# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:01:55 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N-(4-aminobiphenyl-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1NC(=O)c2ccccc2)c3ccccc3
#
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
 LLX  LLX  N-(4-aminobiphenyl-3-yl)benzamide  ligand  38  22  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LLX
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
 LLX  N1    N  NH2   0  -0.849  -0.7901   3.3770  -0.7481
 LLX  C2    C  CR6   0   0.251   0.2280   2.4747  -0.5511
 LLX  C3    C  CR16  0  -0.318   1.5681   2.8340  -0.7341
 LLX  C4    C  CR16  0  -0.314   2.5879   1.9319  -0.5029
 LLX  C5    C  CR6   0   0.067   2.3256   0.6300  -0.0698
 LLX  C6    C  CR16  0  -0.345   0.9936   0.2798   0.1362
 LLX  C7    C  CR6   0   0.305  -0.0390   1.1735  -0.0975
 LLX  N8    N  NH1   0  -0.764  -1.3795   0.7989   0.1396
 LLX  C9    C  C     0   0.519  -1.9959  -0.2257  -0.4995
 LLX  O10   O  O     0  -0.462  -1.4567  -0.8748  -1.3792
 LLX  C11   C  CR6   0  -0.041  -3.3970  -0.5089  -0.0669
 LLX  C12   C  CR16  0  -0.268  -4.2557  -1.1151  -0.9823
 LLX  C13   C  CR16  0  -0.243  -5.5635  -1.4068  -0.6287
 LLX  C14   C  CR16  0  -0.249  -6.0210  -1.1164   0.6507
 LLX  C15   C  CR16  0  -0.240  -5.1652  -0.5316   1.5738
 LLX  C16   C  CR16  0  -0.294  -3.8593  -0.2260   1.2172
 LLX  C17   C  CR6   0   0.097   3.4119  -0.3391   0.1662
 LLX  C18   C  CR16  0  -0.319   4.6525   0.0747   0.6575
 LLX  C19   C  CR16  0  -0.239   5.6735  -0.8378   0.8793
 LLX  C20   C  CR16  0  -0.272   5.4756  -2.1878   0.6203
 LLX  C21   C  CR16  0  -0.239   4.2472  -2.6137   0.1319
 LLX  C22   C  CR16  0  -0.319   3.2292  -1.6994  -0.0957
 LLX  HN1   H  HNH2  0   0.378  -1.6810   2.9900  -1.0179
 LLX  HN1A  H  HNH2  0   0.386  -0.5511   4.1834  -1.3029
 LLX  H3    H  HCR6  0   0.263   1.8060   3.8307  -1.0859
 LLX  H4    H  HCR6  0   0.253   3.6076   2.2458  -0.6881
 LLX  H6    H  HCR6  0   0.257   0.7441  -0.7027   0.5168
 LLX  HN8   H  HNH1  0   0.411  -1.9191   1.3776   0.7660
 LLX  H12   H  HCR6  0   0.262  -3.9026  -1.3505  -1.9774
 LLX  H13   H  HCR6  0   0.264  -6.2261  -1.8645  -1.3516
 LLX  H14   H  HCR6  0   0.265  -7.0404  -1.3507   0.9277
 LLX  H15   H  HCR6  0   0.266  -5.5099  -0.3169   2.5765
 LLX  H16   H  HCR6  0   0.263  -3.2054   0.2084   1.9632
 LLX  H18   H  HCR6  0   0.251   4.8208   1.1197   0.8867
 LLX  H19   H  HCR6  0   0.256   6.6237  -0.4918   1.2651
 LLX  H20   H  HCR6  0   0.255   6.2703  -2.9008   0.7970
 LLX  H21   H  HCR6  0   0.256   4.0814  -3.6616  -0.0823
 LLX  H22   H  HCR6  0   0.249   2.2876  -2.0480  -0.5017

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
 LLX  C2   N1    single    1.375  0.020  1.375
 LLX  N1   HN1   single    0.890  0.020  1.040
 LLX  N1   HN1A  single    0.890  0.020  1.040
 LLX  C3   C2    aromatic  1.400  0.020  1.400
 LLX  C2   C7    aromatic  1.404  0.020  1.404
 LLX  C4   C3    aromatic  1.381  0.020  1.381
 LLX  C3   H3    single    0.930  0.020  1.080
 LLX  C4   C5    aromatic  1.397  0.020  1.397
 LLX  C4   H4    single    0.930  0.020  1.080
 LLX  C17  C5    single    1.475  0.020  1.475
 LLX  C5   C6    aromatic  1.393  0.020  1.393
 LLX  C6   C7    aromatic  1.386  0.020  1.386
 LLX  C6   H6    single    0.930  0.020  1.080
 LLX  C7   N8    single    1.412  0.020  1.412
 LLX  N8   C9    single    1.356  0.020  1.356
 LLX  N8   HN8   single    0.860  0.020  1.020
 LLX  O10  C9    double    1.219  0.020  1.219
