.93  3.000
 NM3  H111  C11  C10   113.09  3.000
 NM3  H32C  C3   H31C  107.19  3.000
 NM3  H32C  C3   C2    111.10  3.000
 NM3  H31C  C3   C2    111.12  3.000
 NM3  H32C  C3   C6    109.20  3.000
 NM3  H31C  C3   C6    109.18  3.000
 NM3  C2    C3   C6    109.01  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
 NM3  Var_01  C6    C3   C2   N1  -179.75  30.0  3
 NM3  Var_02  C3    C2   N1   C8    60.17  30.0  3
 NM3  Var_03  C11   C10  N1   C8   -61.07  30.0  3
 NM3  Var_04  C3    C6   C5   O4     0.98  30.0  3
 NM3  Var_05  H111  C11  C10  N1    61.65  30.0  3
 NM3  Var_06  H91C  C9   N1   C8    59.48  30.0  3
 NM3  Var_07  H81C  C8   N1   C2    57.86  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
 NM3  plan-1  O4  0.020
 NM3  plan-1  C5  0.020
 NM3  plan-1  O7  0.020
 NM3  plan-1  C6  0.020

