# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 05:58:03 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-{[(2-methylpropyl)amino]methyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CNCc1ccc(cc1)C(O)=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
 MN7  MN7  '4-{[(2-methylpropyl)amino]methyl}benzoic acid'  ligand  32  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MN7
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
 MN7  C1    C  CR6   0  -0.097   0.0198   0.0305  -2.8091
 MN7  C     C  C     0   0.528   0.4282   0.2650  -4.2133
 MN7  O1    O  O     0  -0.443   1.5328   0.6291  -4.5429
 MN7  O2    O  OH1   0  -0.595  -0.5445   0.0308  -5.0845
 MN7  C2    C  CR16  0  -0.239   0.9606   0.2282  -1.8002
 MN7  C3    C  CR16  0  -0.288   0.6260   0.0174  -0.4738
 MN7  C4    C  CR6   0   0.077  -0.6579  -0.3948  -0.1223
 MN7  C5    C  CR16  0  -0.289  -1.5970  -0.5827  -1.1340
 MN7  C6    C  CR16  0  -0.245  -1.2677  -0.3787  -2.4631
 MN7  C7    C  CH2   0  -0.296  -1.0297  -0.6712   1.3106
 MN7  N8    N  NH1   0  -0.594  -0.2603   0.1177   2.2439
 MN7  C9    C  CH2   0  -0.230  -0.5031  -0.2396   3.6274
 MN7  C10   C  CH1   0  -0.265   0.3313   0.5967   4.5936
 MN7  C11   C  CH3   0  -0.653  -0.0191   0.2251   6.0307
 MN7  C12   C  CH3   0  -0.646   1.8249   0.4378   4.3351
 MN7  HO2   H  HOH1  0   0.487  -0.2259   0.1931  -5.9847
 MN7  H2    H  HCR6  0   0.262   1.9628   0.5471  -2.0538
 MN7  H3    H  HCR6  0   0.259   1.3647   0.1749   0.3009
 MN7  H5    H  HCR6  0   0.256  -2.6035  -0.8922  -0.8791
 MN7  H6    H  HCR6  0   0.265  -2.0233  -0.5349  -3.2205
 MN7  H71   H  HCH2  0   0.248  -0.8267  -1.7287   1.5144
 MN7  H72   H  HCH2  0   0.215  -2.1183  -0.5521   1.4271
 MN7  HN8   H  HNH1  0   0.341  -0.4817   1.0981   2.1112
 MN7  H91   H  HCH2  0   0.210  -0.2439  -1.2972   3.7562
 MN7  H92   H  HCH2  0   0.194  -1.5670  -0.1486   3.9032
 MN7  H10   H  HCH1  0   0.215   0.0631   1.6503   4.4431
 MN7  H111  H  HCH3  0   0.228   0.5359   0.8347   6.7449
 MN7  H112  H  HCH3  0   0.224  -1.0826   0.3648   6.2329
 MN7  H113  H  HCH3  0   0.214   0.2232  -0.8212   6.2311
 MN7  H121  H  HCH3  0   0.208   2.1376  -0.5969   4.5006
 MN7  H122  H  HCH3  0   0.230   2.0835   0.7018   3.3105
 MN7  H123  H  HCH3  0   0.220   2.4097   1.0706   5.0047

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
 MN7  C1   C     single    1.481  0.020  1.481
 MN7  C1   C2    aromatic  1.394  0.020  1.394
 MN7  C1   C6    aromatic  1.395  0.020  1.395
 MN7  C    O1    double    1.209  0.020  1.209
 MN7  C    O2    single    1.327  0.020  1.327
 MN7  O2   HO2   single    0.850  0.020  0.980
 MN7  C2   C3    aromatic  1.384  0.020  1.384
 MN7  C2   H2    single    0.930  0.020  1.080
 MN7  C3   C4    aromatic  1.394  0.020  1.394
 MN7  C3   H3    single    0.930  0.020  1.080
 MN7  C4   C5    aromatic  1.393  0.020  1.393
 MN7  C4   C7    single    1.506  0.020  1.506
 MN7  C5   C6    aromatic  1.384  0.020  1.384
 MN7  C5   H5    single    0.930  0.020  1.080
 MN7  C6   H6    single    0.930  0.020  1.080
 MN7  C7   N8    single    1.444  0.020  1.444
 MN7  C7   H71   single    0.970  0.020  1.090
 MN7  C7   H72   single    0.970  0.020  1.090
 MN7  N8   C9    single    1.449  0.020  1.449
 MN7  N8   HN8   single    0.890  0.020  1.040
 MN7  C9   C10   single    1.526  0.020  1.526
 MN7  C9   H91   single    0.970  0.020  1.090
 MN7  C9   H92   single    0.970  0.020  1.090
 MN7  C10  C11   single    1.525  0.020  1.525
 MN7  C10  C12   single    1.524  0.020  1.524
 MN7  C10  H10   single    0.970  0.020  1.090
 MN7  C11  H111  single    0.970  0.020  1.090
 MN7  C11  H112  single    0.970  0.020  1.090
 MN7  C11  H113  single    0.970  0.020  1.090
 MN7  C12  H121  single    0.970  0.020  1.090
 MN7  C12  H122  single    0.970  0.020  1.090
