# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:20:45 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 3-(4-bromophenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CCc1ccc(Br)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
 TCF  TCF  3-(4-bromophenyl)propanamide  ligand  22  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TCF
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
 TCF  C1B   C   C     0   0.530  -4.7808   0.0827  -0.2807
 TCF  O1B   O   O     0  -0.496  -5.3162   0.3127   0.7943
 TCF  C2B   C   CH2   0  -0.575  -3.2765   0.1076  -0.4623
 TCF  C3B   C   CH2   0  -0.505  -2.5100  -0.0999   0.8412
 TCF  CB1   C   CR6   0   0.133  -1.0265  -0.0665   0.6027
 TCF  CB2   C   CR16  0  -0.299  -0.3558   1.1462   0.4612
 TCF  CB3   C   CR16  0  -0.213   1.0057   1.1933   0.2007
 TCF  CB6   C   CR16  0  -0.308  -0.2922  -1.2416   0.4788
 TCF  CB5   C   CR16  0  -0.211   1.0719  -1.2193   0.2200
 TCF  CB4   C   CR6   0  -0.127   1.7095   0.0035   0.0815
 TCF  BR    BR  BR    0  -0.055   3.5664   0.0515  -0.2713
 TCF  NXT   N   NH2   0  -0.805  -5.4756  -0.1920  -1.3955
 TCF  H2B1  H   HCH2  0   0.267  -2.9768  -0.6396  -1.2013
 TCF  H2B2  H   HCH2  0   0.280  -3.0127   1.0786  -0.8947
 TCF  HXT1  H   HNH2  0   0.398  -6.4821  -0.1688  -1.3893
 TCF  HXT2  H   HNH2  0   0.406  -5.0211  -0.3680  -2.2746
 TCF  H3B1  H   HCH2  0   0.254  -2.7874   0.6745   1.5579
 TCF  H3B2  H   HCH2  0   0.253  -2.7896  -1.0577   1.2841
 TCF  HB2   H   HCR6  0   0.261  -0.9020   2.0773   0.5584
 TCF  HB6   H   HCR6  0   0.260  -0.7874  -2.1987   0.5910
 TCF  HB3   H   HCR6  0   0.277   1.5015   2.1491   0.0954
 TCF  HB5   H   HCR6  0   0.277   1.6182  -2.1487   0.1299

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
 TCF  C1B  O1B   double    1.223  0.020  1.223
 TCF  C1B  C2B   single    1.515  0.020  1.515
 TCF  C1B  NXT   single    1.342  0.020  1.342
 TCF  C2B  C3B   single    1.526  0.020  1.526
 TCF  C3B  CB1   single    1.503  0.020  1.503
 TCF  CB1  CB2   aromatic  1.393  0.020  1.393
 TCF  CB1  CB6   aromatic  1.391  0.020  1.391
 TCF  CB2  CB3   aromatic  1.387  0.020  1.387
 TCF  CB3  CB4   aromatic  1.387  0.020  1.387
 TCF  CB6  CB5   aromatic  1.389  0.020  1.389
 TCF  CB5  CB4   aromatic  1.386  0.020  1.386
 TCF  CB4  BR    single    1.891  0.020  1.891
 TCF  C2B  H2B1  single    0.970  0.020  1.090
 TCF  C2B  H2B2  single    0.970  0.020  1.090
 TCF  NXT  HXT1  single    0.860  0.020  1.020
 TCF  NXT  HXT2  single    0.860  0.020  1.020
 TCF  C3B  H3B1  single    0.970  0.020  1.090
 TCF  C3B  H3B2  single    0.970  0.020  1.090
 TCF  CB2  HB2   single    0.930  0.020  1.080
 TCF  CB6  HB6   single    0.930  0.020  1.080
 TCF  CB3  HB3   single    0.930  0.020  1.080
 TCF  CB5  HB5   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
 TCF  NXT   C1B  C2B   114.70  3.000
