# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:53:52 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-azanyl-~{N}-(2,6-dimethylphenyl)-~{N}-propan-2-yl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C(=O)CN)c1c(C)cccc1C
#
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
 NV1  NV1  2-azanyl-~{N}-(2,6-dimethylphenyl)-~{N}-propan-2-yl-ethanamide  ligand  36  16  .  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_NV1
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
 NV1  N1   N  NH2   0  -0.789   3.8508  -0.8981   1.0925
 NV1  C2   C  CR16  0  -0.338  -2.8875   0.2175   1.1010
 NV1  C4   C  CR16  0  -0.340  -2.6560  -1.5092  -0.5432
 NV1  C5   C  CR6   0   0.131  -1.3124  -1.1918  -0.7142
 NV1  C7   C  CR6   0   0.214  -0.7741  -0.1257   0.0184
 NV1  C1   C  CR6   0   0.107  -1.5459   0.5663   0.9561
 NV1  C10  C  CH3   0  -0.675  -0.1056   1.3843  -2.2941
 NV1  C11  C  C     0   0.526   1.5250  -0.4850   0.4772
 NV1  C12  C  CH2   0  -0.425   2.9867  -0.2308   0.1451
 NV1  C3   C  CR16  0  -0.224  -3.4451  -0.8026   0.3503
 NV1  C9   C  CH3   0  -0.655   1.1692   2.6437  -0.5519
 NV1  N    N  NT    0  -0.568   0.5900   0.2331  -0.1989
 NV1  O    O  O     0  -0.485   1.2078  -1.3376   1.2903
 NV1  H19  H  HNH2  0   0.344   3.7425  -1.9001   1.0084
 NV1  H18  H  HNH2  0   0.353   4.8111  -0.6995   0.8452
 NV1  H3   H  HCR6  0   0.246  -3.4965   0.7487   1.8230
 NV1  H5   H  HCR6  0   0.245  -3.0845  -2.3252  -1.1134
 NV1  H6   H  HCH3  0   0.257  -0.2215  -2.9788  -1.1518
 NV1  H7   H  HCH3  0   0.250  -1.0304  -2.2815  -2.5460
 NV1  H8   H  HCH3  0   0.239   0.4510  -1.5598  -1.9298
 NV1  H9   H  HCH1  0   0.257   1.8651   0.9633  -1.6620
 NV1  H    H  HCH3  0   0.248  -1.2509   2.6417   1.4567
 NV1  H2   H  HCH3  0   0.252  -1.4122   1.5741   2.8365
 NV1  H1   H  HCH3  0   0.247   0.0914   1.6098   1.9255
 NV1  H14  H  HCH3  0   0.234  -1.0750   1.7119  -1.9175
 NV1  H13  H  HCH3  0   0.248   0.2355   2.1240  -3.0186
 NV1  H15  H  HCH3  0   0.248  -0.2447   0.4452  -2.8270
 NV1  H16  H  HCH2  0   0.258   3.2007   0.8394   0.1744
 NV1  H17  H  HCH2  0   0.240   3.1414  -0.5382  -0.9014
 NV1  H4   H  HCR6  0   0.251  -4.4898  -1.0585   0.4731
 NV1  H11  H  HCH3  0   0.234   1.8610   2.5950   0.2887
 NV1  H10  H  HCH3  0   0.239   1.5966   3.3183  -1.2949
 NV1  H12  H  HCH3  0   0.234   0.2390   3.0866  -0.1981
 NV1  C6   C  CH3   0  -0.741  -0.4811  -2.0361  -1.6373
 NV1  C8   C  CH1   0  -0.124   0.9341   1.2762  -1.1867
 NV1  C    C  CH3   0  -0.739  -0.9910   1.6512   1.8341

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
 NV1  C10  C8   single    1.523  0.020  1.523
 NV1  C9   C8   single    1.526  0.020  1.526
 NV1  C8   N    single    1.477  0.020  1.477
 NV1  C6   C5   single    1.502  0.020  1.502
