# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 00:34:13 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: N-[4-(benzyloxy)phenyl]-L-alpha-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
#
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
 4BO  4BO  N-[4-(benzyloxy)phenyl]-L-alpha-asparagine  ligand  40  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4BO
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
 4BO  C12   C  CR16   0  -0.301   0.2957   1.2677   0.2239
 4BO  C13   C  CR16   0  -0.337  -1.0853   1.2529   0.3142
 4BO  C24   C  CR16   0  -0.303  -6.3261  -0.1616  -1.1241
 4BO  C11   C  CR6    0   0.353   0.9707   0.2109  -0.3929
 4BO  C14   C  CR6    0   0.372  -1.8359   0.1998  -0.2039
 4BO  C15   C  CR16   0  -0.369  -1.1688  -0.8510  -0.8261
 4BO  O1    O  O      0  -0.603   7.0455  -1.1342  -0.3997
 4BO  C4    C  CH2    0  -0.589   5.1300  -0.4625   0.8658
 4BO  C7    C  C      0   0.547   3.3298   0.9542  -0.0709
 4BO  C5    C  CH1    0  -0.235   4.7438   0.4453  -0.3080
 4BO  C20   C  CR16   0  -0.285  -5.7974  -0.5846   1.1780
 4BO  C21   C  CR16   0  -0.242  -7.1111  -0.3155   1.5312
 4BO  C22   C  CR16   0  -0.262  -8.0384   0.0292   0.5541
 4BO  C23   C  CR16   0  -0.241  -7.6446   0.1051  -0.7742
 4BO  C19   C  CR6    0   0.100  -5.3944  -0.5119  -0.1538
 4BO  C18   C  CH2    0  -0.265  -3.9704  -0.7996  -0.5233
 4BO  O17   O  O2     0  -0.472  -3.1770   0.2830  -0.0606
 4BO  C16   C  CR16   0  -0.339   0.2153  -0.8368  -0.9121
 4BO  N9    N  NH1    0  -0.740   2.3621   0.1262  -0.5335
 4BO  O8    O  O      0  -0.476   3.1103   1.9949   0.5266
 4BO  N6    N  NH2    0  -0.791   5.6217   1.5815  -0.5182
 4BO  O3    O  OC    -1  -0.616   6.9544  -1.6789   1.7583
 4BO  H12   H  HCR6   0   0.281   0.8337   2.1041   0.6377
 4BO  H13   H  HCR6   0   0.263  -1.5926   2.0791   0.7967
 4BO  H24   H  HCR6   0   0.255  -6.0223  -0.1006  -2.1625
 4BO  H15   H  HCR6   0   0.284  -1.6990  -1.6915  -1.2520
 4BO  H4    H  HCH2   0   0.238   4.3818  -1.2549   0.9883
 4BO  H4A   H  HCH2   0   0.230   5.1061   0.1152   1.7960
 4BO  H5    H  HCH1   0   0.244   4.7571  -0.1554  -1.2221
 4BO  H20   H  HCR6   0   0.254  -5.0814  -0.8612   1.9432
 4BO  H21   H  HCR6   0   0.258  -7.4137  -0.3785   2.5686
 4BO  H22   H  HCR6   0   0.258  -9.0649   0.2351   0.8287
 4BO  H23   H  HCR6   0   0.258  -8.3616   0.3720  -1.5398
 4BO  H18   H  HCH2   0   0.239  -3.6404  -1.7356  -0.0587
 4BO  H18A  H  HCH2   0   0.241  -3.8716  -0.9147  -1.6081
 4BO  H16   H  HCR6   0   0.272   0.7118  -1.6697  -1.3957
 4BO  HN9   H  HNH1   0   0.413   2.6837  -0.6946  -1.0244
 4BO  HN6   H  HNH2   0   0.334   5.6400   2.1478   0.3218
 4BO  HN6A  H  HNH2   0   0.346   6.5592   1.2178  -0.6350
 4BO  C2    C  C      0   0.423   6.5065  -1.1455   0.7254

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
 4BO  C11  C12   aromatic  1.397  0.020  1.397
 4BO  C12  C13   aromatic  1.384  0.020  1.384
 4BO  C12  H12   single    0.930  0.020  1.080
 4BO  C14  C13   aromatic  1.393  0.020  1.393
 4BO  C13  H13   single    0.930  0.020  1.080
 4BO  C19  C24   aromatic  1.390  0.020  1.390
 4BO  C24  C23   aromatic  1.390  0.020  1.390
 4BO  C24  H24   single    0.930  0.020  1.080
 4BO  N9   C11   single    1.401  0.020  1.401
 4BO  C16  C11   aromatic  1.392  0.020  1.392
 4BO  C15  C14   aromatic  1.391  0.020  1.391
