# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:00:30 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N,N,N-trimethyl-2-[(4-oxobutanoyl)oxy]ethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCOC(=O)CCC=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
 SCU  SCU  N,N,N-trimethyl-2-[(4-oxobutanoyl)oxy]ethanaminium  ligand  31  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SCU
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
 SCU  O13   O  O     0  -0.435   1.2574  -1.9228  -0.3422
 SCU  C12   C  C     0   0.628   1.0647  -0.8089   0.0670
 SCU  C11   C  CH2   0  -0.601   2.1096   0.2606   0.2256
 SCU  C6    C  CH2   0  -0.554   3.4946  -0.2061  -0.2008
 SCU  C5    C  C1    0   0.193   4.4781   0.9234  -0.1545
 SCU  O4    O  O     0  -0.375   5.5776   0.8615   0.3350
 SCU  O14   O  O2    0  -0.460  -0.1345  -0.3653   0.4429
 SCU  C15   C  CH2   0  -0.215  -1.2384  -1.2588   0.3289
 SCU  C16   C  CH2   0  -0.355  -2.4991  -0.5617   0.7761
 SCU  N17   N  NT    1  -0.386  -3.0802   0.4832  -0.1409
 SCU  C20   C  CH3   0  -0.555  -3.3613  -0.0762  -1.4919
 SCU  C19   C  CH3   0  -0.540  -2.1925   1.6747  -0.2779
 SCU  C18   C  CH3   0  -0.547  -4.3688   0.9266   0.4688
 SCU  H111  H  HCH2  0   0.291   1.7957   1.1326  -0.3564
 SCU  H112  H  HCH2  0   0.300   2.1132   0.5867   1.2693
 SCU  H61   H  HCH2  0   0.269   3.8509  -1.0375   0.4068
 SCU  H62   H  HCH2  0   0.282   3.4613  -0.5443  -1.2426
 SCU  H5    H  H     0   0.188   4.1274   1.8551  -0.6359
 SCU  H151  H  HCH2  0   0.289  -1.1080  -2.1083   1.0026
 SCU  H152  H  HCH2  0   0.270  -1.3177  -1.6597  -0.6826
 SCU  H161  H  HCH2  0   0.320  -2.3537  -0.0863   1.7463
 SCU  H162  H  HCH2  0   0.319  -3.2699  -1.3236   0.8903
 SCU  H201  H  HCH3  0   0.296  -2.4326  -0.3345  -1.9904
 SCU  H202  H  HCH3  0   0.299  -3.9887  -0.9583  -1.3950
 SCU  H203  H  HCH3  0   0.302  -3.8781   0.6787  -2.0780
 SCU  H191  H  HCH3  0   0.293  -2.7315   2.4376  -0.8326
 SCU  H192  H  HCH3  0   0.296  -1.9382   2.0493   0.7092
 SCU  H193  H  HCH3  0   0.293  -1.2923   1.4081  -0.8188
 SCU  H181  H  HCH3  0   0.298  -5.0444   0.0786   0.5367
 SCU  H182  H  HCH3  0   0.298  -4.1764   1.3238   1.4618
 SCU  H183  H  HCH3  0   0.297  -4.8084   1.6977  -0.1573

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
 SCU  O13  C12   double  1.202  0.020  1.202
 SCU  C12  C11   single  1.504  0.020  1.504
 SCU  C12  O14   single  1.333  0.020  1.333
 SCU  C11  C6    single  1.522  0.020  1.522
 SCU  C11  H111  single  0.970  0.020  1.090
 SCU  C11  H112  single  0.970  0.020  1.090
 SCU  C6   C5    single  1.498  0.020  1.498
 SCU  C6   H61   single  0.970  0.020  1.090
 SCU  C6   H62   single  0.970  0.020  1.090
 SCU  C5   O4    double  1.205  0.020  1.205
 SCU  C5   H5    single  0.930  0.020  1.080
 SCU  O14  C15   single  1.425  0.020  1.425
 SCU  C15  C16   single  1.508  0.020  1.508
 SCU  C15  H151  single  0.970  0.020  1.090
 SCU  C15  H152  single  0.970  0.020  1.090
 SCU  C16  N17   single  1.507  0.020  1.507
 SCU  C16  H161  single  0.970  0.020  1.090
 SCU  C16  H162  single  0.970  0.020  1.090
 SCU  N17  C20   single  1.489  0.020  1.489
 SCU  N17  C19   single  1.492  0.020  1.492
 SCU  N17  C18   single  1.493  0.020  1.493
