# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 23:04:26 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-(carbamoyloxy)-N,N,N-trimethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCOC(N)=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
 CCE  CCE  2-(carbamoyloxy)-N,N,N-trimethylethanaminium  ligand  25  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_CCE
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
 CCE  N1    N  NT    1  -0.385  -1.9094   0.1395  -0.1807
 CCE  C2    C  CH2   0  -0.356  -1.0549  -0.6832   0.7479
 CCE  C3    C  CH2   0  -0.200   0.3444  -1.0077   0.2830
 CCE  O4    O  O2    0  -0.477   1.1702   0.1288   0.4848
 CCE  C5    C  C     0   0.728   2.4573   0.0236   0.1127
 CCE  O7    O  O     0  -0.513   2.9332  -0.9835  -0.3670
 CCE  C8    C  CH3   0  -0.552  -2.1718  -0.5962  -1.4492
 CCE  C9    C  CH3   0  -0.541  -1.2918   1.4595  -0.4964
 CCE  C10   C  CH3   0  -0.546  -3.2095   0.3768   0.5119
 CCE  N6    N  NH2   0  -0.828   3.1109   1.1728   0.3305
 CCE  H2C1  H  HCH2  0   0.316  -1.0259  -0.1591   1.7030
 CCE  H2C2  H  HCH2  0   0.317  -1.5918  -1.6192   0.8997
 CCE  H3C1  H  HCH2  0   0.283   0.6854  -1.8445   0.8964
 CCE  H3C2  H  HCH2  0   0.264   0.3707  -1.3422  -0.7558
 CCE  H8C1  H  HCH3  0   0.297  -1.2410  -0.7560  -1.9843
 CCE  H8C2  H  HCH3  0   0.297  -2.6340  -1.5527  -1.2203
 CCE  H8C3  H  HCH3  0   0.300  -2.8393  -0.0011  -2.0664
 CCE  H9C1  H  HCH3  0   0.294  -2.0203   2.0548  -1.0402
 CCE  H9C2  H  HCH3  0   0.295  -1.0217   1.9623   0.4276
 CCE  H9C3  H  HCH3  0   0.295  -0.4123   1.3210  -1.1164
 CCE  H101  H  HCH3  0   0.296  -3.6582  -0.5787   0.7698
 CCE  H102  H  HCH3  0   0.298  -3.0314   0.9522   1.4163
 CCE  H103  H  HCH3  0   0.297  -3.8705   0.9281  -0.1509
 CCE  H6N1  H  HNH2  0   0.409   2.6833   1.9426   0.8160
 CCE  H6N2  H  HNH2  0   0.411   4.1041   1.2075   0.1816

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
 CCE  N1   C2    single  1.506  0.020  1.506
 CCE  N1   C8    single  1.490  0.020  1.490
 CCE  N1   C9    single  1.491  0.020  1.491
 CCE  N1   C10   single  1.492  0.020  1.492
 CCE  C2   C3    single  1.510  0.020  1.510
 CCE  C2   H2C1  single  0.970  0.020  1.090
 CCE  C2   H2C2  single  0.970  0.020  1.090
 CCE  C3   O4    single  1.419  0.020  1.419
 CCE  C3   H3C1  single  0.970  0.020  1.090
 CCE  C3   H3C2  single  0.970  0.020  1.090
 CCE  O4   C5    single  1.344  0.020  1.344
 CCE  C5   O7    double  1.213  0.020  1.213
 CCE  C5   N6    single  1.340  0.020  1.340
 CCE  C8   H8C1  single  0.970  0.020  1.090
 CCE  C8   H8C2  single  0.970  0.020  1.090
 CCE  C8   H8C3  single  0.970  0.020  1.090
 CCE  C9   H9C1  single  0.970  0.020  1.090
 CCE  C9   H9C2  single  0.970  0.020  1.090
 CCE  C9   H9C3  single  0.970  0.020  1.090
 CCE  C10  H101  single  0.970  0.020  1.090
 CCE  C10  H102  single  0.970  0.020  1.090
 CCE  C10  H103  single  0.970  0.020  1.090
 CCE  N6   H6N1  single  0.860  0.020  1.020
 CCE  N6   H6N2  single  0.860  0.020  1.020

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
 CCE  C10   N1   C9    108.56  3.000
 CCE  C10   N1   C8    108.68  3.000
 CCE  C9    N1   C8    109.26  3.000
 CCE  C10   N1   C2    107.16  3.000
 CCE  C9    N1   C2    112.28  3.000
 CCE  C8    N1   C2    110.80  3.000
 CCE  H2C2  C2   H2C1  107.70  3.000
 CCE  H2C2  C2   C3    108.36  3.000
 CCE  H2C1  C2   C3    110.40  3.000
 CCE  H2C2  C2   N1    105.99  3.000
 CCE  H2C1  C2   N1    107.02  3.000
 CCE  C3    C2   N1    116.95  3.000
 CCE  H3C2  C3   H3C1  106.99  3.000
 CCE  H3C2  C3   O4    111.51  3.000
 CCE  H3C1  C3   O4    110.61  3.000
 CCE  H3C2  C3   C2    112.41  3.000
 CCE  H3C1  C3   C2    106.33  3.000
 CCE  O4    C3   C2    108.87  3.000
 CCE  C5    O4   C3    117.08  3.000
 CCE  N6    C5   O7    125.81  3.000
 CCE  N6    C5   O4    110.79  3.000
 CCE  O7    C5   O4    123.39  3.000
 CCE  H8C3  C8   H8C2  109.90  3.000
 CCE  H8C3  C8   H8C1  109.11  3.000
 CCE  H8C2  C8   H8C1  109.82  3.000
 CCE  H8C3  C8   N1    108.75  3.000
 CCE  H8C2  C8   N1    109.28  3.000
 CCE  H8C1  C8   N1    109.97  3.000
 CCE  H9C3  C9   H9C2  110.10  3.000
 CCE  H9C3  C9   H9C1  109.11  3.000
 CCE  H9C2  C9   H9C1  109.81  3.000
 CCE  H9C3  C9   N1    110.10  3.000
 CCE  H9C2  C9   N1    109.43  3.000
 CCE  H9C1  C9   N1    108.26  3.000
 CCE  H103  C10  H102  109.81  3.000
 CCE  H103  C10  H101  109.87  3.000
 CCE  H102  C10  H101  109.62  3.000
 CCE  H103  C10  N1    109.12  3.000
 CCE  H102  C10  N1    109.13  3.000
 CCE  H101  C10  N1    109.27  3.000
 CCE  H6N2  N6   H6N1  117.73  3.000
 CCE  H6N2  N6   C5    119.19  3.000
 CCE  H6N1  N6   C5    121.85  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
 CCE  Var_01  O4    C3   C2  N1    78.64  30.0  3
 CCE  Var_02  C8    N1   C2  C3    63.94  30.0  3
 CCE  Var_03  O7    C5   O4  C3    -0.63  30.0  3
 CCE  Var_04  H8C1  C8   N1  C2   -64.07  30.0  3
 CCE  Var_05  H9C1  C9   N1  C2  -171.53  30.0  3
 CCE  Var_06  H101  C10  N1  C2   -57.12  30.0  3
 CCE  Var_07  H6N1  N6   C5  O4     7.00  30.0  2

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
 CCE  plan-1  O4  0.020
 CCE  plan-1  C5  0.020
 CCE  plan-1  O7  0.020
 CCE  plan-1  N6  0.020