 4BO  C14  O17   single    1.351  0.020  1.351
 4BO  C16  C15   aromatic  1.387  0.020  1.387
 4BO  C15  H15   single    0.930  0.020  1.080
 4BO  O1   C2    deloc     1.248  0.020  1.248
 4BO  C2   O3    deloc     1.246  0.020  1.246
 4BO  C2   C4    single    1.543  0.020  1.543
 4BO  C5   C4    single    1.533  0.020  1.533
 4BO  C4   H4    single    0.970  0.020  1.090
 4BO  C4   H4A   single    0.970  0.020  1.090
 4BO  C5   C7    single    1.521  0.020  1.521
 4BO  O8   C7    double    1.220  0.020  1.220
 4BO  C7   N9    single    1.355  0.020  1.355
 4BO  C5   N6    single    1.451  0.020  1.451
 4BO  C5   H5    single    0.970  0.020  1.090
 4BO  C19  C20   aromatic  1.393  0.020  1.393
 4BO  C20  C21   aromatic  1.387  0.020  1.387
 4BO  C20  H20   single    0.930  0.020  1.080
 4BO  C21  C22   aromatic  1.390  0.020  1.390
 4BO  C21  H21   single    0.930  0.020  1.080
 4BO  C23  C22   aromatic  1.388  0.020  1.388
 4BO  C22  H22   single    0.930  0.020  1.080
 4BO  C23  H23   single    0.930  0.020  1.080
 4BO  C18  C19   single    1.499  0.020  1.499
 4BO  O17  C18   single    1.420  0.020  1.420
 4BO  C18  H18   single    0.970  0.020  1.090
 4BO  C18  H18A  single    0.970  0.020  1.090
 4BO  C16  H16   single    0.930  0.020  1.080
 4BO  N9   HN9   single    0.860  0.020  1.020
 4BO  N6   HN6   single    0.890  0.020  1.040
 4BO  N6   HN6A  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
 4BO  H12   C12  C11  121.04  3.000
 4BO  H12   C12  C13  118.79  3.000
 4BO  C11   C12  C13  120.17  3.000
 4BO  H13   C13  C14  119.34  3.000
 4BO  H13   C13  C12  119.23  3.000
 4BO  C14   C13  C12  121.43  3.000
 4BO  H24   C24  C19  119.68  3.000
 4BO  H24   C24  C23  119.76  3.000
 4BO  C19   C24  C23  120.56  3.000
 4BO  N9    C11  C16  117.13  3.000
 4BO  C16   C11  C12  118.14  3.000
 4BO  N9    C11  C12  124.73  3.000
 4BO  O17   C14  C15  124.73  3.000
 4BO  O17   C14  C13  116.66  3.000
 4BO  C15   C14  C13  118.61  3.000
 4BO  H15   C15  C16  118.22  3.000
 4BO  H15   C15  C14  121.88  3.000
 4BO  C16   C15  C14  119.90  3.000
 4BO  H4A   C4   H4   105.75  3.000
 4BO  H4A   C4   C5   109.42  3.000
 4BO  H4    C4   C5   109.97  3.000
 4BO  H4A   C4   C2   109.28  3.000
 4BO  H4    C4   C2   107.39  3.000
 4BO  C5    C4   C2   114.65  3.000
 4BO  O8    C7   N9   124.05  3.000
 4BO  N9    C7   C5   113.97  3.000
 4BO  O8    C7   C5   121.93  3.000
 4BO  H5    C5   N6   107.55  3.000
 4BO  H5    C5   C7   108.98  3.000
 4BO  N6    C5   C7   108.84  3.000
 4BO  H5    C5   C4   108.15  3.000
 4BO  N6    C5   C4   114.97  3.000
 4BO  C7    C5   C4   108.23  3.000
 4BO  H20   C20  C19  119.80  3.000
 4BO  H20   C20  C21  119.71  3.000
 4BO  C19   C20  C21  120.49  3.000
 4BO  H21   C21  C22  120.09  3.000
 4BO  H21   C21  C20  119.85  3.000
 4BO  C22   C21  C20  120.06  3.000
 4BO  H22   C22  C23  120.11  3.000
 4BO  H22   C22  C21  120.09  3.000
 4BO  C23   C22  C21  119.80  3.000
 4BO  H23   C23  C22  120.17  3.000
 4BO  H23   C23  C24  119.84  3.000
 4BO  C22   C23  C24  119.98  3.000
 4BO  C18   C19  C20  120.02  3.000
 4BO  C18   C19  C24  120.87  3.000
 4BO  C20   C19  C24  119.11  3.000
 4BO  H18A  C18  H18  107.64  3.000
 4BO  H18A  C18  O17  110.64  3.000
 4BO  H18   C18  O17  110.17  3.000
 4BO  H18A  C18  C19  110.48  3.000
 4BO  H18   C18  C19  110.21  3.000
