# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:13:26 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (1S,2R)-1,2-diphenylethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]([C@H](N)c1ccccc1)c2ccccc2
#
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
 RSK  RSK  (1S,2R)-1,2-diphenylethane-1,2-diamine  ligand  32  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RSK
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
 RSK  N1   N  NH2   0  -0.781   0.0738   1.2709  -1.4326
 RSK  C8   C  CH1   0  -0.218   0.4057   0.0826  -0.6612
 RSK  C9   C  CR6   0   0.185   1.8856   0.0493  -0.3602
 RSK  C14  C  CR16  0  -0.329   2.6572  -1.0548  -0.7096
 RSK  C13  C  CR16  0  -0.239   4.0166  -1.0981  -0.4251
 RSK  C12  C  CR16  0  -0.271   4.6255  -0.0313   0.2204
 RSK  C11  C  CR16  0  -0.240   3.8647   1.0742   0.5811
 RSK  C10  C  CR16  0  -0.309   2.5072   1.1115   0.2955
 RSK  C1   C  CH1   0  -0.218  -0.4145  -0.0842   0.6478
 RSK  C2   C  CR6   0   0.185  -1.8944  -0.0516   0.3464
 RSK  C7   C  CR16  0  -0.329  -2.6675   1.0505   0.6990
 RSK  C6   C  CR16  0  -0.239  -4.0270   1.0927   0.4146
 RSK  C5   C  CR16  0  -0.271  -4.6343   0.0270  -0.2341
 RSK  C4   C  CR16  0  -0.240  -3.8720  -1.0763  -0.5982
 RSK  C3   C  CR16  0  -0.309  -2.5144  -1.1125  -0.3126
 RSK  N2   N  NH2   0  -0.780  -0.0829  -1.2720   1.4200
 RSK  H1   H  HNH2  0   0.353  -0.8930   1.2210  -1.7301
 RSK  H2   H  HNH2  0   0.342   0.1365   2.0991  -0.8512
 RSK  H4   H  HCH1  0   0.247   0.1809  -0.7823  -1.2961
 RSK  H5   H  HCR6  0   0.249   2.1893  -1.8923  -1.2137
 RSK  H6   H  HCR6  0   0.255   4.5983  -1.9654  -0.7106
 RSK  H7   H  HCR6  0   0.255   5.6844  -0.0602   0.4424
 RSK  H8   H  HCR6  0   0.255   4.3298   1.9108   1.0865
 RSK  H9   H  HCR6  0   0.246   1.9352   1.9828   0.5949
 RSK  H10  H  HCH1  0   0.247  -0.1901   0.7811   1.2823
 RSK  H11  H  HCR6  0   0.249  -2.2005   1.8873   1.2053
 RSK  H12  H  HCR6  0   0.254  -4.6099   1.9584   0.7023
 RSK  H13  H  HCR6  0   0.255  -5.6933   0.0552  -0.4562
 RSK  H14  H  HCR6  0   0.255  -4.3358  -1.9121  -1.1060
 RSK  H15  H  HCR6  0   0.246  -1.9413  -1.9821  -0.6149
 RSK  H16  H  HNH2  0   0.342  -0.1493  -2.1008   0.8400
 RSK  H17  H  HNH2  0   0.353   0.8850  -1.2239   1.7146

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
 RSK  C12  C11  aromatic  1.390  0.020  1.390
 RSK  C12  C13  aromatic  1.388  0.020  1.388
 RSK  C11  C10  aromatic  1.388  0.020  1.388
 RSK  C13  C14  aromatic  1.390  0.020  1.390
 RSK  C10  C9   aromatic  1.394  0.020  1.394
 RSK  C14  C9   aromatic  1.392  0.020  1.392
 RSK  N2   C1   single    1.455  0.020  1.455
