# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:17:06 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O
#
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
 605  605  4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide  ligand  44  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_605
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
 605  C1    C  CR16  0  -0.387   6.3363  -1.0737  -0.4544
 605  C2    C  CR6   0   0.511   4.9573  -1.0791  -0.5092
 605  C3    C  CR6   0  -0.046   4.1957   0.0817  -0.5339
 605  C4    C  CR16  0  -0.461   4.8835   1.2917  -0.4929
 605  C5    C  CR6   0   0.534   6.2638   1.3022  -0.4371
 605  C6    C  CR16  0  -0.409   7.0083   0.1402  -0.4172
 605  C10   C  CH2   0  -0.528   2.6971   0.0382  -0.5554
 605  C11   C  CH1   0  -0.165   2.0951  -0.2051   0.8509
 605  C14   C  CR6   0   0.139   0.5926  -0.3244   0.7250
 605  N15   N  NH2   0  -0.787   2.4760   0.7886   1.8338
 605  C17   C  CR16  0  -0.282   0.0389  -1.4759   0.1682
 605  C18   C  CR16  0  -0.297  -1.3300  -1.6122   0.0132
 605  C19   C  CR6   0   0.073  -2.1989  -0.5921   0.4046
 605  C20   C  CR16  0  -0.293  -1.6443   0.5605   0.9578
 605  C21   C  CR16  0  -0.311  -0.2723   0.6899   1.1202
 605  C26   C  CR6   0   0.112  -3.6600  -0.7325   0.2469
 605  C27   C  CR16  0  -0.309  -4.2907  -1.9591   0.4622
 605  C28   C  CR16  0  -0.225  -5.6642  -2.0807   0.3249
 605  C29   C  CR16  0  -0.299  -6.4333  -0.9850  -0.0377
 605  C30   C  CR6   0  -0.016  -5.8220   0.2459  -0.2649
 605  C31   C  CR16  0  -0.342  -4.4443   0.3614  -0.1109
 605  F34   F  F     0  -0.316   6.8997   2.4849  -0.4020
 605  F35   F  F     0  -0.313   4.3213  -2.2644  -0.5414
 605  C40   C  C     0   0.494  -6.5839   1.4786  -0.6458
 605  N41   N  NH2   0  -0.816  -7.8067   1.2910  -1.1615
 605  O42   O  O     0  -0.481  -6.0983   2.5905  -0.4858
 605  H1    H  HCR6  0   0.289   6.8858  -2.0056  -0.4420
 605  H4    H  HCR6  0   0.282   4.3354   2.2259  -0.5167
 605  H6    H  HCR6  0   0.289   8.0886   0.1723  -0.3763
 605  H10   H  HCH2  0   0.264   2.3134   0.9887  -0.9359
 605  H10A  H  HCH2  0   0.265   2.3471  -0.7335  -1.2436
 605  H11   H  HCH1  0   0.260   2.4646  -1.1687   1.2152
 605  HN15  H  HNH2  0   0.359   3.4575   0.6903   2.0590
 605  HN1A  H  HNH2  0   0.346   2.3697   1.7239   1.4582
 605  H17   H  HCR6  0   0.249   0.6865  -2.2857  -0.1497
 605  H18   H  HCR6  0   0.254  -1.7217  -2.5182  -0.4323
 605  H20   H  HCR6  0   0.253  -2.2893   1.3632   1.2944
 605  H21   H  HCR6  0   0.248   0.1140   1.5922   1.5752
 605  H27   H  HCR6  0   0.261  -3.7096  -2.8214   0.7642
 605  H28   H  HCR6  0   0.266  -6.1410  -3.0328   0.5161
 605  H29   H  HCR6  0   0.259  -7.5063  -1.1060  -0.1140
 605  H31   H  HCR6  0   0.259  -3.9737   1.3181  -0.2968
 605  HN41  H  HNH2  0   0.414  -8.1682   0.3843  -1.3987
 605  HN4A  H  HNH2  0   0.406  -8.3589   2.0874  -1.4353

