# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 15:16:26 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-(propan-2-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(N)cc1
#
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
 ISO  ISO  '4-(propan-2-yl)aniline   '  ligand  23  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ISO
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
 ISO  C1    C  CR6   0   0.276  -2.1788  -0.1047   0.0385
 ISO  N1    N  NH2   0  -0.860  -3.5529  -0.2515   0.0998
 ISO  C2    C  CR16  0  -0.309  -1.5839   1.1598   0.0466
 ISO  C3    C  CR16  0  -0.327  -0.2026   1.2933   0.0420
 ISO  C4    C  CR6   0   0.146   0.6442   0.1893   0.0293
 ISO  C5    C  CR16  0  -0.308   0.0420  -1.0688   0.0191
 ISO  C6    C  CR16  0  -0.308  -1.3343  -1.2213   0.0231
 ISO  C1'   C  CH1   0  -0.319   2.1468   0.3485   0.0215
 ISO  C2'   C  CH3   0  -0.644   2.7863  -0.2601   1.2694
 ISO  C3'   C  CH3   0  -0.644   2.7685  -0.2312  -1.2489
 ISO  HN11  H  HNH2  0   0.375  -4.0837   0.5314  -0.2479
 ISO  HN12  H  HNH2  0   0.374  -3.9077  -1.1209  -0.2659
 ISO  H2    H  HCR6  0   0.249  -2.2089   2.0460   0.0564
 ISO  H3    H  HCR6  0   0.239   0.2226   2.2914   0.0461
 ISO  H5    H  HCR6  0   0.239   0.6584  -1.9612   0.0055
 ISO  H6    H  HCR6  0   0.249  -1.7632  -2.2172   0.0135
 ISO  H1'   H  HCH1  0   0.232   2.3584   1.4228   0.0328
 ISO  H2'1  H  HCH3  0   0.216   2.6264  -1.3394   1.3145
 ISO  H2'2  H  HCH3  0   0.226   3.8645  -0.0896   1.2757
 ISO  H2'3  H  HCH3  0   0.228   2.3717   0.1748   2.1795
 ISO  H3'1  H  HCH3  0   0.226   3.8459  -0.0570  -1.2697
 ISO  H3'2  H  HCH3  0   0.216   2.6111  -1.3100  -1.3129
 ISO  H3'3  H  HCH3  0   0.228   2.3369   0.2199  -2.1431

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
 ISO  C1   N1    single    1.383  0.020  1.383
 ISO  C1   C2    aromatic  1.397  0.020  1.397
 ISO  C1   C6    aromatic  1.400  0.020  1.400
 ISO  N1   HN11  single    0.890  0.020  1.040
 ISO  N1   HN12  single    0.890  0.020  1.040
 ISO  C2   C3    aromatic  1.388  0.020  1.388
 ISO  C2   H2    single    0.930  0.020  1.080
 ISO  C3   C4    aromatic  1.391  0.020  1.391
 ISO  C3   H3    single    0.930  0.020  1.080
 ISO  C4   C5    aromatic  1.395  0.020  1.395
 ISO  C4   C1'   single    1.511  0.020  1.511
 ISO  C5   C6    aromatic  1.385  0.020  1.385
 ISO  C5   H5    single    0.930  0.020  1.080
 ISO  C6   H6    single    0.930  0.020  1.080
 ISO  C1'  C2'   single    1.529  0.020  1.529
 ISO  C1'  C3'   single    1.529  0.020  1.529
 ISO  C1'  H1'   single    0.970  0.020  1.090
 ISO  C2'  H2'1  single    0.970  0.020  1.090
 ISO  C2'  H2'2  single    0.970  0.020  1.090
 ISO  C2'  H2'3  single    0.970  0.020  1.090
 ISO  C3'  H3'1  single    0.970  0.020  1.090
 ISO  C3'  H3'2  single    0.970  0.020  1.090
 ISO  C3'  H3'3  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
