# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 07:51:04 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: [3-chloranyl-4-(furan-3-yl)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(c(Cl)c1)c2cocc2
#
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
 OQC  OQC  '[3-chloranyl-4-(furan-3-yl)phenyl]methanamine'  ligand  24  14  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OQC
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
 OQC  C7   C   CR5   0  -0.001   1.7661   0.4638   0.0637
 OQC  C5   C   CR6   0  -0.134  -0.4969  -0.6772   0.2217
 OQC  C6   C   CR16  0  -0.234  -1.8820  -0.6243   0.1522
 OQC  C1   C   CR6   0   0.051  -2.5293   0.5705  -0.1274
 OQC  C    C   CH2   0  -0.326  -4.0317   0.6519  -0.2287
 OQC  N    N   NH2   0  -0.798  -4.6955  -0.4731   0.3993
 OQC  C4   C   CR6   0   0.168   0.3024   0.4477   0.0165
 OQC  C3   C   CR16  0  -0.324  -0.3727   1.6398  -0.2692
 OQC  C2   C   CR16  0  -0.269  -1.7507   1.7062  -0.3361
 OQC  C10  C   CR15  0  -0.389   2.6091   1.2935  -0.7523
 OQC  C9   C   CR15  0   0.012   3.8783   1.0445  -0.3668
 OQC  C8   C   CR15  0  -0.025   2.6171  -0.2133   0.8809
 OQC  O    O   O     0  -0.390   3.8913   0.1330   0.6273
 OQC  H1   H   HCR6  0   0.272  -2.4653  -1.5199   0.3178
 OQC  H2   H   HCH2  0   0.221  -4.3475   1.6299   0.1590
 OQC  H3   H   HCH2  0   0.249  -4.3013   0.6539  -1.2892
 OQC  H4   H   HNH2  0   0.347  -4.6274  -0.3921   1.4061
 OQC  H5   H   HNH2  0   0.359  -5.6826  -0.4419   0.1817
 OQC  H7   H   HCR6  0   0.260   0.2065   2.5413  -0.4242
 OQC  H8   H   HCR6  0   0.254  -2.2265   2.6561  -0.5488
 OQC  H9   H   HCR5  0   0.265   2.2981   1.9679  -1.5342
 OQC  H10  H   HCR5  0   0.287   4.8332   1.4185  -0.6978
 OQC  H11  H   HCR5  0   0.283   2.4644  -0.9252   1.6742
 OQC  CL   CL  CL    0  -0.139   0.2156  -2.2273   0.5494

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
 OQC  C    N    single    1.449  0.020  1.449
 OQC  C    C1   single    1.508  0.020  1.508
 OQC  C6   C1   aromatic  1.387  0.020  1.387
 OQC  C6   C5   aromatic  1.388  0.020  1.388
 OQC  CL   C5   single    1.737  0.020  1.737
 OQC  C1   C2   aromatic  1.393  0.020  1.393
 OQC  C5   C4   aromatic  1.395  0.020  1.395
 OQC  C2   C3   aromatic  1.381  0.020  1.381
 OQC  C4   C3   aromatic  1.399  0.020  1.399
 OQC  C4   C7   single    1.465  0.020  1.465
 OQC  C7   C8   aromatic  1.360  0.020  1.360
 OQC  C7   C10  aromatic  1.437  0.020  1.437
 OQC  C8   O    aromatic  1.345  0.020  1.345
 OQC  C10  C9   aromatic  1.350  0.020  1.350
 OQC  O    C9   aromatic  1.349  0.020  1.349
 OQC  C6   H1   single    0.930  0.020  1.080
 OQC  C    H2   single    0.970  0.020  1.090
 OQC  C    H3   single    0.970  0.020  1.090
 OQC  N    H4   single    0.890  0.020  1.040
 OQC  N    H5   single    0.890  0.020  1.040
 OQC  C3   H7   single    0.930  0.020  1.080
 OQC  C2   H8   single    0.930  0.020  1.080
 OQC  C10  H9   single    0.930  0.020  1.080
 OQC  C9   H10  single    0.930  0.020  1.080
 OQC  C8   H11  single    0.930  0.020  1.080

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
 OQC  C8   C7   C10  105.16  3.000
 OQC  C10  C7   C4   125.05  3.000
 OQC  C8   C7   C4   129.73  3.000
 OQC  C4   C5   C6   122.26  3.000
 OQC  C4   C5   CL   120.82  3.000