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
 605  C1   C2    aromatic  1.380  0.020  1.380
 605  C1   C6    aromatic  1.388  0.020  1.388
 605  C2   C3    aromatic  1.389  0.020  1.389
 605  C2   F35   single    1.346  0.020  1.346
 605  C3   C4    aromatic  1.392  0.020  1.392
 605  C3   C10   single    1.499  0.020  1.499
 605  C4   C5    aromatic  1.382  0.020  1.382
 605  C5   C6    aromatic  1.380  0.020  1.380
 605  C5   F34   single    1.343  0.020  1.343
 605  C10  C11   single    1.549  0.020  1.549
 605  C11  C14   single    1.513  0.020  1.513
 605  C11  N15   single    1.449  0.020  1.449
 605  C14  C17   aromatic  1.394  0.020  1.394
 605  C14  C21   aromatic  1.390  0.020  1.390
 605  C17  C18   aromatic  1.384  0.020  1.384
 605  C18  C19   aromatic  1.396  0.020  1.396
 605  C19  C20   aromatic  1.394  0.020  1.394
 605  C19  C26   single    1.476  0.020  1.476
 605  C20  C21   aromatic  1.388  0.020  1.388
 605  C26  C27   aromatic  1.396  0.020  1.396
 605  C26  C31   aromatic  1.393  0.020  1.393
 605  C27  C28   aromatic  1.386  0.020  1.386
 605  C28  C29   aromatic  1.387  0.020  1.387
 605  C29  C30   aromatic  1.393  0.020  1.393
 605  C30  C31   aromatic  1.391  0.020  1.391
 605  C30  C40   single    1.498  0.020  1.498
 605  C40  N41   single    1.340  0.020  1.340
 605  C40  O42   double    1.224  0.020  1.224
 605  C1   H1    single    0.930  0.020  1.080
 605  C4   H4    single    0.930  0.020  1.080
 605  C6   H6    single    0.930  0.020  1.080
 605  C10  H10   single    0.970  0.020  1.090
 605  C10  H10A  single    0.970  0.020  1.090
 605  C11  H11   single    0.970  0.020  1.090
 605  N15  HN15  single    0.890  0.020  1.040
 605  N15  HN1A  single    0.890  0.020  1.040
 605  C17  H17   single    0.930  0.020  1.080
 605  C18  H18   single    0.930  0.020  1.080
 605  C20  H20   single    0.930  0.020  1.080
 605  C21  H21   single    0.930  0.020  1.080
 605  C27  H27   single    0.930  0.020  1.080
 605  C28  H28   single    0.930  0.020  1.080
 605  C29  H29   single    0.930  0.020  1.080
 605  C31  H31   single    0.930  0.020  1.080
 605  N41  HN41  single    0.860  0.020  1.020
 605  N41  HN4A  single    0.860  0.020  1.020

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
 605  H1    C1   C6    120.48  3.000
 605  H1    C1   C2    120.30  3.000
 605  C6    C1   C2    119.22  3.000
 605  F35   C2   C3    118.47  3.000
 605  F35   C2   C1    118.47  3.000
 605  C3    C2   C1    123.06  3.000
 605  C10   C3   C4    121.29  3.000
 605  C10   C3   C2    121.61  3.000
 605  C4    C3   C2    117.07  3.000
 605  H4    C4   C5    119.99  3.000
 605  H4    C4   C3    119.92  3.000
 605  C5    C4   C3    120.09  3.000
 605  F34   C5   C6    119.05  3.000
 605  F34   C5   C4    118.73  3.000
 605  C6    C5   C4    122.21  3.000
 605  H6    C6   C5    120.95  3.000
 605  H6    C6   C1    120.70  3.000
 605  C5    C6   C1    118.35  3.000
 605  H10A  C10  H10   106.42  3.000