 ISO  C6    C1   C2    117.71  3.000
 ISO  C6    C1   N1    121.00  3.000
 ISO  C2    C1   N1    121.24  3.000
 ISO  HN12  N1   HN11  111.08  3.000
 ISO  HN12  N1   C1    115.16  3.000
 ISO  HN11  N1   C1    115.18  3.000
 ISO  H2    C2   C3    119.67  3.000
 ISO  H2    C2   C1    119.62  3.000
 ISO  C3    C2   C1    120.71  3.000
 ISO  H3    C3   C4    119.44  3.000
 ISO  H3    C3   C2    118.59  3.000
 ISO  C4    C3   C2    121.96  3.000
 ISO  C1'   C4   C5    121.62  3.000
 ISO  C1'   C4   C3    121.44  3.000
 ISO  C5    C4   C3    116.94  3.000
 ISO  H5    C5   C6    118.31  3.000
 ISO  H5    C5   C4    119.79  3.000
 ISO  C6    C5   C4    121.90  3.000
 ISO  H6    C6   C5    119.62  3.000
 ISO  H6    C6   C1    119.61  3.000
 ISO  C5    C6   C1    120.77  3.000
 ISO  H1'   C1'  C3'   107.58  3.000
 ISO  H1'   C1'  C2'   107.54  3.000
 ISO  C3'   C1'  C2'   110.94  3.000
 ISO  H1'   C1'  C4    107.18  3.000
 ISO  C3'   C1'  C4    111.64  3.000
 ISO  C2'   C1'  C4    111.71  3.000
 ISO  H2'3  C2'  H2'2  107.96  3.000
 ISO  H2'3  C2'  H2'1  107.70  3.000
 ISO  H2'2  C2'  H2'1  107.38  3.000
 ISO  H2'3  C2'  C1'   111.31  3.000
 ISO  H2'2  C2'  C1'   110.84  3.000
 ISO  H2'1  C2'  C1'   111.47  3.000
 ISO  H3'3  C3'  H3'2  107.67  3.000
 ISO  H3'3  C3'  H3'1  107.99  3.000
 ISO  H3'2  C3'  H3'1  107.39  3.000
 ISO  H3'3  C3'  C1'   111.32  3.000
 ISO  H3'2  C3'  C1'   111.39  3.000
 ISO  H3'1  C3'  C1'   110.90  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
 ISO  CONST_01  C4    C3   C2   C1    0.00   0.0  0
 ISO  CONST_02  C4    C5   C6   C1    0.00   0.0  0
 ISO  CONST_03  C5    C6   C1   C2    0.00   0.0  0
 ISO  CONST_04  C5    C4   C3   C2    0.00   0.0  0
 ISO  CONST_05  C6    C1   C2   C3    0.00   0.0  0
 ISO  CONST_06  C6    C5   C4   C3    0.00   0.0  0
 ISO  CONST_07  C3    C2   C1   N1  180.00   0.0  0
 ISO  CONST_08  C5    C6   C1   N1  180.00   0.0  0
 ISO  CONST_09  C1'   C4   C3   C2  180.00   0.0  0
 ISO  CONST_10  C1'   C4   C5   C6  180.00   0.0  0
 ISO  CONST_11  H3    C3   C2   C1  180.00   0.0  0
 ISO  CONST_12  H5    C5   C6   C1  180.00   0.0  0
 ISO  CONST_13  H6    C6   C1   C2  180.00   0.0  0
 ISO  CONST_14  H2    C2   C3   C4  180.00   0.0  0
 ISO  Var_01    C2'   C1'  C4   C3  117.84  30.0  2
 ISO  Var_02    H2'1  C2'  C1'  C4   63.54  30.0  3
 ISO  Var_03    H3'1  C3'  C1'  C4  176.61  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
 ISO  plan-1  C1    0.020
 ISO  plan-1  N1    0.020
 ISO  plan-1  C2    0.020
 ISO  plan-1  C3    0.020
 ISO  plan-1  C4    0.020
 ISO  plan-1  C5    0.020
 ISO  plan-1  C6    0.020
 ISO  plan-1  C1'   0.020
 ISO  plan-1  H2    0.020
 ISO  plan-1  H3    0.020
 ISO  plan-1  H5    0.020
 ISO  plan-1  H6    0.020
 ISO  plan-2  C1    0.020
 ISO  plan-2  N1    0.020
 ISO  plan-2  HN11  0.020
 ISO  plan-2  HN12  0.020

