# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 23:45:57 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-amino-N-[4-(benzyloxy)phenyl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC(=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
 4BS  4BS  4-amino-N-[4-(benzyloxy)phenyl]butanamide  ligand  41  21  .  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_4BS
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
 4BS  N1    N  NH2   0  -0.800  -8.8339  -0.8404   0.1401
 4BS  C2    C  CH2   0  -0.273  -7.7458   0.1260   0.1444
 4BS  C3    C  CH2   0  -0.425  -6.4045  -0.5727  -0.0220
 4BS  C4    C  CH2   0  -0.598  -5.2560   0.4238  -0.0206
 4BS  C5    C  C     0   0.557  -3.9001  -0.2094  -0.2527
 4BS  O6    O  O     0  -0.475  -3.7611  -1.2719  -0.8345
 4BS  N7    N  NH1   0  -0.746  -2.8679   0.5329   0.2198
 4BS  C9    C  CR6   0   0.349  -1.4877   0.3163   0.1111
 4BS  C10   C  CR16  0  -0.299  -0.9014  -0.7940  -0.5024
 4BS  C11   C  CR16  0  -0.337   0.4765  -0.9097  -0.5603
 4BS  C12   C  CR6   0   0.373   1.3112   0.0636  -0.0157
 4BS  C13   C  CR16  0  -0.368   0.7326   1.1687   0.6007
 4BS  C14   C  CR16  0  -0.338  -0.6486   1.2842   0.6569
 4BS  O15   O  O2    0  -0.472   2.6407  -0.1448  -0.1351
 4BS  C16   C  CH2   0  -0.265   3.5269   0.7837   0.4710
 4BS  C17   C  CR6   0   0.100   4.9241   0.2974   0.2298
 4BS  C18   C  CR16  0  -0.304   5.7711   0.9722  -0.6416
 4BS  C19   C  CR16  0  -0.241   7.0618   0.5108  -0.8720
 4BS  C20   C  CR16  0  -0.263   7.5126  -0.6359  -0.2342
 4BS  C21   C  CR16  0  -0.242   6.6704  -1.3184   0.6367
 4BS  C22   C  CR16  0  -0.285   5.3847  -0.8532   0.8672
 4BS  HN1   H  HNH2  0   0.338  -8.7817  -1.4018   0.9815
 4BS  HN1A  H  HNH2  0   0.346  -9.7183  -0.3517   0.1961
 4BS  H2    H  HCH2  0   0.215  -7.8940   0.8134  -0.6934
 4BS  H2A   H  HCH2  0   0.190  -7.7170   0.7501   1.0498
 4BS  H3    H  HCH2  0   0.226  -6.2674  -1.2942   0.7895
 4BS  H3A   H  HCH2  0   0.228  -6.4117  -1.1419  -0.9535
 4BS  H4    H  HCH2  0   0.276  -5.4061   1.1623  -0.8166
 4BS  H4A   H  HCH2  0   0.258  -5.2498   0.9920   0.9137
 4BS  HN7   H  HNH1  0   0.413  -3.1220   1.3882   0.6904
 4BS  H10   H  HCR6  0   0.280  -1.5047  -1.5739  -0.9359
 4BS  H11   H  HCR6  0   0.263   0.9146  -1.7771  -1.0382
 4BS  H13   H  HCR6  0   0.283   1.3291   1.9554   1.0420
 4BS  H14   H  HCR6  0   0.272  -1.0754   2.1571   1.1370
 4BS  H16   H  HCH2  0   0.242   3.3929   1.7842   0.0451
 4BS  H16A  H  HCH2  0   0.239   3.3231   0.8516   1.5459
 4BS  H18   H  HCR6  0   0.255   5.4234   1.8674  -1.1433
 4BS  H19   H  HCR6  0   0.258   7.7118   1.0459  -1.5518
 4BS  H20   H  HCR6  0   0.259   8.5176  -0.9962  -0.4115
 4BS  H21   H  HCR6  0   0.258   7.0185  -2.2119   1.1386
 4BS  H22   H  HCR6  0   0.254   4.7357  -1.3850   1.5527

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
 4BS  N1   C2    single    1.455  0.020  1.455
 4BS  C2   C3    single    1.521  0.020  1.521
 4BS  C3   C4    single    1.521  0.020  1.521
 4BS  C4   C5    single    1.514  0.020  1.514
 4BS  C5   O6    double    1.219  0.020  1.219
 4BS  C5   N7    single    1.356  0.020  1.356
 4BS  N7   C9    single    1.401  0.020  1.401
 4BS  C9   C10   aromatic  1.398  0.020  1.398
 4BS  C9   C14   aromatic  1.392  0.020  1.392
 4BS  C10  C11   aromatic  1.384  0.020  1.384
 4BS  C11  C12   aromatic  1.393  0.020  1.393
 4BS  C12  C13   aromatic  1.391  0.020  1.391