 LLX  C9   C11   single    1.493  0.020  1.493
 LLX  C16  C11   aromatic  1.394  0.020  1.394
 LLX  C11  C12   aromatic  1.394  0.020  1.394
 LLX  C12  C13   aromatic  1.386  0.020  1.386
 LLX  C12  H12   single    0.930  0.020  1.080
 LLX  C14  C13   aromatic  1.389  0.020  1.389
 LLX  C13  H13   single    0.930  0.020  1.080
 LLX  C15  C14   aromatic  1.388  0.020  1.388
 LLX  C14  H14   single    0.930  0.020  1.080
 LLX  C16  C15   aromatic  1.388  0.020  1.388
 LLX  C15  H15   single    0.930  0.020  1.080
 LLX  C16  H16   single    0.930  0.020  1.080
 LLX  C22  C17   aromatic  1.397  0.020  1.397
 LLX  C17  C18   aromatic  1.397  0.020  1.397
 LLX  C19  C18   aromatic  1.387  0.020  1.387
 LLX  C18  H18   single    0.930  0.020  1.080
 LLX  C20  C19   aromatic  1.389  0.020  1.389
 LLX  C19  H19   single    0.930  0.020  1.080
 LLX  C21  C20   aromatic  1.389  0.020  1.389
 LLX  C20  H20   single    0.930  0.020  1.080
 LLX  C21  C22   aromatic  1.387  0.020  1.387
 LLX  C21  H21   single    0.930  0.020  1.080
 LLX  C22  H22   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
 LLX  HN1A  N1   HN1  111.69  3.000
 LLX  HN1A  N1   C2   115.38  3.000
 LLX  HN1   N1   C2   116.16  3.000
 LLX  C7    C2   C3   117.54  3.000
 LLX  C7    C2   N1   120.93  3.000
 LLX  C3    C2   N1   121.46  3.000
 LLX  H3    C3   C4   119.55  3.000
 LLX  H3    C3   C2   119.27  3.000
 LLX  C4    C3   C2   121.17  3.000
 LLX  H4    C4   C5   120.00  3.000
 LLX  H4    C4   C3   118.52  3.000
 LLX  C5    C4   C3   121.47  3.000
 LLX  C17   C5   C6   121.03  3.000
 LLX  C6    C5   C4   117.38  3.000
 LLX  C17   C5   C4   121.59  3.000
 LLX  H6    C6   C7   118.21  3.000
 LLX  H6    C6   C5   120.04  3.000
 LLX  C7    C6   C5   121.72  3.000
 LLX  N8    C7   C6   120.54  3.000
 LLX  N8    C7   C2   118.73  3.000
 LLX  C6    C7   C2   120.71  3.000
 LLX  HN8   N8   C9   118.86  3.000
 LLX  HN8   N8   C7   117.38  3.000
 LLX  C9    N8   C7   123.57  3.000
 LLX  C11   C9   O10  121.53  3.000
 LLX  C11   C9   N8   115.68  3.000
 LLX  O10   C9   N8   122.78  3.000
 LLX  C16   C11  C12  119.27  3.000
 LLX  C12   C11  C9   118.05  3.000
 LLX  C16   C11  C9   122.65  3.000
 LLX  H12   C12  C13  119.80  3.000
 LLX  H12   C12  C11  119.84  3.000
 LLX  C13   C12  C11  120.36  3.000
 LLX  H13   C13  C14  120.13  3.000
 LLX  H13   C13  C12  119.76  3.000
 LLX  C14   C13  C12  120.10  3.000
 LLX  H14   C14  C15  120.12  3.000
 LLX  H14   C14  C13  120.04  3.000
 LLX  C15   C14  C13  119.84  3.000
 LLX  H15   C15  C16  119.62  3.000
 LLX  H15   C15  C14  120.24  3.000
 LLX  C16   C15  C14  120.14  3.000
 LLX  H16   C16  C15  118.65  3.000
 LLX  H16   C16  C11  121.05  3.000
 LLX  C15   C16  C11  120.27  3.000
 LLX  C22   C17  C18  118.06  3.000
 LLX  C18   C17  C5   121.05  3.000
 LLX  C22   C17  C5   120.90  3.000
 LLX  H18   C18  C19  119.11  3.000
 LLX  H18   C18  C17  119.88  3.000
 LLX  C19   C18  C17  121.00  3.000
 LLX  H19   C19  C20  120.15  3.000
 LLX  H19   C19  C18  119.53  3.000
 LLX  C20   C19  C18  120.32  3.000
 LLX  H20   C20  C21  120.32  3.000
 LLX  H20   C20  C19  120.36  3.000
 LLX  C21   C20  C19  119.32  3.000
 LLX  H21   C21  C22  119.55  3.000
 LLX  H21   C21  C20  120.13  3.000
 LLX  C22   C21  C20  120.31  3.000
 LLX  H22   C22  C21  119.17  3.000
 LLX  H22   C22  C17  119.82  3.000
 LLX  C21   C22  C17  121.00  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
