# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:12:55 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1NC(=O)CCC/C=C/CC(=O)Nc2ccccc2
#
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
 BXL  BXL  (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide  ligand  48  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BXL
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
 BXL  C1    C  CR16  0  -0.244  -8.3141   1.4194   0.8375
 BXL  N1    N  NH1   0  -0.745  -5.3663  -0.6477   0.1670
 BXL  O1    O  O     0  -0.459  -3.4752   0.0676  -0.8804
 BXL  C2    C  CR16  0  -0.274  -8.0178   2.6062   0.1788
 BXL  N2    N  NH1   0  -0.744   4.6489  -0.4895  -0.6422
 BXL  O2    O  O     0  -0.476   3.4640  -0.1083   1.2390
 BXL  C3    C  CR16  0  -0.244  -6.8144   2.7118  -0.5020
 BXL  N3    N  NH2   0  -0.847   6.7252  -0.8530   1.2283
 BXL  C4    C  CR16  0  -0.317  -5.9056   1.6611  -0.5342
 BXL  C5    C  CR6   0   0.373  -6.2035   0.4709   0.1326
 BXL  C6    C  CR16  0  -0.348  -7.4187   0.3643   0.8160
 BXL  C7    C  C     0   0.551  -4.0966  -0.7976  -0.2939
 BXL  C8    C  CH2   0  -0.671  -3.5164  -2.1706   0.0012
 BXL  C9    C  C1    0  -0.191  -2.1342  -2.3444  -0.5355
 BXL  C10   C  C1    0  -0.205  -1.0681  -2.5624   0.2265
 BXL  C11   C  CH2   0  -0.486   0.3281  -2.7419  -0.2759
 BXL  C12   C  CH2   0  -0.417   1.2448  -1.6071   0.1813
 BXL  C13   C  CH2   0  -0.586   2.6917  -1.8467  -0.2274
 BXL  C14   C  C     0   0.540   3.6166  -0.7298   0.2017
 BXL  C15   C  CR6   0   0.253   5.6041   0.5310  -0.4116
 BXL  C16   C  CR16  0  -0.280   5.5178   1.7286  -1.1072
 BXL  C17   C  CR16  0  -0.296   6.4503   2.7373  -0.9172
 BXL  C18   C  CR16  0  -0.249   7.4773   2.5330  -0.0031
 BXL  C19   C  CR16  0  -0.339   7.5754   1.3431   0.6969
 BXL  C20   C  CR6   0   0.281   6.6442   0.3140   0.5069
 BXL  H1    H  HCR6  0   0.259  -9.2471   1.3110   1.3754
 BXL  HN1   H  HNH1  0   0.417  -5.7517  -1.4452   0.6509
 BXL  H2    H  HCR6  0   0.255  -8.7148   3.4331   0.1963
 BXL  HN2   H  HNH1  0   0.405   4.6730  -0.9768  -1.5248
 BXL  H3    H  HCR6  0   0.257  -6.5673   3.6278  -1.0236
 BXL  HN3   H  HNH2  0   0.375   6.2768  -1.6558   0.8166
 BXL  HN3A  H  HNH2  0   0.382   7.6384  -1.0753   1.5907
 BXL  H4    H  HCR6  0   0.277  -4.9813   1.7777  -1.0751
 BXL  H6    H  HCR6  0   0.268  -7.6626  -0.5547   1.3367
 BXL  H8    H  HCH2  0   0.290  -3.5301  -2.3309   1.0839
 BXL  H8A   H  HCH2  0   0.285  -4.1895  -2.9248  -0.4219
 BXL  H9    H  H     0   0.240  -2.0190  -2.3061  -1.6151
 BXL  H10   H  H     0   0.236  -1.1921  -2.5957   1.3074
 BXL  H11   H  HCH2  0   0.232   0.7270  -3.6923   0.0958
 BXL  H11A  H  HCH2  0   0.234   0.3322  -2.8052  -1.3677
 BXL  H12   H  HCH2  0   0.233   0.8875  -0.6664  -0.2457
 BXL  H12A  H  HCH2  0   0.231   1.1814  -1.5000   1.2664
 BXL  H13   H  HCH2  0   0.273   3.0575  -2.7689   0.2375
 BXL  H13A  H  HCH2  0   0.252   2.7604  -2.0075  -1.3065
 BXL  H16   H  HCR6  0   0.257   4.7039   1.8611  -1.8097
