# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:37:12 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2~{S})-1-(1,3-benzodioxol-5-ylmethylamino)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CNCc1ccc2[oH]coc2c1
#
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
 GOV  GOV  (2~{S})-1-(1,3-benzodioxol-5-ylmethylamino)propan-2-ol  ligand  30  15  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GOV
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
 GOV  C4   C  CR6   0   0.066   0.4064   0.2957   0.3904
 GOV  C5   C  CR16  0  -0.279   0.6821   1.1961  -0.6348
 GOV  C6   C  CR16  0  -0.367   1.9533   1.3038  -1.1759
 GOV  C7   C  CR56  0   0.287   2.9959   0.5114  -0.7037
 GOV  C8   C  CR56  0   0.319   2.7110  -0.3854   0.3196
 GOV  C10  C  CR15  0  -0.156   4.6421  -0.7054   1.5154
 GOV  N    N  NH1   0  -0.599  -2.0026   0.1988  -0.0149
 GOV  C    C  CH3   0  -0.686  -5.7981   0.2293   0.0871
 GOV  O    O  O     0  -0.370   3.7160  -1.2331   0.7745
 GOV  C1   C  CH1   0   0.020  -4.4067   0.1438  -0.5208
 GOV  C2   C  CH2   0  -0.257  -3.3350   0.1627   0.5536
 GOV  C3   C  CH2   0  -0.310  -0.9675   0.1996   0.9980
 GOV  C9   C  CR16  0  -0.376   1.4449  -0.5024   0.8560
 GOV  O1   O  O     0  -0.618   4.2498   0.5536  -1.1834
 GOV  O2   O  OH1   0  -0.678  -4.2309  -1.0516  -1.2624
 GOV  H1   H  HCR6  0   0.256  -0.1102   1.8212  -1.0251
 GOV  H2   H  HCR6  0   0.279   2.1394   2.0109  -1.9761
 GOV  H3   H  HCR5  0   0.176   5.3094  -1.5660   1.7185
 GOV  H4   H  HNH1  0   0.342  -1.8763  -0.6078  -0.6148
 GOV  H7   H  HCH3  0   0.225  -5.9261   1.1685   0.6269
 GOV  H8   H  HCH3  0   0.235  -6.5672   0.1880  -0.6860
 GOV  H9   H  HCH1  0   0.199  -4.2506   1.0175  -1.1690
 GOV  H10  H  HCH2  0   0.191  -3.4892  -0.6953   1.2301
 GOV  H11  H  HCH2  0   0.225  -3.4742   1.0604   1.1629
 GOV  H12  H  HCH2  0   0.214  -1.0091  -0.6806   1.6581
 GOV  H13  H  HCH2  0   0.238  -1.1352   1.0655   1.6479
 GOV  H14  H  HCR6  0   0.272   1.2714  -1.2280   1.6425
 GOV  H15  H  HOH1  0   0.451  -4.8136  -1.0237  -2.0275
 GOV  H5   H  H     0   0.481   4.3112   1.1875  -1.9070
 GOV  H6   H  HCH3  0   0.223  -5.9758  -0.5901   0.7866

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
 GOV  O2   C1   single    1.418  0.020  1.418
 GOV  C2   C1   single    1.518  0.020  1.518
 GOV  C2   N    single    1.449  0.020  1.449
 GOV  O    C10  aromatic  1.298  0.020  1.298
 GOV  O    C8   aromatic  1.391  0.020  1.391
 GOV  C10  O1   aromatic  3.004  0.020  3.004
 GOV  C1   C    single    1.521  0.020  1.521
 GOV  C8   C9   aromatic  1.380  0.020  1.380
 GOV  C8   C7   aromatic  1.390  0.020  1.390
 GOV  O1   C7   aromatic  1.343  0.020  1.343
 GOV  C9   C4   aromatic  1.390  0.020  1.390
 GOV  N    C3   single    1.448  0.020  1.448
 GOV  C7   C6   aromatic  1.392  0.020  1.392
 GOV  C4   C3   single    1.505  0.020  1.505
 GOV  C4   C5   aromatic  1.392  0.020  1.392
 GOV  C6   C5   aromatic  1.386  0.020  1.386
 GOV  C5   H1   single    0.929  0.020  1.085
 GOV  C6   H2   single    0.929  0.020  1.085
 GOV  C10  H3   single    0.929  0.020  1.085
 GOV  N    H4   single    0.868  0.020  1.013
 GOV  C    H6   single    0.939  0.020  1.096
 GOV  C    H7   single    0.939  0.020  1.096
 GOV  C    H8   single    0.939  0.020  1.096
 GOV  C1   H9   single    0.939  0.020  1.096
 GOV  C2   H10  single    0.939  0.020  1.096
 GOV  C2   H11  single    0.939  0.020  1.096
 GOV  C3   H12  single    0.939  0.020  1.096
 GOV  C3   H13  single    0.939  0.020  1.096
 GOV  C9   H14  single    0.929  0.020  1.085
 GOV  O2   H15  single    0.832  0.020  0.971
 GOV  O1   H5   single    0.943  0.020  1.000