 RSK  C9   C8   single    1.511  0.020  1.511
 RSK  C1   C8   single    1.554  0.020  1.554
 RSK  C1   C2   single    1.511  0.020  1.511
 RSK  C8   N1   single    1.455  0.020  1.455
 RSK  C2   C7   aromatic  1.392  0.020  1.392
 RSK  C2   C3   aromatic  1.394  0.020  1.394
 RSK  C7   C6   aromatic  1.390  0.020  1.390
 RSK  C3   C4   aromatic  1.388  0.020  1.388
 RSK  C6   C5   aromatic  1.388  0.020  1.388
 RSK  C4   C5   aromatic  1.390  0.020  1.390
 RSK  N1   H1   single    0.890  0.020  1.040
 RSK  N1   H2   single    0.890  0.020  1.040
 RSK  C8   H4   single    0.970  0.020  1.090
 RSK  C14  H5   single    0.930  0.020  1.080
 RSK  C13  H6   single    0.930  0.020  1.080
 RSK  C12  H7   single    0.930  0.020  1.080
 RSK  C11  H8   single    0.930  0.020  1.080
 RSK  C10  H9   single    0.930  0.020  1.080
 RSK  C1   H10  single    0.970  0.020  1.090
 RSK  C7   H11  single    0.930  0.020  1.080
 RSK  C6   H12  single    0.930  0.020  1.080
 RSK  C5   H13  single    0.930  0.020  1.080
 RSK  C4   H14  single    0.930  0.020  1.080
 RSK  C3   H15  single    0.930  0.020  1.080
 RSK  N2   H16  single    0.890  0.020  1.040
 RSK  N2   H17  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
 RSK  H2   N1   H1   105.52  3.000
 RSK  H2   N1   C8   110.43  3.000
 RSK  H1   N1   C8   109.47  3.000
 RSK  H4   C8   C1   107.16  3.000
 RSK  H4   C8   C9   107.39  3.000
 RSK  C1   C8   C9   110.30  3.000
 RSK  H4   C8   N1   106.89  3.000
 RSK  C1   C8   N1   114.45  3.000
 RSK  C9   C8   N1   110.31  3.000
 RSK  C10  C9   C14  118.38  3.000
 RSK  C14  C9   C8   120.71  3.000
 RSK  C10  C9   C8   120.90  3.000
 RSK  H5   C14  C13  119.57  3.000
 RSK  H5   C14  C9   119.38  3.000
 RSK  C13  C14  C9   121.05  3.000
 RSK  H6   C13  C12  120.18  3.000
 RSK  H6   C13  C14  119.78  3.000
 RSK  C12  C13  C14  120.04  3.000
 RSK  H7   C12  C11  120.24  3.000
 RSK  H7   C12  C13  120.28  3.000
 RSK  C11  C12  C13  119.48  3.000
 RSK  H8   C11  C10  119.71  3.000
 RSK  H8   C11  C12  120.06  3.000
 RSK  C10  C11  C12  120.23  3.000
 RSK  H9   C10  C11  118.73  3.000
 RSK  H9   C10  C9   120.45  3.000
 RSK  C11  C10  C9   120.82  3.000
 RSK  H10  C1   N2   106.89  3.000
 RSK  H10  C1   C2   107.40  3.000
 RSK  N2   C1   C2   110.29  3.000
 RSK  H10  C1   C8   107.15  3.000
 RSK  C2   C1   C8   110.29  3.000
 RSK  N2   C1   C8   114.49  3.000
 RSK  C3   C2   C7   118.37  3.000
 RSK  C3   C2   C1   120.90  3.000
 RSK  C7   C2   C1   120.72  3.000
 RSK  H11  C7   C6   119.58  3.000
 RSK  H11  C7   C2   119.37  3.000
 RSK  C6   C7   C2   121.05  3.000
 RSK  H12  C6   C5   120.18  3.000
