# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 15:18:23 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: N,N,N-trimethyl(phenyl)methanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)Cc1ccccc1
#
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
 E00  E00  "benzyltrimethylammonium"
  ligand  27  11  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E00
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
 E00  C7   C  CR16  0  -0.251  5.3428  19.5787  38.1037
 E00  C8   C  CR16  0  -0.239  6.3982  20.4778  38.1783
 E00  C9   C  CR16  0  -0.285  7.1222  20.7947  37.0380
 E00  C1   C  CH3   0  -0.549  7.1141  22.9782  34.5736
 E00  C5   C  CR16  0  -0.283  5.7434  19.3091  35.7490
 E00  C6   C  CR16  0  -0.240  5.0186  18.9911  36.8882
 E00  C4   C  CR6   0   0.091  6.7915  20.2255  35.8100
 E00  C3   C  CH2   0  -0.410  7.5887  20.5459  34.5826
 E00  C2   C  CH3   0  -0.544  7.9628  21.8781  32.5875
 E00  N    N  NT    1  -0.376  7.0742  21.7226  33.7752
 E00  C    C  CH3   0  -0.549  5.6820  21.4828  33.3053
 E00  H1   H  HCR6  0   0.263  4.7805  19.3282  38.9938
 E00  H2   H  HCR6  0   0.263  6.6642  20.9265  39.1262
 E00  H3   H  HCR6  0   0.268  7.9558  21.4838  37.1067
 E00  H4   H  HCH3  0   0.298  6.4418  22.8957  35.4224
 E00  H5   H  HCH3  0   0.294  8.1307  23.1517  34.9184
 E00  H6   H  HCH3  0   0.300  6.7952  23.8020  33.9399
 E00  H7   H  HCR6  0   0.268  5.4954  18.8357  34.8064
 E00  H8   H  HCR6  0   0.263  4.2068  18.2783  36.8272
 E00  H9   H  HCH2  0   0.320  7.6015  19.6990  33.8968
 E00  H10  H  HCH2  0   0.320  8.6198  20.7906  34.8385
 E00  H11  H  HCH3  0   0.295  8.9798  22.0591  32.9254
 E00  H12  H  HCH3  0   0.296  7.9246  20.9690  31.9928
 E00  H13  H  HCH3  0   0.296  7.6153  22.7209  31.9964
 E00  H14  H  HCH3  0   0.298  5.0140  21.4079  34.1580
 E00  H15  H  HCH3  0   0.300  5.3796  22.3198  32.6814
 E00  H16  H  HCH3  0   0.295  5.6547  20.5626  32.7266

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
 E00  C2  N    single    1.491  0.020  1.491
 E00  N   C    single    1.489  0.020  1.489
 E00  N   C1   single    1.488  0.020  1.488
 E00  N   C3   single    1.517  0.020  1.517
 E00  C3  C4   single    1.498  0.020  1.498
 E00  C5  C4   aromatic  1.394  0.020  1.394
 E00  C5  C6   aromatic  1.387  0.020  1.387
 E00  C4  C9   aromatic  1.393  0.020  1.393
 E00  C6  C7   aromatic  1.389  0.020  1.389
 E00  C9  C8   aromatic  1.387  0.020  1.387
 E00  C7  C8   aromatic  1.388  0.020  1.388
 E00  C7  H1   single    0.930  0.020  1.080
 E00  C8  H2   single    0.930  0.020  1.080
 E00  C9  H3   single    0.930  0.020  1.080
 E00  C1  H4   single    0.970  0.020  1.090
 E00  C1  H5   single    0.970  0.020  1.090
 E00  C1  H6   single    0.970  0.020  1.090
