# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 04:21:36 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)Nc1c(C)cc(C)cc1C
#
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
 B0V  B0V  2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide  ligand  32  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B0V
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
 B0V  N1   N  NH1   0  -0.740  -0.7252  -0.2928  -0.6461
 B0V  C4   C  CR6   0   0.115   1.4155  -1.2673  -0.0708
 B0V  C5   C  CR6   0   0.200   0.6512  -0.1321  -0.3525
 B0V  C6   C  CR6   0   0.134   1.2278   1.1397  -0.3721
 B0V  C7   C  CR16  0  -0.390   2.5841   1.2540  -0.0829
 B0V  C8   C  CH3   0  -0.734   0.4258   2.3635  -0.6997
 B0V  C10  C  CH2   0  -0.255  -3.1016  -0.2462  -0.3306
 B0V  C2   C  CR6   0   0.137   3.3704   0.1457   0.2103
 B0V  C3   C  CR16  0  -0.396   2.7697  -1.1090   0.2016
 B0V  C9   C  C     0   0.481  -1.7145   0.0770   0.1963
 B0V  O1   O  O     0  -0.463  -1.5226   0.6134   1.2694
 B0V  O2   O  O2    0  -0.475  -4.0513   0.1951   0.5849
 B0V  C11  C  CH3   0  -0.400  -5.3631  -0.1042   0.1746
 B0V  C12  C  CH3   0  -0.725   0.7896  -2.6314  -0.0658
 B0V  H1   H  HNH1  0   0.406  -0.9772  -0.7874  -1.4897
 B0V  H2   H  HCR6  0   0.239   3.0391   2.2387  -0.0985
 B0V  H3   H  HCH3  0   0.250  -0.1048   2.7333   0.1789
 B0V  H4   H  HCH3  0   0.247   1.0720   3.1660  -1.0530
 B0V  H5   H  HCH3  0   0.240  -0.3219   2.1669  -1.4678
 B0V  H6   H  HCH2  0   0.240  -3.2292   0.2259  -1.3168
 B0V  H7   H  HCH2  0   0.238  -3.1710  -1.3323  -0.4997
 B0V  H8   H  HCH3  0   0.248   4.9607   0.5365   1.6016
 B0V  H9   H  HCH3  0   0.243   5.3866  -0.6061   0.3360
 B0V  H10  H  HCH3  0   0.243   5.2782   1.1175  -0.0244
 B0V  H11  H  HCR6  0   0.240   3.3679  -1.9884   0.4149
 B0V  H12  H  HCH3  0   0.209  -5.6223   0.3888  -0.7695
 B0V  H13  H  HCH3  0   0.209  -5.5161  -1.1819   0.0456
 B0V  H14  H  HCH3  0   0.238  -6.0429   0.2518   0.9474
 B0V  H15  H  HCH3  0   0.246   0.4223  -2.9134  -1.0545
 B0V  H16  H  HCH3  0   0.249   1.5105  -3.3871   0.2416
 B0V  H17  H  HCH3  0   0.247  -0.0604  -2.6820   0.6163
 B0V  C1   C  CH3   0  -0.724   4.8255   0.3045   0.5431

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
 B0V  C1   C2   single    1.501  0.020  1.501
 B0V  C7   C2   aromatic  1.390  0.020  1.390
 B0V  C7   C6   aromatic  1.392  0.020  1.392
 B0V  C8   C6   single    1.499  0.020  1.499
 B0V  C2   C3   aromatic  1.391  0.020  1.391
 B0V  C6   C5   aromatic  1.397  0.020  1.397
 B0V  C3   C4   aromatic  1.390  0.020  1.390
 B0V  C5   C4   aromatic  1.397  0.020  1.397
 B0V  C5   N1   single    1.417  0.020  1.417
 B0V  O1   C9   double    1.215  0.020  1.215
 B0V  C4   C12  single    1.501  0.020  1.501
 B0V  C9   N1   single    1.351  0.020  1.351
 B0V  C9   C10  single    1.519  0.020  1.519
 B0V  C10  O2   single    1.391  0.020  1.391
 B0V  O2   C11  single    1.407  0.020  1.407
 B0V  N1   H1   single    0.860  0.020  1.020
 B0V  C7   H2   single    0.930  0.020  1.080
 B0V  C8   H3   single    0.970  0.020  1.090
 B0V  C8   H4   single    0.970  0.020  1.090
 B0V  C8   H5   single    0.970  0.020  1.090
 B0V  C10  H6   single    0.970  0.020  1.090
 B0V  C10  H7   single    0.970  0.020  1.090
 B0V  C1   H8   single    0.970  0.020  1.090
 B0V  C1   H9   single    0.970  0.020  1.090
 B0V  C1   H10  single    0.970  0.020  1.090
 B0V  C3   H11  single    0.930  0.020  1.080
 B0V  C11  H12  single    0.970  0.020  1.090
 B0V  C11  H13  single    0.970  0.020  1.090
 B0V  C11  H14  single    0.970  0.020  1.090
 B0V  C12  H15  single    0.970  0.020  1.090
 B0V  C12  H16  single    0.970  0.020  1.090