 NV1  N    C7   single    1.427  0.020  1.427
 NV1  N    C11  single    1.359  0.020  1.359
 NV1  O    C11  double    1.220  0.020  1.220
 NV1  C5   C7   aromatic  1.401  0.020  1.401
 NV1  C5   C4   aromatic  1.391  0.020  1.391
 NV1  C7   C1   aromatic  1.398  0.020  1.398
 NV1  C11  C12  single    1.520  0.020  1.520
 NV1  C4   C3   aromatic  1.386  0.020  1.386
 NV1  C    C1   single    1.502  0.020  1.502
 NV1  C1   C2   aromatic  1.394  0.020  1.394
 NV1  C3   C2   aromatic  1.384  0.020  1.384
 NV1  C12  N1   single    1.446  0.020  1.446
 NV1  N1   H19  single    0.890  0.020  1.040
 NV1  N1   H18  single    0.890  0.020  1.040
 NV1  C2   H3   single    0.930  0.020  1.080
 NV1  C4   H5   single    0.930  0.020  1.080
 NV1  C6   H6   single    0.970  0.020  1.090
 NV1  C6   H7   single    0.970  0.020  1.090
 NV1  C6   H8   single    0.970  0.020  1.090
 NV1  C8   H9   single    0.970  0.020  1.090
 NV1  C    H    single    0.970  0.020  1.090
 NV1  C    H2   single    0.970  0.020  1.090
 NV1  C    H1   single    0.970  0.020  1.090
 NV1  C10  H14  single    0.970  0.020  1.090
 NV1  C10  H13  single    0.970  0.020  1.090
 NV1  C10  H15  single    0.970  0.020  1.090
 NV1  C12  H16  single    0.970  0.020  1.090
 NV1  C12  H17  single    0.970  0.020  1.090
 NV1  C3   H4   single    0.930  0.020  1.080
 NV1  C9   H11  single    0.970  0.020  1.090
 NV1  C9   H10  single    0.970  0.020  1.090
 NV1  C9   H12  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
 NV1  H18  N1   H19  106.01  3.000
 NV1  H18  N1   C12  108.46  3.000
 NV1  H19  N1   C12  109.81  3.000
 NV1  H3   C2   C3   119.76  3.000
 NV1  H3   C2   C1   119.18  3.000
 NV1  C3   C2   C1   121.06  3.000
 NV1  H5   C4   C3   119.87  3.000
 NV1  H5   C4   C5   119.27  3.000
 NV1  C3   C4   C5   120.86  3.000
 NV1  C6   C5   C7   122.44  3.000
 NV1  C7   C5   C4   118.72  3.000
 NV1  C6   C5   C4   118.80  3.000
 NV1  N    C7   C1   120.36  3.000
 NV1  C1   C7   C5   121.02  3.000
 NV1  N    C7   C5   118.61  3.000
 NV1  C    C1   C7   123.08  3.000
 NV1  C    C1   C2   118.40  3.000
 NV1  C7   C1   C2   118.51  3.000
 NV1  H15  C10  H13  107.45  3.000
 NV1  H15  C10  H14  108.34  3.000
 NV1  H13  C10  H14  107.69  3.000
 NV1  H15  C10  C8   112.45  3.000
 NV1  H13  C10  C8   108.53  3.000
 NV1  H14  C10  C8   112.16  3.000
 NV1  O    C11  N    121.46  3.000
 NV1  O    C11  C12  120.82  3.000
 NV1  N    C11  C12  117.68  3.000
 NV1  H17  C12  H16  105.75  3.000
 NV1  H17  C12  C11  107.20  3.000
 NV1  H16  C12  C11  110.27  3.000
 NV1  H17  C12  N1   114.20  3.000
 NV1  H16  C12  N1   108.53  3.000
 NV1  C11  C12  N1   110.75  3.000
 NV1  H4   C3   C4   120.14  3.000
 NV1  H4   C3   C2   120.11  3.000
 NV1  C4   C3   C2   119.75  3.000
 NV1  H12  C9   H10  107.72  3.000
