# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:27:06 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: tert-butyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(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
 OTB  OTB  'tert-butyl hydrogen carbonate'  L-peptide  17  8  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OTB
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
 OTB  C    C  C      0   0.552  -0.1535  -0.0049  -1.4143
 OTB  O1   O  O      0  -0.614   1.0802  -0.0017  -1.4966
 OTB  O2   O  OC    -1  -0.635  -0.9938  -0.0054  -2.3247
 OTB  O    O  O2     0  -0.533  -0.7497  -0.0093  -0.1623
 OTB  C'   C  CT     0   0.231  -0.0091  -0.0094   1.0580
 OTB  C1   C  CH3    0  -0.641  -1.0928  -0.0123   2.1357
 OTB  C2   C  CH3    0  -0.660   0.8398   1.2511   1.2155
 OTB  C3   C  CH3    0  -0.663   0.8436  -1.2678   1.2111
 OTB  H11  H  HCH3   0   0.208  -0.6465  -0.0144   3.1307
 OTB  H12  H  HCH3   0   0.219  -1.7294   0.8709   2.0589
 OTB  H13  H  HCH3   0   0.219  -1.7283  -0.8959   2.0551
 OTB  H21  H  HCH3   0   0.211   0.2265   2.1473   1.0975
 OTB  H22  H  HCH3   0   0.203   1.2727   1.2850   2.2173
 OTB  H23  H  HCH3   0   0.244   1.6515   1.2895   0.4937
 OTB  H31  H  HCH3   0   0.212   0.2318  -2.1654   1.0962
 OTB  H32  H  HCH3   0   0.247   1.6497  -1.3044   0.4825
 OTB  H33  H  HCH3   0   0.202   1.2830  -1.3004   2.2101

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
 OTB  C   O1   deloc   1.236  0.020  1.236
 OTB  C   O2   deloc   1.239  0.020  1.239
 OTB  C   O    deloc   1.231  0.020  1.231
 OTB  O   C'   single  1.427  0.020  1.427
 OTB  C'  C1   single  1.528  0.020  1.528
 OTB  C'  C2   single  1.528  0.020  1.528
 OTB  C'  C3   single  1.528  0.020  1.528
 OTB  C1  H11  single  0.970  0.020  1.090
 OTB  C1  H12  single  0.970  0.020  1.090
 OTB  C1  H13  single  0.970  0.020  1.090
 OTB  C2  H21  single  0.970  0.020  1.090
 OTB  C2  H22  single  0.970  0.020  1.090
 OTB  C2  H23  single  0.970  0.020  1.090
 OTB  C3  H31  single  0.970  0.020  1.090
 OTB  C3  H32  single  0.970  0.020  1.090
 OTB  C3  H33  single  0.970  0.020  1.090

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
 OTB  O    C   O2   111.83  3.000
 OTB  O    C   O1   119.28  3.000
 OTB  O2   C   O1   128.89  3.000
 OTB  C'   O   C    123.28  3.000
 OTB  C3   C'  C2   111.05  3.000
 OTB  C3   C'  C1   108.88  3.000
 OTB  C2   C'  C1   108.83  3.000
 OTB  C3   C'  O    112.05  3.000
 OTB  C2   C'  O    112.11  3.000
 OTB  C1   C'  O    103.59  3.000
 OTB  H13  C1  H12  108.08  3.000
 OTB  H13  C1  H11  107.70  3.000
 OTB  H12  C1  H11  107.73  3.000
 OTB  H13  C1  C'   111.24  3.000
 OTB  H12  C1  C'   111.25  3.000
 OTB  H11  C1  C'   110.68  3.000
 OTB  H23  C2  H22  108.18  3.000
 OTB  H23  C2  H21  108.57  3.000
 OTB  H22  C2  H21  107.24  3.000
 OTB  H23  C2  C'   112.06  3.000
 OTB  H22  C2  C'   109.91  3.000
 OTB  H21  C2  C'   110.72  3.000
 OTB  H33  C3  H32  108.29  3.000
 OTB  H33  C3  H31  107.28  3.000
 OTB  H32  C3  H31  108.49  3.000
 OTB  H33  C3  C'   109.93  3.000
 OTB  H32  C3  C'   111.99  3.000
 OTB  H31  C3  C'   110.71  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
 OTB  CONST_01  C'   O   C   O1    0.00   0.0  0
 OTB  CONST_02  C'   O   C   O2  180.00   0.0  0
 OTB  Var_01    C1   C'  O   C   179.90  30.0  3
 OTB  Var_02    H11  C1  C'  O   179.90  30.0  3
 OTB  Var_03    H21  C2  C'  O    53.38  30.0  3
 OTB  Var_04    H31  C3  C'  O   -53.71  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
 OTB  plan-1  C   0.020
 OTB  plan-1  O1  0.020
 OTB  plan-1  O2  0.020
 OTB  plan-1  O   0.020
 OTB  plan-1  C'  0.020

