# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 22:35:49 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1ccc(CN)cc1Cl
#
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
 86L  86L  (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine  ligand  27  13  .  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_86L
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
 86L  CL   CL  CL    0  -0.122  -0.3151  -2.3202  -0.4703
 86L  C9   C   CR6   0  -0.152   0.3194  -0.7674  -0.0350
 86L  C8   C   CR16  0  -0.235   1.6861  -0.5792   0.0133
 86L  C6   C   CR6   0   0.067   2.2173   0.6594   0.3663
 86L  C7   C   CH2   0  -0.345   3.7086   0.8573   0.4437
 86L  N    N   NH2   0  -0.791   4.3770   0.3179  -0.7291
 86L  C5   C   CR16  0  -0.297   1.3319   1.6879   0.6518
 86L  C4   C   CR16  0  -0.373  -0.0446   1.5027   0.6025
 86L  C3   C   CR6   0   0.455  -0.5798   0.2655   0.2590
 86L  O    O   O2    0  -0.469  -1.8840  -0.0339   0.2001
 86L  C1   C   CH1   0  -0.003  -2.8738   1.0013   0.2445
 86L  C2   C   CH3   0  -0.679  -2.8992   1.7815  -1.0589
 86L  C    C   CH3   0  -0.665  -4.1913   0.3061   0.5226
 86L  H1   H   HCR6  0   0.265   2.3479  -1.3996  -0.2324
 86L  H2   H   HCH2  0   0.216   3.9097   1.9212   0.6265
 86L  H3   H   HCH2  0   0.238   4.0925   0.3247   1.3185
 86L  H4   H   HNH2  0   0.343   4.1617   0.8933  -1.5338
 86L  H5   H   HNH2  0   0.352   5.3791   0.3789  -0.6016
 86L  H7   H   HCR6  0   0.256   1.7129   2.6658   0.9203
 86L  H8   H   HCR6  0   0.284  -0.6889   2.3405   0.8310
 86L  H9   H   HCH1  0   0.232  -2.6604   1.6800   1.0778
 86L  H10  H   HCH3  0   0.233  -3.1297   1.1233  -1.8981
 86L  H11  H   HCH3  0   0.240  -3.6688   2.5519  -1.0109
 86L  H12  H   HCH3  0   0.242  -1.9505   2.2781  -1.2645
 86L  H13  H   HCH3  0   0.241  -4.1647  -0.2290   1.4722
 86L  H14  H   HCH3  0   0.235  -4.9915   1.0434   0.5783
 86L  H15  H   HCH3  0   0.231  -4.4394  -0.4029  -0.2688

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
 86L  O   C3   single    1.339  0.020  1.339
 86L  O   C1   single    1.433  0.020  1.433
 86L  C4  C3   aromatic  1.391  0.020  1.391
 86L  C4  C5   aromatic  1.390  0.020  1.390
 86L  C2  C1   single    1.519  0.020  1.519
 86L  C3  C9   aromatic  1.401  0.020  1.401
 86L  C5  C6   aromatic  1.387  0.020  1.387
 86L  C1  C    single    1.515  0.020  1.515
 86L  C9  CL   single    1.733  0.020  1.733
 86L  C9  C8   aromatic  1.380  0.020  1.380
 86L  C6  C8   aromatic  1.393  0.020  1.393
 86L  C6  C7   single    1.506  0.020  1.506
 86L  C7  N    single    1.454  0.020  1.454
 86L  C8  H1   single    0.930  0.020  1.080
 86L  C7  H2   single    0.970  0.020  1.090
 86L  C7  H3   single    0.970  0.020  1.090
 86L  N   H4   single    0.890  0.020  1.040
 86L  N   H5   single    0.890  0.020  1.040
 86L  C5  H7   single    0.930  0.020  1.080
 86L  C4  H8   single    0.930  0.020  1.080
 86L  C1  H9   single    0.970  0.020  1.090
 86L  C2  H10  single    0.970  0.020  1.090
 86L  C2  H11  single    0.970  0.020  1.090
 86L  C2  H12  single    0.970  0.020  1.090