 4BO  O17   C18  C19  107.71  3.000
 4BO  C18   O17  C14  118.23  3.000
 4BO  H16   C16  C15  118.50  3.000
 4BO  H16   C16  C11  119.75  3.000
 4BO  C15   C16  C11  121.74  3.000
 4BO  HN9   N9   C7   115.82  3.000
 4BO  HN9   N9   C11  114.49  3.000
 4BO  C7    N9   C11  129.65  3.000
 4BO  HN6A  N6   HN6  106.25  3.000
 4BO  HN6A  N6   C5   107.20  3.000
 4BO  HN6   N6   C5   109.18  3.000
 4BO  O3    C2   C4   115.78  3.000
 4BO  C4    C2   O1   117.61  3.000
 4BO  O3    C2   O1   126.60  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
 4BO  CONST_01  C15  C16  C11  C12    0.00   0.0  0
 4BO  CONST_02  C15  C14  C13  C12    0.00   0.0  0
 4BO  CONST_03  C16  C11  C12  C13    0.00   0.0  0
 4BO  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 4BO  CONST_05  C21  C20  C19  C24    0.00   0.0  0
 4BO  CONST_06  C21  C22  C23  C24    0.00   0.0  0
 4BO  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 4BO  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 4BO  CONST_09  C23  C24  C19  C20    0.00   0.0  0
 4BO  CONST_10  C23  C22  C21  C20    0.00   0.0  0
 4BO  CONST_11  C19  C20  C21  C22    0.00   0.0  0
 4BO  CONST_12  C19  C24  C23  C22    0.00   0.0  0
 4BO  CONST_13  O17  C14  C13  C12  180.00   0.0  0
 4BO  CONST_14  N9   C11  C12  C13  180.00   0.0  0
 4BO  CONST_15  N9   C11  C16  C15  180.00   0.0  0
 4BO  CONST_16  C18  C19  C20  C21  180.00   0.0  0
 4BO  CONST_17  C18  C19  C24  C23  180.00   0.0  0
 4BO  CONST_18  C16  C15  C14  O17  180.00   0.0  0
 4BO  CONST_19  H16  C16  C11  C12  180.00   0.0  0
 4BO  CONST_20  H15  C15  C14  C13  180.00   0.0  0
 4BO  CONST_21  H20  C20  C19  C24  180.00   0.0  0
 4BO  CONST_22  H22  C22  C23  C24  180.00   0.0  0
 4BO  CONST_23  H13  C13  C12  C11  180.00   0.0  0
 4BO  CONST_24  H12  C12  C13  C14  180.00   0.0  0
 4BO  CONST_25  H24  C24  C19  C20  180.00   0.0  0
 4BO  CONST_26  H23  C23  C22  C21  180.00   0.0  0
 4BO  CONST_27  H21  C21  C22  C23  180.00   0.0  0
 4BO  CONST_28  C7   N9   C11  C12    0.00   0.0  0
 4BO  CONST_29  C16  C11  N9   C7   180.00   0.0  0
 4BO  CONST_30  HN9  N9   C11  C12  180.00   0.0  0
 4BO  CONST_31  C5   C7   N9   C11  180.00   0.0  0
 4BO  CONST_32  O8   C7   N9   C11    0.00   0.0  0
 4BO  Var_01    O17  C18  C19  C24  108.09  30.0  2
 4BO  Var_02    C19  C18  O17  C14  175.64  30.0  3
 4BO  Var_03    C5   C4   C2   O1   -14.35  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
 4BO  chir_01  C5  C4  C7  N6  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
 4BO  plan-1  C12  0.020
 4BO  plan-1  C13  0.020
 4BO  plan-1  C11  0.020
 4BO  plan-1  C14  0.020
 4BO  plan-1  C15  0.020
 4BO  plan-1  O17  0.020
 4BO  plan-1  C16  0.020
 4BO  plan-1  N9   0.020
 4BO  plan-1  H12  0.020
 4BO  plan-1  H13  0.020
 4BO  plan-1  H15  0.020
 4BO  plan-1  H16  0.020
 4BO  plan-2  C24  0.020
 4BO  plan-2  C20  0.020
 4BO  plan-2  C21  0.020
 4BO  plan-2  C22  0.020
 4BO  plan-2  C23  0.020
 4BO  plan-2  C19  0.020
 4BO  plan-2  C18  0.020
 4BO  plan-2  H24  0.020
 4BO  plan-2  H20  0.020
 4BO  plan-2  H21  0.020
 4BO  plan-2  H22  0.020
 4BO  plan-2  H23  0.020
 4BO  plan-3  C11  0.020
 4BO  plan-3  C7   0.020
 4BO  plan-3  C5   0.020
 4BO  plan-3  N9   0.020
 4BO  plan-3  O8   0.020
 4BO  plan-3  HN9  0.020
 4BO  plan-4  O1   0.020
 4BO  plan-4  C4   0.020
 4BO  plan-4  O3   0.020
 4BO  plan-4  C2   0.020

