# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 23:37:02 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (1~{R})-1-(4-ethoxyphenyl)ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)[C@@H](C)N
#
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
 A7N  A7N  (1~{R})-1-(4-ethoxyphenyl)ethanamine  ligand  27  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A7N
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
 A7N  C10  C  CH3   0  -0.652   3.5505   0.0704   1.3242
 A7N  C9   C  CH1   0  -0.146   3.0461   0.1385  -0.1148
 A7N  C8   C  CR16  0  -0.370  -0.6080  -0.9527   0.0537
 A7N  C7   C  CR16  0  -0.283   0.7817  -0.9851   0.0296
 A7N  C4   C  CR16  0  -0.335  -0.5318   1.4262  -0.2810
 A7N  C5   C  CR16  0  -0.303   0.8510   1.3716  -0.3028
 A7N  C6   C  CR6   0   0.105   1.5357   0.1687  -0.1440
 A7N  C3   C  CR6   0   0.370  -1.2768   0.2603  -0.1003
 A7N  C2   C  CH2   0  -0.187  -3.4253  -0.7477   0.1274
 A7N  C1   C  CH3   0  -0.682  -4.8722  -0.3155   0.1088
 A7N  O1   O  O2    0  -0.475  -2.6181   0.3997  -0.0937
 A7N  N1   N  NH2   0  -0.793   3.5452  -1.0178  -0.8470
 A7N  H1   H  HCH3  0   0.222   3.2066  -0.8455   1.8079
 A7N  H2   H  HCH3  0   0.228   4.6422   0.0847   1.3587
 A7N  H3   H  HCH3  0   0.228   3.1883   0.9194   1.9036
 A7N  H4   H  HCH1  0   0.213   3.3999   1.0886  -0.5432
 A7N  H5   H  HCR6  0   0.273  -1.1483  -1.8797   0.1918
 A7N  H6   H  HCR6  0   0.247   1.2843  -1.9372   0.1468
 A7N  H7   H  HCR6  0   0.255  -1.0443   2.3717  -0.4105
 A7N  H8   H  HCR6  0   0.246   1.4100   2.2887  -0.4520
 A7N  H9   H  HCH2  0   0.222  -3.1758  -1.2057   1.0908
 A7N  H10  H  HCH2  0   0.222  -3.2420  -1.4978  -0.6496
 A7N  H11  H  HCH3  0   0.234  -5.0786   0.4218   0.8848
 A7N  H12  H  HCH3  0   0.234  -5.1499   0.1080  -0.8565
 A7N  H13  H  HCH3  0   0.237  -5.5095  -1.1801   0.2910
 A7N  H14  H  HNH2  0   0.344   3.2985  -0.9337  -1.8255
 A7N  H15  H  HNH2  0   0.346   4.5577  -1.0185  -0.8147

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
 A7N  C1   C2   single    1.510  0.020  1.510
 A7N  C2   O1   single    1.420  0.020  1.420
 A7N  O1   C3   single    1.349  0.020  1.349
 A7N  C4   C3   aromatic  1.395  0.020  1.395
 A7N  C4   C5   aromatic  1.384  0.020  1.384
 A7N  C3   C8   aromatic  1.394  0.020  1.394
 A7N  C5   C6   aromatic  1.393  0.020  1.393
 A7N  C8   C7   aromatic  1.390  0.020  1.390
 A7N  C6   C7   aromatic  1.389  0.020  1.389
 A7N  C6   C9   single    1.511  0.020  1.511
 A7N  N1   C9   single    1.457  0.020  1.457
 A7N  C9   C10  single    1.526  0.020  1.526
 A7N  C10  H1   single    0.970  0.020  1.090
 A7N  C10  H2   single    0.970  0.020  1.090
 A7N  C10  H3   single    0.970  0.020  1.090
 A7N  C9   H4   single    0.970  0.020  1.090
 A7N  C8   H5   single    0.930  0.020  1.080
 A7N  C7   H6   single    0.930  0.020  1.080
 A7N  C4   H7   single    0.930  0.020  1.080
 A7N  C5   H8   single    0.930  0.020  1.080
 A7N  C2   H9   single    0.970  0.020  1.090
 A7N  C2   H10  single    0.970  0.020  1.090
 A7N  C1   H11  single    0.970  0.020  1.090