 605  H10A  C10  C11   109.68  3.000
 605  H10   C10  C11   108.42  3.000
 605  H10A  C10  C3    110.49  3.000
 605  H10   C10  C3    109.30  3.000
 605  C11   C10  C3    112.33  3.000
 605  H11   C11  N15   106.82  3.000
 605  H11   C11  C14   107.08  3.000
 605  N15   C11  C14   111.83  3.000
 605  H11   C11  C10   108.02  3.000
 605  N15   C11  C10   113.96  3.000
 605  C14   C11  C10   108.84  3.000
 605  C21   C14  C17   117.98  3.000
 605  C21   C14  C11   122.46  3.000
 605  C17   C14  C11   119.54  3.000
 605  HN1A  N15  HN15  105.89  3.000
 605  HN1A  N15  C11   110.73  3.000
 605  HN15  N15  C11   109.84  3.000
 605  H17   C17  C18   118.95  3.000
 605  H17   C17  C14   119.79  3.000
 605  C18   C17  C14   121.26  3.000
 605  H18   C18  C19   120.11  3.000
 605  H18   C18  C17   119.08  3.000
 605  C19   C18  C17   120.81  3.000
 605  C26   C19  C20   120.99  3.000
 605  C26   C19  C18   121.10  3.000
 605  C20   C19  C18   117.90  3.000
 605  H20   C20  C21   118.90  3.000
 605  H20   C20  C19   119.95  3.000
 605  C21   C20  C19   121.13  3.000
 605  H21   C21  C20   118.68  3.000
 605  H21   C21  C14   120.39  3.000
 605  C20   C21  C14   120.92  3.000
 605  C31   C26  C27   118.38  3.000
 605  C31   C26  C19   120.67  3.000
 605  C27   C26  C19   120.94  3.000
 605  H27   C27  C28   119.32  3.000
 605  H27   C27  C26   120.02  3.000
 605  C28   C27  C26   120.64  3.000
 605  H28   C28  C29   119.80  3.000
 605  H28   C28  C27   119.77  3.000
 605  C29   C28  C27   120.42  3.000
 605  H29   C29  C30   121.48  3.000
 605  H29   C29  C28   118.67  3.000
 605  C30   C29  C28   119.83  3.000
 605  C40   C30  C31   117.61  3.000
 605  C40   C30  C29   123.05  3.000
 605  C31   C30  C29   119.33  3.000
 605  H31   C31  C30   119.01  3.000
 605  H31   C31  C26   119.57  3.000
 605  C30   C31  C26   121.40  3.000
 605  O42   C40  N41   122.65  3.000
 605  O42   C40  C30   120.83  3.000
 605  N41   C40  C30   116.53  3.000
 605  HN4A  N41  HN41  116.89  3.000
 605  HN4A  N41  C40   119.62  3.000
 605  HN41  N41  C40   123.06  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
 605  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 605  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 605  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 605  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 605  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 605  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 605  CONST_07  C19   C18  C17  C14    0.00   0.0  0
 605  CONST_08  C19   C20  C21  C14    0.00   0.0  0
 605  CONST_09  C20   C21  C14  C17    0.00   0.0  0
 605  CONST_10  C20   C19  C18  C17    0.00   0.0  0
 605  CONST_11  C26   C19  C18  C17  180.00   0.0  0
 605  CONST_12  C21   C14  C17  C18    0.00   0.0  0
 605  CONST_13  C21   C20  C19  C18    0.00   0.0  0
 605  CONST_16  C28   C27  C26  C19  180.00   0.0  0
 605  CONST_17  C30   C31  C26  C19  180.00   0.0  0
