# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:49:52 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-[acetyl(bromo)amino]ethyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N(Br)CCO[P](O)(O)=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
 BE1  BE1  '2-[acetyl(bromo)amino]ethyl dihydrogen phosphate'  ligand  21  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BE1
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
 BE1  C1    C   CH3   0  -0.788   0.8996   1.4080  -3.0900
 BE1  C2    C   C     0   0.560   1.4009   0.3576  -2.1384
 BE1  C3    C   CH2   0  -0.329   0.9180  -1.4459  -0.5380
 BE1  C4    C   CH2   0  -0.170   1.2602  -0.9113   0.8331
 BE1  O2    O   O     0  -0.469   2.5880   0.1644  -1.9437
 BE1  N     N   NT    0  -0.560   0.4878  -0.4222  -1.4808
 BE1  O4    O   O2    0  -0.580   0.0824  -0.3331   1.4042
 BE1  P     P   P     0   1.460   0.1301   0.2480   2.8891
 BE1  O1P   O   O     0  -0.712   1.2430   1.1618   3.2076
 BE1  O2P   O   OH1   0  -0.730  -1.3498   0.8377   2.9142
 BE1  O3P   O   OH1   0  -0.743   0.1721  -1.0091   3.8765
 BE1  BR    BR  BR    0   0.176  -1.3247  -0.1097  -1.6017
 BE1  H11   H   HCH3  0   0.274   1.7555   1.8819  -3.5633
 BE1  H12   H   HCH3  0   0.273   0.2631   0.9844  -3.8669
 BE1  H13   H   HCH3  0   0.274   0.3244   2.1772  -2.5741
 BE1  H31   H   HCH2  0   0.280   0.1451  -2.2103  -0.4682
 BE1  H32   H   HCH2  0   0.285   1.8046  -1.9331  -0.9436
 BE1  H41   H   HCH2  0   0.250   1.6200  -1.7434   1.4446
 BE1  H42   H   HCH2  0   0.249   2.0533  -0.1644   0.7692
 BE1  HOP2  H   HOH1  0   0.504  -1.5408   1.3742   3.6953
 BE1  HOP3  H   HOH1  0   0.495  -0.5483  -1.6462   3.7758

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
 BE1  C1   C2    single  1.503  0.020  1.503
 BE1  C1   H11   single  0.970  0.020  1.090
 BE1  C1   H12   single  0.970  0.020  1.090
 BE1  C1   H13   single  0.970  0.020  1.090
 BE1  C2   O2    double  1.218  0.020  1.218
 BE1  C2   N     single  1.369  0.020  1.369
 BE1  C3   C4    single  1.511  0.020  1.511
 BE1  C3   N     single  1.457  0.020  1.457
 BE1  C3   H31   single  0.970  0.020  1.090
 BE1  C3   H32   single  0.970  0.020  1.090
 BE1  C4   O4    single  1.431  0.020  1.431
 BE1  C4   H41   single  0.970  0.020  1.090
 BE1  C4   H42   single  0.970  0.020  1.090
 BE1  N    BR    single  1.843  0.020  1.843
 BE1  O4   P     single  1.595  0.020  1.595
 BE1  P    O1P   double  1.475  0.020  1.475
 BE1  P    O2P   single  1.593  0.020  1.593
 BE1  P    O3P   single  1.599  0.020  1.599
 BE1  O2P  HOP2  single  0.850  0.020  0.980
 BE1  O3P  HOP3  single  0.850  0.020  0.980

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
 BE1  H13   C1   H12  107.66  3.000
 BE1  H13   C1   H11  108.30  3.000
 BE1  H12   C1   H11  108.60  3.000
 BE1  H13   C1   C2   111.67  3.000
 BE1  H12   C1   C2   111.98  3.000
 BE1  H11   C1   C2   108.52  3.000
 BE1  N     C2   O2   118.87  3.000
 BE1  N     C2   C1   118.66  3.000
 BE1  O2    C2   C1   122.47  3.000
 BE1  H32   C3   H31  106.70  3.000
 BE1  H32   C3   N    108.27  3.000
 BE1  H31   C3   N    108.97  3.000
 BE1  H32   C3   C4   108.16  3.000
 BE1  H31   C3   C4   110.54  3.000
 BE1  N     C3   C4   113.92  3.000
 BE1  H42   C4   H41  108.32  3.000
 BE1  H42   C4   O4   110.18  3.000
 BE1  H41   C4   O4   110.80  3.000
 BE1  H42   C4   C3   110.71  3.000
 BE1  H41   C4   C3   108.22  3.000
 BE1  O4    C4   C3   108.59  3.000
 BE1  BR    N    C3   116.87  3.000
 BE1  BR    N    C2   121.86  3.000
 BE1  C3    N    C2   120.95  3.000
 BE1  P     O4   C4   119.61  3.000
 BE1  O3P   P    O2P  107.80  3.000
 BE1  O3P   P    O1P  109.51  3.000
 BE1  O2P   P    O1P  117.92  3.000
 BE1  O3P   P    O4   106.81  3.000
 BE1  O2P   P    O4    96.99  3.000
 BE1  O1P   P    O4   116.70  3.000
 BE1  HOP2  O2P  P    113.68  3.000
 BE1  HOP3  O3P  P    115.73  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
 BE1  CONST_01  C3   N   C2  C1  180.00   0.0  0
 BE1  CONST_02  BR   N   C2  C1    0.00   0.0  0
 BE1  CONST_03  O2   C2  N   C3    0.00   0.0  0
 BE1  CONST_04  BR   N   C2  O2  180.00   0.0  0
 BE1  Var_01    C4   C3  N   C2   80.81  30.0  1
 BE1  Var_02    O1P  P   O4  C4   49.30  30.0  3
 BE1  Var_03    O4   C4  C3  N    62.66  30.0  3
 BE1  Var_04    H11  C1  C2  O2    2.63  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
 BE1  plan-1  C1  0.020
 BE1  plan-1  C2  0.020
 BE1  plan-1  C3  0.020
 BE1  plan-1  O2  0.020
 BE1  plan-1  N   0.020
 BE1  plan-1  BR  0.020