 4BS  C12  O15   single    1.351  0.020  1.351
 4BS  C13  C14   aromatic  1.387  0.020  1.387
 4BS  O15  C16   single    1.419  0.020  1.419
 4BS  C16  C17   single    1.499  0.020  1.499
 4BS  C17  C18   aromatic  1.390  0.020  1.390
 4BS  C17  C22   aromatic  1.394  0.020  1.394
 4BS  C18  C19   aromatic  1.390  0.020  1.390
 4BS  C19  C20   aromatic  1.387  0.020  1.387
 4BS  C20  C21   aromatic  1.391  0.020  1.391
 4BS  C21  C22   aromatic  1.387  0.020  1.387
 4BS  N1   HN1   single    0.890  0.020  1.040
 4BS  N1   HN1A  single    0.890  0.020  1.040
 4BS  C2   H2    single    0.970  0.020  1.090
 4BS  C2   H2A   single    0.970  0.020  1.090
 4BS  C3   H3    single    0.970  0.020  1.090
 4BS  C3   H3A   single    0.970  0.020  1.090
 4BS  C4   H4    single    0.970  0.020  1.090
 4BS  C4   H4A   single    0.970  0.020  1.090
 4BS  N7   HN7   single    0.860  0.020  1.020
 4BS  C10  H10   single    0.930  0.020  1.080
 4BS  C11  H11   single    0.930  0.020  1.080
 4BS  C13  H13   single    0.930  0.020  1.080
 4BS  C14  H14   single    0.930  0.020  1.080
 4BS  C16  H16   single    0.970  0.020  1.090
 4BS  C16  H16A  single    0.970  0.020  1.090
 4BS  C18  H18   single    0.930  0.020  1.080
 4BS  C19  H19   single    0.930  0.020  1.080
 4BS  C20  H20   single    0.930  0.020  1.080
 4BS  C21  H21   single    0.930  0.020  1.080
 4BS  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
 4BS  HN1A  N1   HN1  105.47  3.000
 4BS  HN1A  N1   C2   109.43  3.000
 4BS  HN1   N1   C2   109.09  3.000
 4BS  H2A   C2   H2   106.11  3.000
 4BS  H2A   C2   C3   109.12  3.000
 4BS  H2    C2   C3   108.92  3.000
 4BS  H2A   C2   N1   113.50  3.000
 4BS  H2    C2   N1   108.28  3.000
 4BS  C3    C2   N1   110.72  3.000
 4BS  H3A   C3   H3   106.84  3.000
 4BS  H3A   C3   C4   110.33  3.000
 4BS  H3    C3   C4   109.68  3.000
 4BS  H3A   C3   C2   109.09  3.000
 4BS  H3    C3   C2   109.39  3.000
 4BS  C4    C3   C2   111.40  3.000
 4BS  H4A   C4   H4   105.73  3.000
 4BS  H4A   C4   C5   110.07  3.000
 4BS  H4    C4   C5   107.04  3.000
 4BS  H4A   C4   C3   110.22  3.000
 4BS  H4    C4   C3   109.72  3.000
 4BS  C5    C4   C3   113.71  3.000
 4BS  N7    C5   O6   123.80  3.000
 4BS  N7    C5   C4   113.52  3.000
 4BS  O6    C5   C4   122.66  3.000
 4BS  HN7   N7   C9   114.54  3.000
 4BS  HN7   N7   C5   115.78  3.000
 4BS  C9    N7   C5   129.64  3.000
 4BS  C14   C9   C10  118.13  3.000
 4BS  C14   C9   N7   117.11  3.000
 4BS  C10   C9   N7   124.76  3.000
 4BS  H10   C10  C11  118.71  3.000
 4BS  H10   C10  C9   121.13  3.000
 4BS  C11   C10  C9   120.17  3.000
 4BS  H11   C11  C12  119.33  3.000
 4BS  H11   C11  C10  119.22  3.000
 4BS  C12   C11  C10  121.46  3.000
 4BS  O15   C12  C13  124.81  3.000
 4BS  O15   C12  C11  116.57  3.000
 4BS  C13   C12  C11  118.62  3.000
 4BS  H13   C13  C14  118.17  3.000
 4BS  H13   C13  C12  121.95  3.000
 4BS  C14   C13  C12  119.87  3.000
 4BS  H14   C14  C13  118.50  3.000
 4BS  H14   C14  C9   119.75  3.000
 4BS  C13   C14  C9   121.76  3.000
 4BS  C16   O15  C12  118.41  3.000
 4BS  H16A  C16  H16  107.57  3.000
 4BS  H16A  C16  C17  110.56  3.000
 4BS  H16   C16  C17  110.35  3.000
 4BS  H16A  C16  O15  110.07  3.000
 4BS  H16   C16  O15  110.79  3.000
 4BS  C17   C16  O15  107.52  3.000
 4BS  C22   C17  C18  119.09  3.000
 4BS  C22   C17  C16  120.15  3.000
 4BS  C18   C17  C16  120.76  3.000
 4BS  H18   C18  C19  119.71  3.000