 NV1  H12  C9   H11  108.04  3.000
 NV1  H10  C9   H11  107.72  3.000
 NV1  H12  C9   C8   111.59  3.000
 NV1  H10  C9   C8   109.35  3.000
 NV1  H11  C9   C8   112.25  3.000
 NV1  C11  N    C8   123.06  3.000
 NV1  C11  N    C7   116.68  3.000
 NV1  C8   N    C7   120.13  3.000
 NV1  H8   C6   H7   107.85  3.000
 NV1  H8   C6   H6   107.10  3.000
 NV1  H7   C6   H6   107.23  3.000
 NV1  H8   C6   C5   113.19  3.000
 NV1  H7   C6   C5   111.10  3.000
 NV1  H6   C6   C5   110.11  3.000
 NV1  H9   C8   N    106.71  3.000
 NV1  H9   C8   C9   107.86  3.000
 NV1  N    C8   C9   112.99  3.000
 NV1  H9   C8   C10  106.63  3.000
 NV1  N    C8   C10  112.17  3.000
 NV1  C9   C8   C10  110.12  3.000
 NV1  H1   C    H2   107.74  3.000
 NV1  H1   C    H    107.50  3.000
 NV1  H2   C    H    106.87  3.000
 NV1  H1   C    C1   112.92  3.000
 NV1  H2   C    C1   110.11  3.000
 NV1  H    C    C1   111.43  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
 NV1  CONST_01  C5   C7   C1   C2     0.00   0.0  0
 NV1  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 NV1  CONST_03  C1   C7   C5   C4     0.00   0.0  0
 NV1  CONST_04  C1   C2   C3   C4     0.00   0.0  0
 NV1  CONST_05  C3   C4   C5   C7     0.00   0.0  0
 NV1  CONST_06  C3   C2   C1   C7     0.00   0.0  0
 NV1  CONST_07  N    C7   C1   C2   180.00   0.0  0
 NV1  CONST_08  N    C7   C5   C4   180.00   0.0  0
 NV1  CONST_09  C    C1   C7   C5   180.00   0.0  0
 NV1  CONST_10  C1   C7   C5   C6   180.00   0.0  0
 NV1  CONST_11  C3   C4   C5   C6   180.00   0.0  0
 NV1  CONST_12  C3   C2   C1   C    180.00   0.0  0
 NV1  CONST_13  H5   C4   C3   C2   180.00   0.0  0
 NV1  CONST_14  H3   C2   C3   C4   180.00   0.0  0
 NV1  CONST_15  H4   C3   C4   C5   180.00   0.0  0
 NV1  CONST_20  O    C11  N    C7     0.00   0.0  0
 NV1  CONST_21  C12  C11  N    C7   180.00   0.0  0
 NV1  CONST_22  O    C11  N    C8   180.00   0.0  0
 NV1  CONST_23  C12  C11  N    C8     0.00   0.0  0
 NV1  Var_01    H    C    C1   C2   -80.16  30.0  2
 NV1  Var_02    H6   C6   C5   C4   -76.82  30.0  2
 NV1  Var_03    C10  C8   N    C7   -27.03  30.0  3
 NV1  Var_04    N    C11  C12  N1   170.45  30.0  1
 NV1  Var_05    H11  C9   C8   C10  176.33  30.0  3
 NV1  Var_06    H19  N1   C12  C11   65.09  30.0  3
 NV1  Var_07    H14  C10  C8   C9   -62.19  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
 NV1  plan-1  C2   0.020
 NV1  plan-1  C4   0.020
 NV1  plan-1  C5   0.020
 NV1  plan-1  C7   0.020
 NV1  plan-1  C1   0.020
 NV1  plan-1  C3   0.020
 NV1  plan-1  N    0.020
 NV1  plan-1  H3   0.020
 NV1  plan-1  H5   0.020
 NV1  plan-1  H4   0.020
 NV1  plan-1  C6   0.020
 NV1  plan-1  C    0.020
 NV1  plan-2  C7   0.020
 NV1  plan-2  C11  0.020
 NV1  plan-2  C12  0.020
 NV1  plan-2  N    0.020
 NV1  plan-2  O    0.020
 NV1  plan-2  C8   0.020