 BXL  H17   H  HCR6  0   0.249   6.3744   3.6652  -1.4676
 BXL  H18   H  HCR6  0   0.253   8.2150   3.3072   0.1662
 BXL  H19   H  HCR6  0   0.257   8.3851   1.1962   1.4020

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
 BXL  C2   C1    aromatic  1.389  0.020  1.389
 BXL  C1   C6    aromatic  1.384  0.020  1.384
 BXL  C1   H1    single    0.930  0.020  1.080
 BXL  C5   N1    single    1.398  0.020  1.398
 BXL  N1   C7    single    1.359  0.020  1.359
 BXL  N1   HN1   single    0.860  0.020  1.020
 BXL  C7   O1    double    1.216  0.020  1.216
 BXL  C3   C2    aromatic  1.387  0.020  1.387
 BXL  C2   H2    single    0.930  0.020  1.080
 BXL  N2   C15   single    1.417  0.020  1.417
 BXL  N2   C14   single    1.355  0.020  1.355
 BXL  N2   HN2   single    0.860  0.020  1.020
 BXL  C14  O2    double    1.219  0.020  1.219
 BXL  C3   C4    aromatic  1.390  0.020  1.390
 BXL  C3   H3    single    0.930  0.020  1.080
 BXL  C20  N3    single    1.374  0.020  1.374
 BXL  N3   HN3   single    0.890  0.020  1.040
 BXL  N3   HN3A  single    0.890  0.020  1.040
 BXL  C4   C5    aromatic  1.396  0.020  1.396
 BXL  C4   H4    single    0.930  0.020  1.080
 BXL  C5   C6    aromatic  1.398  0.020  1.398
 BXL  C6   H6    single    0.930  0.020  1.080
 BXL  C7   C8    single    1.520  0.020  1.520
 BXL  C8   C9    single    1.493  0.020  1.493
 BXL  C8   H8    single    0.970  0.020  1.090
 BXL  C8   H8A   single    0.970  0.020  1.090
 BXL  C9   C10   double    1.328  0.020  1.328
 BXL  C9   H9    single    0.930  0.020  1.080
 BXL  C10  C11   single    1.495  0.020  1.495
 BXL  C10  H10   single    0.930  0.020  1.080
 BXL  C12  C11   single    1.529  0.020  1.529
 BXL  C11  H11   single    0.970  0.020  1.090
 BXL  C11  H11A  single    0.970  0.020  1.090
 BXL  C12  C13   single    1.522  0.020  1.522
 BXL  C12  H12   single    0.970  0.020  1.090
 BXL  C12  H12A  single    0.970  0.020  1.090
 BXL  C13  C14   single    1.512  0.020  1.512
 BXL  C13  H13   single    0.970  0.020  1.090
 BXL  C13  H13A  single    0.970  0.020  1.090
 BXL  C16  C15   aromatic  1.388  0.020  1.388
 BXL  C15  C20   aromatic  1.404  0.020  1.404
 BXL  C16  C17   aromatic  1.387  0.020  1.387
 BXL  C16  H16   single    0.930  0.020  1.080
 BXL  C17  C18   aromatic  1.390  0.020  1.390
 BXL  C17  H17   single    0.930  0.020  1.080
 BXL  C18  C19   aromatic  1.384  0.020  1.384
 BXL  C18  H18   single    0.930  0.020  1.080
 BXL  C20  C19   aromatic  1.401  0.020  1.401
 BXL  C19  H19   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
 BXL  H1    C1   C6   119.28  3.000
 BXL  H1    C1   C2   120.33  3.000
 BXL  C6    C1   C2   120.39  3.000
 BXL  HN1   N1   C7   115.61  3.000
 BXL  HN1   N1   C5   114.54  3.000
 BXL  C7    N1   C5   129.76  3.000
 BXL  H2    C2   C3   120.60  3.000
 BXL  H2    C2   C1   120.53  3.000
 BXL  C3    C2   C1   118.88  3.000
 BXL  HN2   N2   C15  118.32  3.000
 BXL  HN2   N2   C14  118.54  3.000
 BXL  C15   N2   C14  122.69  3.000