 A7N  C1   H12  single    0.970  0.020  1.090
 A7N  C1   H13  single    0.970  0.020  1.090
 A7N  N1   H14  single    0.890  0.020  1.040
 A7N  N1   H15  single    0.890  0.020  1.040

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
 A7N  H3   C10  H2   107.76  3.000
 A7N  H3   C10  H1   108.27  3.000
 A7N  H2   C10  H1   108.18  3.000
 A7N  H3   C10  C9   110.90  3.000
 A7N  H2   C10  C9   111.07  3.000
 A7N  H1   C10  C9   110.56  3.000
 A7N  H4   C9   N1   112.30  3.000
 A7N  H4   C9   C6   107.24  3.000
 A7N  N1   C9   C6   110.41  3.000
 A7N  H4   C9   C10  107.41  3.000
 A7N  N1   C9   C10  108.98  3.000
 A7N  C6   C9   C10  110.45  3.000
 A7N  H5   C8   C3   121.35  3.000
 A7N  H5   C8   C7   118.79  3.000
 A7N  C3   C8   C7   119.87  3.000
 A7N  H6   C7   C6   119.46  3.000
 A7N  H6   C7   C8   118.85  3.000
 A7N  C6   C7   C8   121.69  3.000
 A7N  H7   C4   C3   119.49  3.000
 A7N  H7   C4   C5   120.35  3.000
 A7N  C3   C4   C5   120.17  3.000
 A7N  H8   C5   C6   119.51  3.000
 A7N  H8   C5   C4   118.94  3.000
 A7N  C6   C5   C4   121.55  3.000
 A7N  C5   C6   C7   117.68  3.000
 A7N  C7   C6   C9   121.57  3.000
 A7N  C5   C6   C9   120.72  3.000
 A7N  O1   C3   C4   116.44  3.000
 A7N  C4   C3   C8   119.04  3.000
 A7N  O1   C3   C8   124.52  3.000
 A7N  H10  C2   H9   107.42  3.000
 A7N  H10  C2   O1   110.35  3.000
 A7N  H9   C2   O1   110.20  3.000
 A7N  H10  C2   C1   110.33  3.000
 A7N  H9   C2   C1   110.41  3.000
 A7N  O1   C2   C1   108.14  3.000
 A7N  H13  C1   H12  107.90  3.000
 A7N  H13  C1   H11  107.87  3.000
 A7N  H12  C1   H11  108.62  3.000
 A7N  H13  C1   C2   109.35  3.000
 A7N  H12  C1   C2   111.48  3.000
 A7N  H11  C1   C2   111.48  3.000
 A7N  C2   O1   C3   118.85  3.000
 A7N  H15  N1   H14  105.92  3.000
 A7N  H15  N1   C9   109.09  3.000
 A7N  H14  N1   C9   109.65  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
 A7N  CONST_01  C5   C4  C3  C8    0.00   0.0  0
 A7N  CONST_02  C5   C6  C7  C8    0.00   0.0  0
 A7N  CONST_03  C4   C3  C8  C7    0.00   0.0  0
 A7N  CONST_04  C4   C5  C6  C7    0.00   0.0  0
 A7N  CONST_05  C3   C4  C5  C6    0.00   0.0  0
 A7N  CONST_06  C3   C8  C7  C6    0.00   0.0  0
 A7N  CONST_07  C4   C5  C6  C9  180.00   0.0  0
 A7N  CONST_08  C8   C7  C6  C9  180.00   0.0  0
 A7N  CONST_09  O1   C3  C8  C7  180.00   0.0  0
 A7N  CONST_10  O1   C3  C4  C5  180.00   0.0  0
 A7N  CONST_11  H7   C4  C3  C8  180.00   0.0  0
 A7N  CONST_12  H8   C5  C6  C7  180.00   0.0  0
 A7N  CONST_13  H5   C8  C3  C4  180.00   0.0  0
 A7N  CONST_14  H6   C7  C6  C5  180.00   0.0  0
 A7N  Var_01    C1   C2  O1  C3  179.06  30.0  1
 A7N  Var_02    H11  C1  C2  O1  -60.01  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
 A7N  chir_01  C9  C6  N1  C10  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
 A7N  plan-1  C9  0.020
 A7N  plan-1  C8  0.020
 A7N  plan-1  C7  0.020
 A7N  plan-1  C4  0.020
 A7N  plan-1  C5  0.020
 A7N  plan-1  C6  0.020
 A7N  plan-1  C3  0.020
 A7N  plan-1  O1  0.020
 A7N  plan-1  H5  0.020
 A7N  plan-1  H6  0.020
 A7N  plan-1  H7  0.020
 A7N  plan-1  H8  0.020