 E00  C5  H7   single    0.930  0.020  1.080
 E00  C6  H8   single    0.930  0.020  1.080
 E00  C3  H9   single    0.970  0.020  1.090
 E00  C3  H10  single    0.970  0.020  1.090
 E00  C2  H11  single    0.970  0.020  1.090
 E00  C2  H12  single    0.970  0.020  1.090
 E00  C2  H13  single    0.970  0.020  1.090
 E00  C   H14  single    0.970  0.020  1.090
 E00  C   H15  single    0.970  0.020  1.090
 E00  C   H16  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
 E00  H1   C7  C6   120.05  3.000
 E00  H1   C7  C8   120.05  3.000
 E00  C6   C7  C8   119.90  3.000
 E00  H2   C8  C9   119.81  3.000
 E00  H2   C8  C7   120.16  3.000
 E00  C9   C8  C7   120.03  3.000
 E00  H3   C9  C4   119.88  3.000
 E00  H3   C9  C8   119.64  3.000
 E00  C4   C9  C8   120.48  3.000
 E00  H6   C1  H5   109.77  3.000
 E00  H6   C1  H4   109.36  3.000
 E00  H5   C1  H4   110.06  3.000
 E00  H6   C1  N    108.58  3.000
 E00  H5   C1  N    109.25  3.000
 E00  H4   C1  N    109.79  3.000
 E00  H7   C5  C4   119.83  3.000
 E00  H7   C5  C6   119.65  3.000
 E00  C4   C5  C6   120.52  3.000
 E00  H8   C6  C5   119.79  3.000
 E00  H8   C6  C7   120.21  3.000
 E00  C5   C6  C7   120.00  3.000
 E00  C3   C4  C5   120.33  3.000
 E00  C5   C4  C9   119.06  3.000
 E00  C3   C4  C9   120.55  3.000
 E00  H10  C3  H9   108.12  3.000
 E00  H10  C3  N    105.76  3.000
 E00  H9   C3  N    105.77  3.000
 E00  H10  C3  C4   111.04  3.000
 E00  H9   C3  C4   110.83  3.000
 E00  N    C3  C4   114.92  3.000
 E00  H13  C2  H12  109.87  3.000
 E00  H13  C2  H11  109.83  3.000
 E00  H12  C2  H11  110.01  3.000
 E00  H13  C2  N    108.88  3.000
 E00  H12  C2  N    109.12  3.000
 E00  H11  C2  N    109.11  3.000
 E00  C    N   C2   108.82  3.000
 E00  C    N   C3   111.11  3.000
 E00  C2   N   C3   107.61  3.000
 E00  C3   N   C1   111.08  3.000
 E00  C    N   C1   109.28  3.000
 E00  C2   N   C1   108.86  3.000
 E00  H16  C   H15  109.83  3.000
 E00  H16  C   H14  110.12  3.000
 E00  H15  C   H14  109.43  3.000
 E00  H16  C   N    109.13  3.000
 E00  H15  C   N    108.51  3.000
 E00  H14  C   N    109.79  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
 E00  CONST_01  C4   C5  C6  C7     0.00   0.0  0
 E00  CONST_02  C4   C9  C8  C7     0.00   0.0  0
 E00  CONST_03  C5   C4  C9  C8     0.00   0.0  0
 E00  CONST_04  C5   C6  C7  C8     0.00   0.0  0
 E00  CONST_05  C6   C5  C4  C9     0.00   0.0  0
 E00  CONST_06  C6   C7  C8  C9     0.00   0.0  0
 E00  CONST_07  C3   C4  C9  C8   180.00   0.0  0
 E00  CONST_08  C3   C4  C5  C6   180.00   0.0  0
 E00  CONST_09  H7   C5  C6  C7   180.00   0.0  0
 E00  CONST_10  H3   C9  C8  C7   180.00   0.0  0
 E00  CONST_11  H8   C6  C7  C8   180.00   0.0  0
 E00  CONST_12  H7   C5  C4  C9   180.00   0.0  0