 BXL  H3    C3   C4   118.64  3.000
 BXL  H3    C3   C2   119.94  3.000
 BXL  C4    C3   C2   121.42  3.000
 BXL  HN3A  N3   HN3  112.00  3.000
 BXL  HN3A  N3   C20  115.46  3.000
 BXL  HN3   N3   C20  115.84  3.000
 BXL  H4    C4   C5   121.00  3.000
 BXL  H4    C4   C3   119.40  3.000
 BXL  C5    C4   C3   119.60  3.000
 BXL  C6    C5   C4   118.93  3.000
 BXL  C6    C5   N1   116.59  3.000
 BXL  C4    C5   N1   124.48  3.000
 BXL  H6    C6   C5   119.66  3.000
 BXL  H6    C6   C1   119.56  3.000
 BXL  C5    C6   C1   120.78  3.000
 BXL  C8    C7   O1   122.79  3.000
 BXL  C8    C7   N1   112.98  3.000
 BXL  O1    C7   N1   124.23  3.000
 BXL  H8A   C8   H8   105.88  3.000
 BXL  H8A   C8   C9   110.47  3.000
 BXL  H8    C8   C9   110.50  3.000
 BXL  H8A   C8   C7   108.20  3.000
 BXL  H8    C8   C7   108.64  3.000
 BXL  C9    C8   C7   112.88  3.000
 BXL  H9    C9   C10  119.39  3.000
 BXL  H9    C9   C8   116.83  3.000
 BXL  C10   C9   C8   123.77  3.000
 BXL  H10   C10  C11  115.88  3.000
 BXL  H10   C10  C9   118.89  3.000
 BXL  C11   C10  C9   125.21  3.000
 BXL  H11A  C11  H11  106.69  3.000
 BXL  H11A  C11  C12  109.83  3.000
 BXL  H11   C11  C12  108.91  3.000
 BXL  H11A  C11  C10  110.24  3.000
 BXL  H11   C11  C10  109.28  3.000
 BXL  C12   C11  C10  111.74  3.000
 BXL  H12A  C12  H12  106.54  3.000
 BXL  H12A  C12  C13  109.71  3.000
 BXL  H12   C12  C13  109.96  3.000
 BXL  H12A  C12  C11  109.57  3.000
 BXL  H12   C12  C11  109.02  3.000
 BXL  C13   C12  C11  111.89  3.000
 BXL  H13A  C13  H13  105.90  3.000
 BXL  H13A  C13  C14  110.51  3.000
 BXL  H13   C13  C14  107.28  3.000
 BXL  H13A  C13  C12  110.35  3.000
 BXL  H13   C13  C12  109.62  3.000
 BXL  C14   C13  C12  112.88  3.000
 BXL  C13   C14  O2   122.79  3.000
 BXL  C13   C14  N2   114.85  3.000
 BXL  O2    C14  N2   122.35  3.000
 BXL  C20   C15  C16  120.48  3.000
 BXL  C20   C15  N2   119.63  3.000
 BXL  C16   C15  N2   119.88  3.000
 BXL  H16   C16  C17  120.34  3.000
 BXL  H16   C16  C15  118.51  3.000
 BXL  C17   C16  C15  121.15  3.000
 BXL  H17   C17  C18  120.84  3.000
 BXL  H17   C17  C16  120.48  3.000
 BXL  C18   C17  C16  118.69  3.000
 BXL  H18   C18  C19  119.18  3.000
 BXL  H18   C18  C17  120.07  3.000
 BXL  C19   C18  C17  120.75  3.000
 BXL  H19   C19  C20  119.04  3.000
 BXL  H19   C19  C18  119.91  3.000
 BXL  C20   C19  C18  121.06  3.000
 BXL  C19   C20  C15  117.87  3.000
 BXL  C19   C20  N3   120.89  3.000
 BXL  C15   C20  N3   121.21  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
 BXL  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BXL  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 BXL  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 BXL  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 BXL  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 BXL  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 BXL  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 BXL  CONST_08  C18  C19  C20  C15     0.00   0.0  0
