# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 13:38:25 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: tert-butylcarbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(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
 TBB  TBB  'tert-butylcarbamic acid  '  ligand  19  8  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TBB
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
 TBB  C24  C  C     0   0.681   1.4195   0.0353  -0.0107
 TBB  N30  N  NH1   0  -0.652   0.2223   0.6384  -0.0069
 TBB  O31  O  O     0  -0.521   1.6254  -1.1639  -0.0078
 TBB  C35  C  CT    0   0.101  -1.0801  -0.0350   0.0025
 TBB  C40  C  CH3   0  -0.641  -1.2639  -0.8895  -1.2522
 TBB  C41  C  CH3   0  -0.641  -1.2492  -0.8826   1.2639
 TBB  C42  C  CH3   0  -0.678  -2.1258   1.0787   0.0055
 TBB  H27  H  HNH1  0   0.401   0.2161   1.6460  -0.0156
 TBB  H31  H  HCH3  0   0.238  -0.5406  -1.7017  -1.3015
 TBB  H32  H  HCH3  0   0.225  -2.2620  -1.3303  -1.2592
 TBB  H33  H  HCH3  0   0.227  -1.1622  -0.2813  -2.1527
 TBB  H34  H  HCH3  0   0.227  -1.1381  -0.2692   2.1597
 TBB  H35  H  HCH3  0   0.225  -2.2467  -1.3241   1.2842
 TBB  H36  H  HCH3  0   0.238  -0.5246  -1.6939   1.3099
 TBB  H37  H  HCH3  0   0.238  -2.0374   1.7086  -0.8820
 TBB  H38  H  HCH3  0   0.242  -3.1276   0.6503   0.0121
 TBB  H39  H  HCH3  0   0.239  -2.0277   1.7140   0.8880
 TBB  OXT  O  OH1   0  -0.628   2.4128   0.9393  -0.0181
 TBB  HXT  H  HOH1  0   0.479   3.2579   0.4718  -0.0238

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
 TBB  O31  C24  double  1.217  0.020  1.217
 TBB  C24  N30  single  1.341  0.020  1.341
 TBB  C40  C35  single  1.529  0.020  1.529
 TBB  N30  C35  single  1.466  0.020  1.466
 TBB  C35  C41  single  1.529  0.020  1.529
 TBB  C35  C42  single  1.528  0.020  1.528
 TBB  N30  H27  single  0.860  0.020  1.020
 TBB  C40  H31  single  0.970  0.020  1.090
 TBB  C40  H32  single  0.970  0.020  1.090
 TBB  C40  H33  single  0.970  0.020  1.090
 TBB  C41  H34  single  0.970  0.020  1.090
 TBB  C41  H35  single  0.970  0.020  1.090
 TBB  C41  H36  single  0.970  0.020  1.090
 TBB  C42  H37  single  0.970  0.020  1.090
 TBB  C42  H38  single  0.970  0.020  1.090
 TBB  C42  H39  single  0.970  0.020  1.090
 TBB  C24  OXT  single  1.343  0.020  1.343
 TBB  OXT  HXT  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
 TBB  OXT  C24  O31  122.56  3.000
 TBB  OXT  C24  N30  110.95  3.000
 TBB  O31  C24  N30  126.48  3.000
 TBB  H27  N30  C35  116.99  3.000
 TBB  H27  N30  C24  117.09  3.000
 TBB  C35  N30  C24  125.92  3.000
 TBB  C42  C35  C41  109.08  3.000
 TBB  C42  C35  C40  109.07  3.000
 TBB  C41  C35  C40  110.72  3.000
 TBB  C42  C35  N30  105.86  3.000
 TBB  C41  C35  N30  110.98  3.000
 TBB  C40  C35  N30  110.99  3.000
 TBB  H33  C40  H32  107.76  3.000
 TBB  H33  C40  H31  108.45  3.000
 TBB  H32  C40  H31  107.82  3.000
 TBB  H33  C40  C35  110.76  3.000
 TBB  H32  C40  C35  109.94  3.000
 TBB  H31  C40  C35  111.97  3.000
 TBB  H36  C41  H35  107.82  3.000
 TBB  H36  C41  H34  108.45  3.000
 TBB  H35  C41  H34  107.77  3.000
 TBB  H36  C41  C35  111.98  3.000
 TBB  H35  C41  C35  109.93  3.000
 TBB  H34  C41  C35  110.75  3.000
 TBB  H39  C42  H38  107.85  3.000
 TBB  H39  C42  H37  108.31  3.000
 TBB  H38  C42  H37  107.83  3.000
 TBB  H39  C42  C35  111.36  3.000
 TBB  H38  C42  C35  110.04  3.000
 TBB  H37  C42  C35  111.32  3.000
 TBB  HXT  OXT  C24  108.74  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
 TBB  CONST_01  HXT  OXT  C24  N30  180.00   0.0  0
 TBB  Var_01    C40  C35  N30  C24  -61.87  30.0  3
 TBB  Var_02    C35  N30  C24  O31    0.04  30.0  2
 TBB  Var_03    H31  C40  C35  N30   63.83  30.0  3
 TBB  Var_04    H34  C41  C35  N30   57.42  30.0  3
 TBB  Var_05    H37  C42  C35  N30   60.49  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
 TBB  plan-1  C24  0.020
 TBB  plan-1  N30  0.020
 TBB  plan-1  O31  0.020
 TBB  plan-1  OXT  0.020
 TBB  plan-1  HXT  0.020