 4BS  H18   C18  C17  119.72  3.000
 4BS  C19   C18  C17  120.57  3.000
 4BS  H19   C19  C20  120.15  3.000
 4BS  H19   C19  C18  119.86  3.000
 4BS  C20   C19  C18  120.00  3.000
 4BS  H20   C20  C21  120.11  3.000
 4BS  H20   C20  C19  120.11  3.000
 4BS  C21   C20  C19  119.79  3.000
 4BS  H21   C21  C22  119.88  3.000
 4BS  H21   C21  C20  120.05  3.000
 4BS  C22   C21  C20  120.07  3.000
 4BS  H22   C22  C21  119.73  3.000
 4BS  H22   C22  C17  119.78  3.000
 4BS  C21   C22  C17  120.49  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
 4BS  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 4BS  CONST_02  C12  C13  C14  C9      0.00   0.0  0
 4BS  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 4BS  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 4BS  CONST_05  C14  C9   C10  C11     0.00   0.0  0
 4BS  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 4BS  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 4BS  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 4BS  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 4BS  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 4BS  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 4BS  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 4BS  CONST_13  C11  C10  C9   N7    180.00   0.0  0
 4BS  CONST_14  C13  C14  C9   N7    180.00   0.0  0
 4BS  CONST_15  O15  C12  C11  C10   180.00   0.0  0
 4BS  CONST_16  O15  C12  C13  C14   180.00   0.0  0
 4BS  CONST_17  C19  C18  C17  C16   180.00   0.0  0
 4BS  CONST_18  C21  C22  C17  C16   180.00   0.0  0
 4BS  CONST_19  H11  C11  C10  C9    180.00   0.0  0
 4BS  CONST_20  H13  C13  C14  C9    180.00   0.0  0
 4BS  CONST_21  H14  C14  C9   C10   180.00   0.0  0
 4BS  CONST_22  H10  C10  C11  C12   180.00   0.0  0
 4BS  CONST_23  H19  C19  C18  C17   180.00   0.0  0
 4BS  CONST_24  H21  C21  C22  C17   180.00   0.0  0
 4BS  CONST_25  H22  C22  C17  C18   180.00   0.0  0
 4BS  CONST_26  H20  C20  C19  C18   180.00   0.0  0
 4BS  CONST_27  H18  C18  C19  C20   180.00   0.0  0
 4BS  CONST_28  C10  C9   N7   C5      0.00   0.0  0
 4BS  CONST_29  C14  C9   N7   C5    180.00   0.0  0
 4BS  CONST_30  HN7  N7   C9   C10   180.00   0.0  0
 4BS  CONST_31  C9   N7   C5   C4    180.00   0.0  0
 4BS  CONST_32  C9   N7   C5   O6      0.00   0.0  0
 4BS  Var_01    C17  C16  O15  C12   178.11  30.0  3
 4BS  Var_02    C18  C17  C16  O15   109.71  30.0  2
 4BS  Var_03    C4   C3   C2   N1    179.96  30.0  3
 4BS  Var_04    C5   C4   C3   C2   -177.11  30.0  3
 4BS  Var_05    O6   C5   C4   C3     24.34  30.0  3
 4BS  Var_06    HN1  N1   C2   C3     68.44  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
 4BS  plan-1  N7   0.020
 4BS  plan-1  C9   0.020
 4BS  plan-1  C10  0.020
 4BS  plan-1  C11  0.020
 4BS  plan-1  C12  0.020
 4BS  plan-1  C13  0.020
 4BS  plan-1  C14  0.020
 4BS  plan-1  O15  0.020
 4BS  plan-1  H10  0.020
 4BS  plan-1  H11  0.020
 4BS  plan-1  H13  0.020
 4BS  plan-1  H14  0.020
 4BS  plan-2  C16  0.020
 4BS  plan-2  C17  0.020
 4BS  plan-2  C18  0.020
 4BS  plan-2  C19  0.020
 4BS  plan-2  C20  0.020
 4BS  plan-2  C21  0.020
 4BS  plan-2  C22  0.020
 4BS  plan-2  H18  0.020
 4BS  plan-2  H19  0.020
 4BS  plan-2  H20  0.020
 4BS  plan-2  H21  0.020
 4BS  plan-2  H22  0.020
 4BS  plan-3  C4   0.020
 4BS  plan-3  C5   0.020
 4BS  plan-3  O6   0.020
 4BS  plan-3  N7   0.020
 4BS  plan-3  C9   0.020
 4BS  plan-3  HN7  0.020