 605  CONST_20  C26   C19  C20  C21  180.00   0.0  0
 605  CONST_21  C29   C28  C27  C26    0.00   0.0  0
 605  CONST_22  C29   C30  C31  C26    0.00   0.0  0
 605  CONST_23  C30   C31  C26  C27    0.00   0.0  0
 605  CONST_24  C30   C29  C28  C27    0.00   0.0  0
 605  CONST_25  C31   C26  C27  C28    0.00   0.0  0
 605  CONST_26  C31   C30  C29  C28    0.00   0.0  0
 605  CONST_27  C10   C3   C2   C1   180.00   0.0  0
 605  CONST_28  F34   C5   C6   C1   180.00   0.0  0
 605  CONST_29  F34   C5   C4   C3   180.00   0.0  0
 605  CONST_30  F35   C2   C3   C4   180.00   0.0  0
 605  CONST_31  C10   C3   C4   C5   180.00   0.0  0
 605  CONST_32  F35   C2   C1   C6   180.00   0.0  0
 605  CONST_33  C18   C17  C14  C11  180.00   0.0  0
 605  CONST_34  C20   C21  C14  C11  180.00   0.0  0
 605  CONST_35  C40   C30  C31  C26  180.00   0.0  0
 605  CONST_36  C40   C30  C29  C28  180.00   0.0  0
 605  CONST_37  H6    C6   C1   C2   180.00   0.0  0
 605  CONST_38  H4    C4   C3   C2   180.00   0.0  0
 605  CONST_39  H1    C1   C2   C3   180.00   0.0  0
 605  CONST_40  H18   C18  C17  C14  180.00   0.0  0
 605  CONST_41  H20   C20  C21  C14  180.00   0.0  0
 605  CONST_42  H21   C21  C14  C17  180.00   0.0  0
 605  CONST_43  H17   C17  C18  C19  180.00   0.0  0
 605  CONST_44  H27   C27  C26  C19    0.00   0.0  0
 605  CONST_45  H31   C31  C26  C19    0.00   0.0  0
 605  CONST_46  H28   C28  C27  C26  180.00   0.0  0
 605  CONST_47  H29   C29  C28  C27  180.00   0.0  0
 605  CONST_48  HN41  N41  C40  C30    0.00   0.0  0
 605  CONST_49  HN4A  N41  C40  C30  180.00   0.0  0
 605  Var_01    C11   C10  C3   C2    80.25  30.0  2
 605  Var_02    N41   C40  C30  C29  -20.00  30.0  2

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
 605  chir_01  C11  C10  C14  N15  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
 605  plan-1  C1    0.020
 605  plan-1  C2    0.020
 605  plan-1  C3    0.020
 605  plan-1  C4    0.020
 605  plan-1  C5    0.020
 605  plan-1  C6    0.020
 605  plan-1  C10   0.020
 605  plan-1  F34   0.020
 605  plan-1  F35   0.020
 605  plan-1  H1    0.020
 605  plan-1  H4    0.020
 605  plan-1  H6    0.020
 605  plan-2  C11   0.020
 605  plan-2  C14   0.020
 605  plan-2  C17   0.020
 605  plan-2  C18   0.020
 605  plan-2  C19   0.020
 605  plan-2  C20   0.020
 605  plan-2  C21   0.020
 605  plan-2  C26   0.020
 605  plan-2  H17   0.020
 605  plan-2  H18   0.020
 605  plan-2  H20   0.020
 605  plan-2  H21   0.020
 605  plan-3  C19   0.020
 605  plan-3  C26   0.020
 605  plan-3  C27   0.020
 605  plan-3  C28   0.020
 605  plan-3  C29   0.020
 605  plan-3  C30   0.020
 605  plan-3  C31   0.020
 605  plan-3  C40   0.020
 605  plan-3  H27   0.020
 605  plan-3  H28   0.020
 605  plan-3  H29   0.020
 605  plan-3  H31   0.020
 605  plan-4  C30   0.020
 605  plan-4  C40   0.020
 605  plan-4  N41   0.020
 605  plan-4  O42   0.020
 605  plan-4  HN41  0.020
 605  plan-4  HN4A  0.020