 BXL  CONST_09  C19  C20  C15  C16     0.00   0.0  0
 BXL  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 BXL  CONST_11  C20  C15  C16  C17     0.00   0.0  0
 BXL  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 BXL  CONST_13  N1   C5   C6   C1    180.00   0.0  0
 BXL  CONST_14  C3   C4   C5   N1    180.00   0.0  0
 BXL  CONST_15  C17  C16  C15  N2    180.00   0.0  0
 BXL  CONST_16  C19  C20  C15  N2    180.00   0.0  0
 BXL  CONST_17  C16  C15  C20  N3    180.00   0.0  0
 BXL  CONST_18  C18  C19  C20  N3    180.00   0.0  0
 BXL  CONST_19  H3   C3   C2   C1    180.00   0.0  0
 BXL  CONST_20  H6   C6   C1   C2    180.00   0.0  0
 BXL  CONST_21  H4   C4   C3   C2    180.00   0.0  0
 BXL  CONST_22  H1   C1   C2   C3    180.00   0.0  0
 BXL  CONST_23  H2   C2   C3   C4    180.00   0.0  0
 BXL  CONST_24  H17  C17  C16  C15   180.00   0.0  0
 BXL  CONST_25  H19  C19  C20  C15   180.00   0.0  0
 BXL  CONST_26  H18  C18  C17  C16   180.00   0.0  0
 BXL  CONST_27  H16  C16  C17  C18   180.00   0.0  0
 BXL  CONST_28  C7   N1   C5   C4      0.00   0.0  0
 BXL  CONST_29  C7   N1   C5   C6    180.00   0.0  0
 BXL  CONST_32  HN1  N1   C5   C4    180.00   0.0  0
 BXL  CONST_36  C5   N1   C7   O1      0.00   0.0  0
 BXL  CONST_37  C15  N2   C14  O2      0.00   0.0  0
 BXL  CONST_38  C8   C7   N1   C5    180.00   0.0  0
 BXL  CONST_39  C15  N2   C14  C13   180.00   0.0  0
 BXL  Var_01    C11  C10  C9   C8    179.95   0.0  2
 BXL  Var_02    C9   C8   C7   N1    178.58  30.0  3
 BXL  Var_03    C12  C13  C14  N2   -146.86  30.0  1
 BXL  Var_04    C10  C9   C8   C7    117.19  30.0  3
 BXL  Var_05    C12  C11  C10  C9    114.71  30.0  3
 BXL  Var_06    C13  C12  C11  C10   175.13  30.0  1
 BXL  Var_07    C14  C13  C12  C11   179.42  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
 BXL  plan-1  C1    0.020
 BXL  plan-1  N1    0.020
 BXL  plan-1  C2    0.020
 BXL  plan-1  C3    0.020
 BXL  plan-1  C4    0.020
 BXL  plan-1  C5    0.020
 BXL  plan-1  C6    0.020
 BXL  plan-1  H1    0.020
 BXL  plan-1  H2    0.020
 BXL  plan-1  H3    0.020
 BXL  plan-1  H4    0.020
 BXL  plan-1  H6    0.020
 BXL  plan-2  C8    0.020
 BXL  plan-2  C9    0.020
 BXL  plan-2  C10   0.020
 BXL  plan-2  C11   0.020
 BXL  plan-2  H9    0.020
 BXL  plan-2  H10   0.020
 BXL  plan-3  N2    0.020
 BXL  plan-3  N3    0.020
 BXL  plan-3  C15   0.020
 BXL  plan-3  C16   0.020
 BXL  plan-3  C17   0.020
 BXL  plan-3  C18   0.020
 BXL  plan-3  C19   0.020
 BXL  plan-3  C20   0.020
 BXL  plan-3  H16   0.020
 BXL  plan-3  H17   0.020
 BXL  plan-3  H18   0.020
 BXL  plan-3  H19   0.020
 BXL  plan-4  N1    0.020
 BXL  plan-4  O1    0.020
 BXL  plan-4  C5    0.020
 BXL  plan-4  C7    0.020
 BXL  plan-4  C8    0.020
 BXL  plan-4  HN1   0.020
 BXL  plan-5  N2    0.020
 BXL  plan-5  O2    0.020
 BXL  plan-5  C13   0.020
 BXL  plan-5  C14   0.020
 BXL  plan-5  C15   0.020
 BXL  plan-5  HN2   0.020
 BXL  plan-6  N3    0.020
 BXL  plan-6  C20   0.020
 BXL  plan-6  HN3   0.020
 BXL  plan-6  HN3A  0.020