 86L  C   H13  single    0.970  0.020  1.090
 86L  C   H14  single    0.970  0.020  1.090
 86L  C   H15  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
 86L  C3   C9  C8   121.85  3.000
 86L  C8   C9  CL   119.57  3.000
 86L  C3   C9  CL   118.58  3.000
 86L  H1   C8  C6   119.89  3.000
 86L  H1   C8  C9   119.61  3.000
 86L  C6   C8  C9   120.50  3.000
 86L  C5   C6  C7   121.60  3.000
 86L  C7   C6  C8   120.48  3.000
 86L  C5   C6  C8   117.91  3.000
 86L  H3   C7  H2   105.92  3.000
 86L  H3   C7  N    107.65  3.000
 86L  H2   C7  N    114.18  3.000
 86L  H3   C7  C6   108.94  3.000
 86L  H2   C7  C6   108.49  3.000
 86L  N    C7  C6   111.41  3.000
 86L  H5   N   H4   106.05  3.000
 86L  H5   N   C7   109.35  3.000
 86L  H4   N   C7   109.43  3.000
 86L  H7   C5  C4   118.52  3.000
 86L  H7   C5  C6   119.73  3.000
 86L  C4   C5  C6   121.75  3.000
 86L  H8   C4  C3   120.80  3.000
 86L  H8   C4  C5   118.65  3.000
 86L  C3   C4  C5   120.56  3.000
 86L  O    C3  C4   125.76  3.000
 86L  C4   C3  C9   117.43  3.000
 86L  O    C3  C9   116.81  3.000
 86L  C1   O   C3   120.65  3.000
 86L  H9   C1  C    108.30  3.000
 86L  H9   C1  C2   109.73  3.000
 86L  C    C1  C2   112.24  3.000
 86L  H9   C1  O    109.66  3.000
 86L  C    C1  O    105.95  3.000
 86L  C2   C1  O    110.85  3.000
 86L  H12  C2  H11  107.50  3.000
 86L  H12  C2  H10  108.27  3.000
 86L  H11  C2  H10  108.13  3.000
 86L  H12  C2  C1   112.40  3.000
 86L  H11  C2  C1   109.69  3.000
 86L  H10  C2  C1   110.70  3.000
 86L  H15  C   H14  108.04  3.000
 86L  H15  C   H13  108.57  3.000
 86L  H14  C   H13  107.79  3.000
 86L  H15  C   C1   111.26  3.000
 86L  H14  C   C1   109.72  3.000
 86L  H13  C   C1   111.34  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
 86L  CONST_01  C5   C4  C3  C9    0.00   0.0  0
 86L  CONST_02  C5   C6  C8  C9    0.00   0.0  0
 86L  CONST_03  C4   C3  C9  C8    0.00   0.0  0
 86L  CONST_04  C4   C5  C6  C8    0.00   0.0  0
 86L  CONST_05  C3   C4  C5  C6    0.00   0.0  0
 86L  CONST_06  C3   C9  C8  C6    0.00   0.0  0
 86L  CONST_07  C4   C3  C9  CL  180.00   0.0  0
 86L  CONST_08  C6   C8  C9  CL  180.00   0.0  0
 86L  CONST_09  C7   C6  C8  C9  180.00   0.0  0
 86L  CONST_10  O    C3  C9  C8  180.00   0.0  0
 86L  CONST_11  C4   C5  C6  C7  180.00   0.0  0
 86L  CONST_12  O    C3  C4  C5  180.00   0.0  0
 86L  CONST_13  H8   C4  C3  C9  180.00   0.0  0
 86L  CONST_14  H7   C5  C6  C8  180.00   0.0  0
 86L  CONST_15  H1   C8  C6  C5  180.00   0.0  0
 86L  Var_01    N    C7  C6  C8   47.30  30.0  2
 86L  Var_02    C2   C1  O   C3   72.47  30.0  3
 86L  Var_03    H4   N   C7  C6   70.16  30.0  3
 86L  Var_04    H10  C2  C1  O    59.81  30.0  3
 86L  Var_05    H13  C   C1  O    60.25  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
 86L  plan-1  CL  0.020
 86L  plan-1  C9  0.020
 86L  plan-1  C8  0.020
 86L  plan-1  C6  0.020
 86L  plan-1  C7  0.020
 86L  plan-1  C5  0.020
 86L  plan-1  C4  0.020
 86L  plan-1  C3  0.020
 86L  plan-1  O   0.020
 86L  plan-1  H1  0.020
 86L  plan-1  H7  0.020
 86L  plan-1  H8  0.020