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
 GOV  C9   C4   C3   120.67  3.000
 GOV  C3   C4   C5   121.29  3.000
 GOV  C9   C4   C5   118.04  3.000
 GOV  H1   C5   C6   119.08  3.000
 GOV  H1   C5   C4   119.62  3.000
 GOV  C6   C5   C4   121.30  3.000
 GOV  H2   C6   C7   119.55  3.000
 GOV  H2   C6   C5   119.76  3.000
 GOV  C7   C6   C5   120.69  3.000
 GOV  O1   C7   C8   118.32  3.000
 GOV  O1   C7   C6   124.07  3.000
 GOV  C8   C7   C6   117.61  3.000
 GOV  C9   C8   O    118.95  3.000
 GOV  C9   C8   C7   121.93  3.000
 GOV  O    C8   C7   119.06  3.000
 GOV  H3   C10  O1   124.68  3.000
 GOV  H3   C10  O    102.62  3.000
 GOV  O1   C10  O     64.18  3.000
 GOV  H4   N    C3   109.00  3.000
 GOV  H4   N    C2   109.09  3.000
 GOV  C3   N    C2   112.51  3.000
 GOV  H8   C    H7   107.49  3.000
 GOV  H8   C    H6   108.11  3.000
 GOV  H7   C    H6   108.06  3.000
 GOV  H8   C    C1   111.07  3.000
 GOV  H7   C    C1   110.70  3.000
 GOV  H6   C    C1   111.27  3.000
 GOV  C10  O    C8   117.02  3.000
 GOV  H9   C1   O2   110.13  3.000
 GOV  H9   C1   C2   107.90  3.000
 GOV  O2   C1   C2   107.05  3.000
 GOV  H9   C1   C    108.73  3.000
 GOV  C2   C1   C    111.25  3.000
 GOV  O2   C1   C    111.71  3.000
 GOV  H11  C2   H10  106.18  3.000
 GOV  H11  C2   C1   108.34  3.000
 GOV  H10  C2   C1   109.01  3.000
 GOV  H11  C2   N    108.37  3.000
 GOV  H10  C2   N    112.86  3.000
 GOV  C1   C2   N    111.83  3.000
 GOV  H13  C3   H12  105.69  3.000
 GOV  H13  C3   N    107.82  3.000
 GOV  H12  C3   N    113.07  3.000
 GOV  H13  C3   C4   109.19  3.000
 GOV  H12  C3   C4   109.12  3.000
 GOV  N    C3   C4   111.72  3.000
 GOV  H14  C9   C8   119.05  3.000
 GOV  H14  C9   C4   120.51  3.000
 GOV  C8   C9   C4   120.43  3.000
 GOV  H5   O1   C10  160.35  3.000
 GOV  H5   O1   C7   110.37  3.000
 GOV  C10  O1   C7    77.75  3.000
 GOV  H15  O2   C1   108.45  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
 GOV  CONST_01  O    C8  C9  C4   180.00   0.0  0
 GOV  CONST_02  C7   C8  C9  C4     0.00   0.0  0
 GOV  CONST_03  C7   C6  C5  C4     0.00   0.0  0
 GOV  CONST_04  C8   C9  C4  C5     0.00   0.0  0
 GOV  CONST_05  C8   C7  C6  C5     0.00   0.0  0
 GOV  CONST_06  O1   C7  C6  C5   180.00   0.0  0
 GOV  CONST_07  O    C8  C7  C6   180.00   0.0  0
 GOV  CONST_08  C9   C8  C7  C6     0.00   0.0  0
 GOV  CONST_10  C9   C4  C5  C6     0.00   0.0  0
 GOV  CONST_16  O1   C7  C8  O      0.00   0.0  0
 GOV  CONST_17  O1   C7  C8  C9   180.00   0.0  0
 GOV  CONST_18  C3   C4  C5  C6   180.00   0.0  0
 GOV  CONST_19  C3   C4  C9  C8   180.00   0.0  0
 GOV  CONST_20  H2   C6  C5  C4   180.00   0.0  0
 GOV  CONST_21  H14  C9  C4  C5   180.00   0.0  0
 GOV  CONST_22  H5   O1  C7  C6     0.00   0.0  0
 GOV  CONST_24  H1   C5  C6  C7   180.00   0.0  0
 GOV  Var_01    N    C3  C4  C5    44.59  30.0  2
 GOV  Var_02    C2   N   C3  C4  -177.61  30.0  1
 GOV  Var_03    C3   N   C2  C1  -179.25  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GOV  chir_01  C1  O2  C2  C  positiv

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
 GOV  plan-1  C4   0.020
 GOV  plan-1  C5   0.020
 GOV  plan-1  C6   0.020
 GOV  plan-1  C7   0.020
 GOV  plan-1  C8   0.020
 GOV  plan-1  O    0.020
 GOV  plan-1  C3   0.020
 GOV  plan-1  C9   0.020
 GOV  plan-1  O1   0.020
 GOV  plan-1  H1   0.020
 GOV  plan-1  H2   0.020
 GOV  plan-1  H14  0.020