 E00  CONST_13  H1   C7  C8  C9   180.00   0.0  0
 E00  CONST_14  H3   C9  C4  C5   180.00   0.0  0
 E00  CONST_15  H1   C7  C6  C5   180.00   0.0  0
 E00  CONST_16  H2   C8  C7  C6   180.00   0.0  0
 E00  CONST_17  H8   C6  C5  C4   180.00   0.0  0
 E00  CONST_18  H2   C8  C9  C4   180.00   0.0  0
 E00  Var_01    N    C3  C4  C9   -91.35  30.0  2
 E00  Var_02    N    C3  C4  C5    91.38  30.0  2
 E00  Var_03    H9   C3  C4  C9   148.82  30.0  2
 E00  Var_04    H10  C3  C4  C9    28.62  30.0  2
 E00  Var_05    H9   C3  C4  C5   -28.45  30.0  2
 E00  Var_06    H10  C3  C4  C5  -148.65  30.0  2
 E00  Var_07    C4   C3  N   C1    62.07  30.0  3
 E00  Var_08    C2   N   C3  C4  -178.86  30.0  3
 E00  Var_09    C    N   C3  C4   -59.82  30.0  3
 E00  Var_10    H11  C2  N   C1    60.66  30.0  3
 E00  Var_11    H12  C2  N   C1  -179.11  30.0  3
 E00  Var_12    H13  C2  N   C1   -59.20  30.0  3
 E00  Var_13    H14  C   N   C1   -58.93  30.0  3
 E00  Var_14    H15  C   N   C1    60.63  30.0  3
 E00  Var_15    H16  C   N   C1  -179.72  30.0  3
 E00  Var_16    H9   C3  N   C1  -175.34  30.0  3
 E00  Var_17    H10  C3  N   C1   -60.79  30.0  3
 E00  Var_18    H11  C2  N   C3   -59.82  30.0  3
 E00  Var_19    H12  C2  N   C3    60.41  30.0  3
 E00  Var_20    H13  C2  N   C3  -179.68  30.0  3
 E00  Var_21    H14  C   N   C3    64.00  30.0  3
 E00  Var_22    H15  C   N   C3  -176.44  30.0  3
 E00  Var_23    H16  C   N   C3   -56.79  30.0  3
 E00  Var_24    H4   C1  N   C3   -63.86  30.0  3
 E00  Var_25    H5   C1  N   C3    56.92  30.0  3
 E00  Var_26    H6   C1  N   C3   176.62  30.0  3
 E00  Var_27    H14  C   N   C2  -177.68  30.0  3
 E00  Var_28    H15  C   N   C2   -58.13  30.0  3
 E00  Var_29    H16  C   N   C2    61.53  30.0  3
 E00  Var_30    H4   C1  N   C2   177.82  30.0  3
 E00  Var_31    H5   C1  N   C2   -61.40  30.0  3
 E00  Var_32    H6   C1  N   C2    58.30  30.0  3
 E00  Var_33    H9   C3  N   C2   -56.27  30.0  3
 E00  Var_34    H10  C3  N   C2    58.28  30.0  3
 E00  Var_35    H11  C2  N   C    179.68  30.0  3
 E00  Var_36    H12  C2  N   C    -60.09  30.0  3
 E00  Var_37    H13  C2  N   C     59.82  30.0  3
 E00  Var_38    H4   C1  N   C     59.09  30.0  3
 E00  Var_39    H5   C1  N   C    179.88  30.0  3
 E00  Var_40    H6   C1  N   C    -60.43  30.0  3
 E00  Var_41    H9   C3  N   C     62.77  30.0  3
 E00  Var_42    H10  C3  N   C    177.32  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
 E00  plan-1  C7  0.020
 E00  plan-1  C8  0.020
 E00  plan-1  C9  0.020
 E00  plan-1  C5  0.020
 E00  plan-1  C6  0.020
 E00  plan-1  C4  0.020
 E00  plan-1  C3  0.020
 E00  plan-1  H1  0.020
 E00  plan-1  H2  0.020
 E00  plan-1  H3  0.020
 E00  plan-1  H7  0.020
 E00  plan-1  H8  0.020