 MN7  C12  H123  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
 MN7  C6    C1   C2    119.03  3.000
 MN7  C6    C1   C     122.43  3.000
 MN7  C2    C1   C     118.54  3.000
 MN7  O2    C    O1    122.96  3.000
 MN7  O2    C    C1    113.11  3.000
 MN7  O1    C    C1    123.93  3.000
 MN7  HO2   O2   C     109.85  3.000
 MN7  H2    C2   C3    119.57  3.000
 MN7  H2    C2   C1    119.83  3.000
 MN7  C3    C2   C1    120.59  3.000
 MN7  H3    C3   C4    119.44  3.000
 MN7  H3    C3   C2    119.93  3.000
 MN7  C4    C3   C2    120.63  3.000
 MN7  C7    C4   C5    119.99  3.000
 MN7  C7    C4   C3    121.45  3.000
 MN7  C5    C4   C3    118.55  3.000
 MN7  H5    C5   C6    119.27  3.000
 MN7  H5    C5   C4    119.60  3.000
 MN7  C6    C5   C4    121.13  3.000
 MN7  H6    C6   C5    119.01  3.000
 MN7  H6    C6   C1    120.92  3.000
 MN7  C5    C6   C1    120.07  3.000
 MN7  H72   C7   H71   105.53  3.000
 MN7  H72   C7   N8    113.53  3.000
 MN7  H71   C7   N8    107.96  3.000
 MN7  H72   C7   C4    108.96  3.000
 MN7  H71   C7   C4    107.96  3.000
 MN7  N8    C7   C4    112.53  3.000
 MN7  HN8   N8   C9    109.07  3.000
 MN7  HN8   N8   C7    109.11  3.000
 MN7  C9    N8   C7    113.14  3.000
 MN7  H92   C9   H91   106.16  3.000
 MN7  H92   C9   C10   108.89  3.000
 MN7  H91   C9   C10   108.96  3.000
 MN7  H92   C9   N8    112.33  3.000
 MN7  H91   C9   N8    108.08  3.000
 MN7  C10   C9   N8    112.19  3.000
 MN7  H10   C10  C12   108.44  3.000
 MN7  H10   C10  C11   107.87  3.000
 MN7  C12   C10  C11   111.07  3.000
 MN7  H10   C10  C9    107.80  3.000
 MN7  C12   C10  C9    111.80  3.000
 MN7  C11   C10  C9    109.72  3.000
 MN7  H113  C11  H112  107.73  3.000
 MN7  H113  C11  H111  107.59  3.000
 MN7  H112  C11  H111  107.63  3.000
 MN7  H113  C11  C10   110.81  3.000
 MN7  H112  C11  C10   111.55  3.000
 MN7  H111  C11  C10   111.35  3.000
 MN7  H123  C12  H122  108.02  3.000
 MN7  H123  C12  H121  107.62  3.000
 MN7  H122  C12  H121  107.68  3.000
 MN7  H123  C12  C10   111.14  3.000
 MN7  H122  C12  C10   111.53  3.000
 MN7  H121  C12  C10   110.68  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
 MN7  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 MN7  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 MN7  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 MN7  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 MN7  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 MN7  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 MN7  CONST_07  C3    C2   C1   C    180.00   0.0  0
 MN7  CONST_08  C5    C6   C1   C    180.00   0.0  0
 MN7  CONST_09  C7    C4   C3   C2   180.00   0.0  0
 MN7  CONST_10  C7    C4   C5   C6   180.00   0.0  0
 MN7  CONST_11  H3    C3   C2   C1   180.00   0.0  0
 MN7  CONST_12  H5    C5   C6   C1   180.00   0.0  0
 MN7  CONST_13  H6    C6   C1   C2   180.00   0.0  0
 MN7  CONST_14  H2    C2   C3   C4   180.00   0.0  0
 MN7  CONST_15  HO2   O2   C    C1   180.00   0.0  0
 MN7  Var_01    C2    C1   C    O1    -0.53  30.0  3
 MN7  Var_02    N8    C7   C4   C3    28.98  30.0  2
 MN7  Var_03    C9    N8   C7   C4  -173.73  30.0  3
 MN7  Var_04    C10   C9   N8   C7   179.40  30.0  3
 MN7  Var_05    C11   C10  C9   N8   177.14  30.0  3
 MN7  Var_06    H111  C11  C10  C9  -177.86  30.0  3
 MN7  Var_07    H121  C12  C10  C9   -62.77  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
 MN7  plan-1  C1   0.020
 MN7  plan-1  C    0.020
 MN7  plan-1  C2   0.020
 MN7  plan-1  C3   0.020
 MN7  plan-1  C4   0.020
 MN7  plan-1  C5   0.020
 MN7  plan-1  C6   0.020
 MN7  plan-1  C7   0.020
 MN7  plan-1  H2   0.020
 MN7  plan-1  H3   0.020
 MN7  plan-1  H5   0.020
 MN7  plan-1  H6   0.020
 MN7  plan-2  C1   0.020
 MN7  plan-2  C    0.020
 MN7  plan-2  O1   0.020
 MN7  plan-2  O2   0.020
 MN7  plan-2  HO2  0.020