 TCF  NXT   C1B  O1B   122.83  3.000
 TCF  C2B   C1B  O1B   122.47  3.000
 TCF  H2B2  C2B  H2B1  105.85  3.000
 TCF  H2B2  C2B  C3B   109.68  3.000
 TCF  H2B1  C2B  C3B   110.29  3.000
 TCF  H2B2  C2B  C1B   107.52  3.000
 TCF  H2B1  C2B  C1B   110.00  3.000
 TCF  C3B   C2B  C1B   113.20  3.000
 TCF  H3B2  C3B  H3B1  106.92  3.000
 TCF  H3B2  C3B  CB1   109.68  3.000
 TCF  H3B1  C3B  CB1   109.84  3.000
 TCF  H3B2  C3B  C2B   109.70  3.000
 TCF  H3B1  C3B  C2B   109.68  3.000
 TCF  CB1   C3B  C2B   110.93  3.000
 TCF  CB6   CB1  CB2   118.17  3.000
 TCF  CB6   CB1  C3B   121.09  3.000
 TCF  CB2   CB1  C3B   120.71  3.000
 TCF  HB2   CB2  CB3   118.84  3.000
 TCF  HB2   CB2  CB1   119.74  3.000
 TCF  CB3   CB2  CB1   121.41  3.000
 TCF  HB3   CB3  CB4   121.12  3.000
 TCF  HB3   CB3  CB2   119.87  3.000
 TCF  CB4   CB3  CB2   119.01  3.000
 TCF  HB6   CB6  CB5   118.85  3.000
 TCF  HB6   CB6  CB1   119.71  3.000
 TCF  CB5   CB6  CB1   121.43  3.000
 TCF  HB5   CB5  CB4   121.15  3.000
 TCF  HB5   CB5  CB6   119.85  3.000
 TCF  CB4   CB5  CB6   119.00  3.000
 TCF  BR    CB4  CB5   119.53  3.000
 TCF  BR    CB4  CB3   119.50  3.000
 TCF  CB5   CB4  CB3   120.97  3.000
 TCF  HXT2  NXT  HXT1  117.48  3.000
 TCF  HXT2  NXT  C1B   121.89  3.000
 TCF  HXT1  NXT  C1B   120.51  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
 TCF  CONST_01  CB4   CB3  CB2  CB1    0.00   0.0  0
 TCF  CONST_02  CB4   CB5  CB6  CB1    0.00   0.0  0
 TCF  CONST_03  CB5   CB6  CB1  CB2    0.00   0.0  0
 TCF  CONST_04  CB5   CB4  CB3  CB2    0.00   0.0  0
 TCF  CONST_05  CB6   CB1  CB2  CB3    0.00   0.0  0
 TCF  CONST_06  CB6   CB5  CB4  CB3    0.00   0.0  0
 TCF  CONST_07  CB3   CB2  CB1  C3B  180.00   0.0  0
 TCF  CONST_08  CB5   CB6  CB1  C3B  180.00   0.0  0
 TCF  CONST_09  BR    CB4  CB3  CB2  180.00   0.0  0
 TCF  CONST_10  BR    CB4  CB5  CB6  180.00   0.0  0
 TCF  CONST_11  HB3   CB3  CB2  CB1  180.00   0.0  0
 TCF  CONST_12  HB5   CB5  CB6  CB1  180.00   0.0  0
 TCF  CONST_13  HB6   CB6  CB1  CB2  180.00   0.0  0
 TCF  CONST_14  HB2   CB2  CB1  CB6  180.00   0.0  0
 TCF  CONST_15  HXT1  NXT  C1B  O1B    0.00   0.0  0
 TCF  CONST_16  HXT2  NXT  C1B  O1B  180.00   0.0  0
 TCF  Var_01    CB2   CB1  C3B  C2B   79.54  30.0  2
 TCF  Var_02    CB1   C3B  C2B  C1B  179.98  30.0  3
 TCF  Var_03    C3B   C2B  C1B  O1B   22.41  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
 TCF  plan-1  C3B   0.020
 TCF  plan-1  CB1   0.020
 TCF  plan-1  CB2   0.020
 TCF  plan-1  CB3   0.020
 TCF  plan-1  CB6   0.020
 TCF  plan-1  CB5   0.020
 TCF  plan-1  CB4   0.020
 TCF  plan-1  BR    0.020
 TCF  plan-1  HB2   0.020
 TCF  plan-1  HB6   0.020
 TCF  plan-1  HB3   0.020
 TCF  plan-1  HB5   0.020
 TCF  plan-2  C1B   0.020
 TCF  plan-2  O1B   0.020
 TCF  plan-2  C2B   0.020
 TCF  plan-2  NXT   0.020
 TCF  plan-2  HXT1  0.020
 TCF  plan-2  HXT2  0.020