 SCU  C20  H201  single  0.970  0.020  1.090
 SCU  C20  H202  single  0.970  0.020  1.090
 SCU  C20  H203  single  0.970  0.020  1.090
 SCU  C19  H191  single  0.970  0.020  1.090
 SCU  C19  H192  single  0.970  0.020  1.090
 SCU  C19  H193  single  0.970  0.020  1.090
 SCU  C18  H181  single  0.970  0.020  1.090
 SCU  C18  H182  single  0.970  0.020  1.090
 SCU  C18  H183  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
 SCU  O14   C12  C11   111.03  3.000
 SCU  O14   C12  O13   123.28  3.000
 SCU  C11   C12  O13   125.70  3.000
 SCU  H112  C11  H111  105.72  3.000
 SCU  H112  C11  C6    110.84  3.000
 SCU  H111  C11  C6    110.87  3.000
 SCU  H112  C11  C12   108.36  3.000
 SCU  H111  C11  C12   108.14  3.000
 SCU  C6    C11  C12   112.62  3.000
 SCU  H62   C6   H61   107.73  3.000
 SCU  H62   C6   C5    106.38  3.000
 SCU  H61   C6   C5    110.08  3.000
 SCU  H62   C6   C11   109.47  3.000
 SCU  H61   C6   C11   112.03  3.000
 SCU  C5    C6   C11   110.94  3.000
 SCU  H5    C5   O4    120.62  3.000
 SCU  H5    C5   C6    114.43  3.000
 SCU  O4    C5   C6    124.94  3.000
 SCU  C15   O14  C12   117.76  3.000
 SCU  H152  C15  H151  107.15  3.000
 SCU  H152  C15  C16   112.59  3.000
 SCU  H151  C15  C16   106.04  3.000
 SCU  H152  C15  O14   111.16  3.000
 SCU  H151  C15  O14   110.24  3.000
 SCU  C16   C15  O14   109.51  3.000
 SCU  H162  C16  H161  107.81  3.000
 SCU  H162  C16  N17   106.01  3.000
 SCU  H161  C16  N17   106.90  3.000
 SCU  H162  C16  C15   107.40  3.000
 SCU  H161  C16  C15   110.73  3.000
 SCU  N17   C16  C15   117.54  3.000
 SCU  C18   N17  C19   108.29  3.000
 SCU  C18   N17  C20   108.61  3.000
 SCU  C19   N17  C20   109.20  3.000
 SCU  C18   N17  C16   106.88  3.000
 SCU  C19   N17  C16   112.34  3.000
 SCU  C20   N17  C16   111.38  3.000
 SCU  H203  C20  H202  109.72  3.000
 SCU  H203  C20  H201  108.95  3.000
 SCU  H202  C20  H201  109.99  3.000
 SCU  H203  C20  N17   108.55  3.000
 SCU  H202  C20  N17   109.45  3.000
 SCU  H201  C20  N17   110.16  3.000
 SCU  H193  C19  H192  110.13  3.000
 SCU  H193  C19  H191  109.28  3.000
 SCU  H192  C19  H191  109.76  3.000
 SCU  H193  C19  N17   110.10  3.000
 SCU  H192  C19  N17   109.35  3.000
 SCU  H191  C19  N17   108.21  3.000
 SCU  H183  C18  H182  109.81  3.000
 SCU  H183  C18  H181  109.78  3.000
 SCU  H182  C18  H181  109.78  3.000
 SCU  H183  C18  N17   108.95  3.000
 SCU  H182  C18  N17   109.21  3.000
 SCU  H181  C18  N17   109.30  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
 SCU  Var_01  C6    C11  C12  O13     0.25  30.0  3
 SCU  Var_02  C5    C6   C11  C12   174.48  30.0  3
 SCU  Var_03  C16   C15  O14  C12  -178.90  30.0  3
 SCU  Var_04  O4    C5   C6   C11   133.52  30.0  3
 SCU  Var_05  N17   C16  C15  O14    73.19  30.0  3
 SCU  Var_06  C20   N17  C16  C15    56.69  30.0  3
 SCU  Var_07  H201  C20  N17  C16   -67.03  30.0  3
 SCU  Var_08  H191  C19  N17  C16  -172.10  30.0  3
 SCU  Var_09  H181  C18  N17  C16   -61.18  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
 SCU  plan-1  O13  0.020
 SCU  plan-1  C12  0.020
 SCU  plan-1  C11  0.020
 SCU  plan-1  O14  0.020
 SCU  plan-2  C6   0.020
 SCU  plan-2  C5   0.020
 SCU  plan-2  O4   0.020
 SCU  plan-2  H5   0.020