 OQC  C6   C5   CL   116.92  3.000
 OQC  H1   C6   C1   119.50  3.000
 OQC  H1   C6   C5   119.93  3.000
 OQC  C1   C6   C5   120.57  3.000
 OQC  C2   C1   C    120.19  3.000
 OQC  C2   C1   C6   118.14  3.000
 OQC  C    C1   C6   121.66  3.000
 OQC  H3   C    H2   105.64  3.000
 OQC  H3   C    N    107.97  3.000
 OQC  H2   C    N    113.99  3.000
 OQC  H3   C    C1   108.10  3.000
 OQC  H2   C    C1   108.10  3.000
 OQC  N    C    C1   112.66  3.000
 OQC  H5   N    H4   106.09  3.000
 OQC  H5   N    C    109.26  3.000
 OQC  H4   N    C    109.76  3.000
 OQC  C3   C4   C5   116.14  3.000
 OQC  C3   C4   C7   118.64  3.000
 OQC  C5   C4   C7   125.22  3.000
 OQC  H7   C3   C2   119.13  3.000
 OQC  H7   C3   C4   118.72  3.000
 OQC  C2   C3   C4   122.14  3.000
 OQC  H8   C2   C3   119.33  3.000
 OQC  H8   C2   C1   119.92  3.000
 OQC  C3   C2   C1   120.75  3.000
 OQC  H9   C10  C9   126.42  3.000
 OQC  H9   C10  C7   127.13  3.000
 OQC  C9   C10  C7   106.44  3.000
 OQC  H10  C9   O    116.90  3.000
 OQC  H10  C9   C10  132.96  3.000
 OQC  O    C9   C10  110.14  3.000
 OQC  H11  C8   O    116.34  3.000
 OQC  H11  C8   C7   133.07  3.000
 OQC  O    C8   C7   110.57  3.000
 OQC  C8   O    C9   107.69  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
 OQC  CONST_01  C6   C5   C4   C7   180.00   0.0  0
 OQC  CONST_02  C2   C3   C4   C7   180.00   0.0  0
 OQC  CONST_03  C9   O    C8   C7     0.00   0.0  0
 OQC  CONST_04  O    C9   C10  C7     0.00   0.0  0
 OQC  CONST_05  C2   C1   C6   C5     0.00   0.0  0
 OQC  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 OQC  CONST_09  C3   C2   C1   C6     0.00   0.0  0
 OQC  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 OQC  CONST_11  C4   C5   C6   C1     0.00   0.0  0
 OQC  CONST_12  C4   C3   C2   C1     0.00   0.0  0
 OQC  CONST_13  O    C8   C7   C4   180.00   0.0  0
 OQC  CONST_14  C9   C10  C7   C4   180.00   0.0  0
 OQC  CONST_17  O    C8   C7   C10    0.00   0.0  0
 OQC  CONST_18  C8   O    C9   C10    0.00   0.0  0
 OQC  CONST_19  C8   C7   C10  C9     0.00   0.0  0
 OQC  CONST_20  CL   C5   C4   C7     0.00   0.0  0
 OQC  CONST_21  C1   C6   C5   CL   180.00   0.0  0
 OQC  CONST_22  C3   C4   C5   CL   180.00   0.0  0
 OQC  CONST_23  C    C1   C6   C5   180.00   0.0  0
 OQC  CONST_24  C3   C2   C1   C    180.00   0.0  0
 OQC  CONST_25  H7   C3   C4   C7     0.00   0.0  0
 OQC  CONST_26  H10  C9   C10  C7   180.00   0.0  0
 OQC  CONST_27  H8   C2   C1   C6   180.00   0.0  0
 OQC  CONST_28  H1   C6   C5   C4   180.00   0.0  0
 OQC  CONST_29  H11  C8   C7   C4     0.00   0.0  0
 OQC  CONST_30  H9   C10  C7   C4     0.00   0.0  0
 OQC  Var_01    N    C    C1   C6    18.63  30.0  2
 OQC  Var_02    H4   N    C    C1    72.60  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
 OQC  plan-1  C7   0.020
 OQC  plan-1  C4   0.020
 OQC  plan-1  C10  0.020
 OQC  plan-1  C9   0.020
 OQC  plan-1  C8   0.020
 OQC  plan-1  O    0.020
 OQC  plan-1  H9   0.020
 OQC  plan-1  H10  0.020
 OQC  plan-1  H11  0.020
 OQC  plan-2  C7   0.020
 OQC  plan-2  C5   0.020
 OQC  plan-2  C6   0.020
 OQC  plan-2  C1   0.020
 OQC  plan-2  C    0.020
 OQC  plan-2  C4   0.020
 OQC  plan-2  C3   0.020
 OQC  plan-2  C2   0.020
 OQC  plan-2  H1   0.020
 OQC  plan-2  H7   0.020
 OQC  plan-2  H8   0.020
 OQC  plan-2  CL   0.020