 LLX  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 LLX  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 LLX  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 LLX  CONST_04  C17  C5   C4   C3   180.00   0.0  0
 LLX  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 LLX  CONST_06  C7   C2   C3   C4     0.00   0.0  0
 LLX  CONST_09  C7   C6   C5   C4     0.00   0.0  0
 LLX  CONST_10  C21  C22  C17  C5   180.00   0.0  0
 LLX  CONST_11  C19  C18  C17  C5   180.00   0.0  0
 LLX  CONST_14  C17  C5   C6   C7   180.00   0.0  0
 LLX  CONST_15  C14  C15  C16  C11    0.00   0.0  0
 LLX  CONST_16  C14  C13  C12  C11    0.00   0.0  0
 LLX  CONST_17  C15  C16  C11  C12    0.00   0.0  0
 LLX  CONST_18  C15  C14  C13  C12    0.00   0.0  0
 LLX  CONST_19  C16  C11  C12  C13    0.00   0.0  0
 LLX  CONST_20  C16  C15  C14  C13    0.00   0.0  0
 LLX  CONST_21  C20  C21  C22  C17    0.00   0.0  0
 LLX  CONST_22  C20  C19  C18  C17    0.00   0.0  0
 LLX  CONST_23  C21  C22  C17  C18    0.00   0.0  0
 LLX  CONST_24  C21  C20  C19  C18    0.00   0.0  0
 LLX  CONST_25  C22  C17  C18  C19    0.00   0.0  0
 LLX  CONST_26  C22  C21  C20  C19    0.00   0.0  0
 LLX  CONST_27  C4   C3   C2   N1   180.00   0.0  0
 LLX  CONST_28  C6   C7   C2   N1   180.00   0.0  0
 LLX  CONST_29  N8   C7   C2   C3   180.00   0.0  0
 LLX  CONST_30  N8   C7   C6   C5   180.00   0.0  0
 LLX  CONST_31  C15  C16  C11  C9   180.00   0.0  0
 LLX  CONST_32  C13  C12  C11  C9   180.00   0.0  0
 LLX  CONST_33  H4   C4   C3   C2   180.00   0.0  0
 LLX  CONST_34  H6   C6   C7   C2   180.00   0.0  0
 LLX  CONST_35  H3   C3   C4   C5   180.00   0.0  0
 LLX  CONST_36  H22  C22  C17  C5     0.00   0.0  0
 LLX  CONST_37  H18  C18  C17  C5     0.00   0.0  0
 LLX  CONST_38  H15  C15  C16  C11  180.00   0.0  0
 LLX  CONST_39  H13  C13  C12  C11  180.00   0.0  0
 LLX  CONST_40  H16  C16  C11  C12  180.00   0.0  0
 LLX  CONST_41  H14  C14  C13  C12  180.00   0.0  0
 LLX  CONST_42  H12  C12  C13  C14  180.00   0.0  0
 LLX  CONST_43  H21  C21  C22  C17  180.00   0.0  0
 LLX  CONST_44  H19  C19  C18  C17  180.00   0.0  0
 LLX  CONST_45  H20  C20  C19  C18  180.00   0.0  0
 LLX  CONST_46  C11  C9   N8   C7   180.00   0.0  0
 LLX  CONST_52  O10  C9   N8   C7     0.00   0.0  0
 LLX  Var_01    C16  C11  C9   N8   -27.89  30.0  2

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
 LLX  plan-1  N1    0.020
 LLX  plan-1  C2    0.020
 LLX  plan-1  C3    0.020
 LLX  plan-1  C4    0.020
 LLX  plan-1  C5    0.020
 LLX  plan-1  C6    0.020
 LLX  plan-1  C7    0.020
 LLX  plan-1  N8    0.020
 LLX  plan-1  C17   0.020
 LLX  plan-1  H3    0.020
 LLX  plan-1  H4    0.020
 LLX  plan-1  H6    0.020
 LLX  plan-2  C9    0.020
 LLX  plan-2  C11   0.020
 LLX  plan-2  C12   0.020
 LLX  plan-2  C13   0.020
 LLX  plan-2  C14   0.020
 LLX  plan-2  C15   0.020
 LLX  plan-2  C16   0.020
 LLX  plan-2  H12   0.020
 LLX  plan-2  H13   0.020
 LLX  plan-2  H14   0.020
 LLX  plan-2  H15   0.020
 LLX  plan-2  H16   0.020
 LLX  plan-3  C5    0.020
 LLX  plan-3  C17   0.020
 LLX  plan-3  C18   0.020
 LLX  plan-3  C19   0.020
 LLX  plan-3  C20   0.020
 LLX  plan-3  C21   0.020
 LLX  plan-3  C22   0.020
 LLX  plan-3  H18   0.020
 LLX  plan-3  H19   0.020
 LLX  plan-3  H20   0.020
 LLX  plan-3  H21   0.020
 LLX  plan-3  H22   0.020
 LLX  plan-4  C7    0.020
 LLX  plan-4  N8    0.020
 LLX  plan-4  C9    0.020
 LLX  plan-4  O10   0.020
 LLX  plan-4  C11   0.020
 LLX  plan-4  HN8   0.020
 LLX  plan-5  N1    0.020
 LLX  plan-5  C2    0.020
 LLX  plan-5  HN1   0.020
 LLX  plan-5  HN1A  0.020