 RSK  H12  C6   C7   119.78  3.000
 RSK  C5   C6   C7   120.04  3.000
 RSK  H13  C5   C4   120.24  3.000
 RSK  H13  C5   C6   120.28  3.000
 RSK  C4   C5   C6   119.48  3.000
 RSK  H14  C4   C3   119.71  3.000
 RSK  H14  C4   C5   120.06  3.000
 RSK  C3   C4   C5   120.23  3.000
 RSK  H15  C3   C4   118.72  3.000
 RSK  H15  C3   C2   120.45  3.000
 RSK  C4   C3   C2   120.82  3.000
 RSK  H17  N2   H16  105.53  3.000
 RSK  H17  N2   C1   109.48  3.000
 RSK  H16  N2   C1   110.42  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
 RSK  CONST_01  C12  C11  C10  C9     0.00  0.0  0
 RSK  CONST_02  C12  C13  C14  C9     0.00  0.0  0
 RSK  CONST_03  C11  C12  C13  C14    0.00  0.0  0
 RSK  CONST_04  C11  C10  C9   C14    0.00  0.0  0
 RSK  CONST_05  C10  C11  C12  C13    0.00  0.0  0
 RSK  CONST_06  C10  C9   C14  C13    0.00  0.0  0
 RSK  CONST_07  C5   C6   C7   C2     0.00  0.0  0
 RSK  CONST_08  C5   C4   C3   C2     0.00  0.0  0
 RSK  CONST_09  C4   C3   C2   C7     0.00  0.0  0
 RSK  CONST_10  C4   C5   C6   C7     0.00  0.0  0
 RSK  CONST_11  C3   C2   C7   C6     0.00  0.0  0
 RSK  CONST_12  C3   C4   C5   C6     0.00  0.0  0
 RSK  CONST_13  C11  C10  C9   C8   180.00  0.0  0
 RSK  CONST_14  C13  C14  C9   C8   180.00  0.0  0
 RSK  CONST_15  C6   C7   C2   C1   180.00  0.0  0
 RSK  CONST_16  C4   C3   C2   C1   180.00  0.0  0
 RSK  CONST_17  H8   C11  C10  C9   180.00  0.0  0
 RSK  CONST_18  H6   C13  C14  C9   180.00  0.0  0
 RSK  CONST_19  H7   C12  C13  C14  180.00  0.0  0
 RSK  CONST_20  H9   C10  C9   C14  180.00  0.0  0
 RSK  CONST_21  H5   C14  C13  C12  180.00  0.0  0
 RSK  CONST_22  H12  C6   C7   C2   180.00  0.0  0
 RSK  CONST_23  H14  C4   C3   C2   180.00  0.0  0
 RSK  CONST_24  H15  C3   C2   C7   180.00  0.0  0
 RSK  CONST_25  H13  C5   C6   C7   180.00  0.0  0
 RSK  CONST_26  H11  C7   C6   C5   180.00  0.0  0

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
 RSK  chir_01  C8  C9  C1  N1  negativ
 RSK  chir_02  C1  N2  C8  C2  negativ

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
 RSK  plan-1  C8   0.020
 RSK  plan-1  C9   0.020
 RSK  plan-1  C14  0.020
 RSK  plan-1  C13  0.020
 RSK  plan-1  C12  0.020
 RSK  plan-1  C11  0.020
 RSK  plan-1  C10  0.020
 RSK  plan-1  H5   0.020
 RSK  plan-1  H6   0.020
 RSK  plan-1  H7   0.020
 RSK  plan-1  H8   0.020
 RSK  plan-1  H9   0.020
 RSK  plan-2  C1   0.020
 RSK  plan-2  C2   0.020
 RSK  plan-2  C7   0.020
 RSK  plan-2  C6   0.020
 RSK  plan-2  C5   0.020
 RSK  plan-2  C4   0.020
 RSK  plan-2  C3   0.020
 RSK  plan-2  H11  0.020
 RSK  plan-2  H12  0.020
 RSK  plan-2  H13  0.020
 RSK  plan-2  H14  0.020
 RSK  plan-2  H15  0.020