 B0V  C12  H17  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
 B0V  H1   N1   C9   118.18  3.000
 B0V  H1   N1   C5   118.11  3.000
 B0V  C9   N1   C5   123.46  3.000
 B0V  C12  C4   C3   120.60  3.000
 B0V  C12  C4   C5   120.73  3.000
 B0V  C3   C4   C5   118.67  3.000
 B0V  C6   C5   C4   121.13  3.000
 B0V  C4   C5   N1   118.76  3.000
 B0V  C6   C5   N1   120.10  3.000
 B0V  C8   C6   C7   119.98  3.000
 B0V  C8   C6   C5   121.70  3.000
 B0V  C7   C6   C5   118.32  3.000
 B0V  H2   C7   C2   119.31  3.000
 B0V  H2   C7   C6   118.71  3.000
 B0V  C2   C7   C6   121.98  3.000
 B0V  H5   C8   H4   108.14  3.000
 B0V  H5   C8   H3   107.16  3.000
 B0V  H4   C8   H3   107.46  3.000
 B0V  H5   C8   C6   111.95  3.000
 B0V  H4   C8   C6   110.79  3.000
 B0V  H3   C8   C6   111.15  3.000
 B0V  H7   C10  H6   106.14  3.000
 B0V  H7   C10  O2   111.78  3.000
 B0V  H6   C10  O2   111.99  3.000
 B0V  H7   C10  C9   108.71  3.000
 B0V  H6   C10  C9   108.99  3.000
 B0V  O2   C10  C9   109.13  3.000
 B0V  C3   C2   C1   121.02  3.000
 B0V  C3   C2   C7   118.26  3.000
 B0V  C1   C2   C7   120.71  3.000
 B0V  H11  C3   C2   119.46  3.000
 B0V  H11  C3   C4   118.91  3.000
 B0V  C2   C3   C4   121.63  3.000
 B0V  O1   C9   C10  123.00  3.000
 B0V  C10  C9   N1   113.22  3.000
 B0V  O1   C9   N1   123.78  3.000
 B0V  C11  O2   C10  112.16  3.000
 B0V  H14  C11  H13  108.53  3.000
 B0V  H14  C11  H12  108.45  3.000
 B0V  H13  C11  H12  107.93  3.000
 B0V  H14  C11  O2   107.79  3.000
 B0V  H13  C11  O2   111.95  3.000
 B0V  H12  C11  O2   112.09  3.000
 B0V  H17  C12  H16  107.89  3.000
 B0V  H17  C12  H15  106.98  3.000
 B0V  H16  C12  H15  107.41  3.000
 B0V  H17  C12  C4   111.67  3.000
 B0V  H16  C12  C4   110.84  3.000
 B0V  H15  C12  C4   111.84  3.000
 B0V  H10  C1   H9   108.09  3.000
 B0V  H10  C1   H8   107.14  3.000
 B0V  H9   C1   H8   107.34  3.000
 B0V  H10  C1   C2   111.48  3.000
 B0V  H9   C1   C2   111.64  3.000
 B0V  H8   C1   C2   110.94  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
 B0V  CONST_01  C7   C2   C3  C4      0.00   0.0  0
 B0V  CONST_02  C7   C6   C5  C4      0.00   0.0  0
 B0V  CONST_03  C2   C7   C6  C5      0.00   0.0  0
 B0V  CONST_04  C2   C3   C4  C5      0.00   0.0  0
 B0V  CONST_05  C3   C2   C7  C6      0.00   0.0  0
 B0V  CONST_06  C3   C4   C5  C6      0.00   0.0  0
 B0V  CONST_07  C7   C6   C5  N1    180.00   0.0  0
 B0V  CONST_08  C3   C4   C5  N1    180.00   0.0  0
 B0V  CONST_09  C1   C2   C3  C4    180.00   0.0  0
 B0V  CONST_10  C8   C6   C5  C4    180.00   0.0  0
 B0V  CONST_11  C1   C2   C7  C6    180.00   0.0  0
 B0V  CONST_12  C12  C4   C5  C6    180.00   0.0  0
 B0V  CONST_13  C2   C7   C6  C8    180.00   0.0  0
 B0V  CONST_14  C12  C4   C3  C2    180.00   0.0  0
 B0V  CONST_15  H2   C7   C6  C5    180.00   0.0  0
 B0V  CONST_16  H11  C3   C4  C5    180.00   0.0  0
 B0V  CONST_20  O1   C9   N1  C5      0.00   0.0  0
 B0V  CONST_21  C10  C9   N1  C5    180.00   0.0  0
 B0V  Var_01    H3   C8   C6  C5     83.27  30.0  2
 B0V  Var_02    H15  C12  C4  C5     64.23  30.0  2
 B0V  Var_03    H8   C1   C2  C7     84.46  30.0  2
 B0V  Var_04    O2   C10  C9  N1   -178.69  30.0  3
 B0V  Var_05    H12  C11  O2  C10   -61.87  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
 B0V  plan-1  N1   0.020
 B0V  plan-1  C4   0.020
 B0V  plan-1  C5   0.020
 B0V  plan-1  C6   0.020
 B0V  plan-1  C7   0.020
 B0V  plan-1  C8   0.020
 B0V  plan-1  C2   0.020
 B0V  plan-1  C3   0.020
 B0V  plan-1  C12  0.020
 B0V  plan-1  H2   0.020
 B0V  plan-1  H11  0.020
 B0V  plan-1  C1   0.020
 B0V  plan-2  N1   0.020
 B0V  plan-2  C5   0.020
 B0V  plan-2  C10  0.020
 B0V  plan-2  C9   0.020
 B0V  plan-2  O1   0.020
 B0V  plan-2  H1   0.020

