# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:16:12 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(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
 B1C  B1C  N-(tert-butoxycarbonyl)-L-tyrosine  ligand  38  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B1C
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
 B1C  O1   O  O      0  -0.531  -1.6129   0.0882   1.4691
 B1C  C4   C  C      0   0.751  -1.5390  -0.0207   0.2597
 B1C  O2   O  O2     0  -0.511  -2.2964  -0.8323  -0.4866
 B1C  CT   C  CT     0   0.195  -3.2484  -1.7634   0.0830
 B1C  C1   C  CH3    0  -0.660  -3.8091  -2.4744  -1.1433
 B1C  C2   C  CH3    0  -0.672  -2.5533  -2.7732   0.9904
 B1C  C3   C  CH3    0  -0.666  -4.3718  -1.0303   0.8075
 B1C  N    N  NH1    0  -0.625  -0.6574   0.6315  -0.5192
 B1C  CA   C  CH1    0  -0.209   0.0924   1.7708  -0.0550
 B1C  C    C  C      0   0.415  -0.6795   3.1073  -0.2374
 B1C  OXT  O  OC     0  -0.612  -0.0180   4.1425  -0.0232
 B1C  CB   C  CH2    0  -0.539   1.4682   1.7990  -0.7320
 B1C  CG   C  C      0   0.142   2.2961   0.5899  -0.4041
 B1C  CD1  C  C1     0  -0.296   2.2797  -0.5511  -1.2025
 B1C  CD2  C  C1     0  -0.297   3.0775   0.5564   0.7470
 B1C  CE1  C  C1     0  -0.327   3.0100  -1.6824  -0.8721
 B1C  CE2  C  C1     0  -0.371   3.8157  -0.5658   1.0966
 B1C  CZ   C  C      0   0.332   3.7837  -1.6965   0.2854
 B1C  OH   O  OH1    0  -0.638   4.4802  -2.8198   0.5676
 B1C  O    O  O     -1  -0.591  -1.8790   3.0319  -0.5521
 B1C  H1   H  HCH3   0   0.236  -4.3011  -1.7722  -1.8183
 B1C  H2   H  HCH3   0   0.236  -3.0250  -2.9927  -1.6973
 B1C  H3   H  HCH3   0   0.228  -4.5475  -3.2157  -0.8382
 B1C  H4   H  HCH3   0   0.232  -3.2484  -3.5786   1.2309
 B1C  H5   H  HCH3   0   0.233  -1.6942  -3.2216   0.4882
 B1C  H6   H  HCH3   0   0.243  -2.2197  -2.3298   1.9257
 B1C  H7   H  HCH3   0   0.232  -4.8272  -0.2794   0.1598
 B1C  H8   H  HCH3   0   0.229  -5.1504  -1.7441   1.0797
 B1C  H9   H  HCH3   0   0.244  -4.0306  -0.5434   1.7181
 B1C  H10  H  HNH1   0   0.378  -0.8015   0.5671  -1.5152
 B1C  H11  H  HCH1   0   0.252   0.2576   1.6380   1.0180
 B1C  H13  H  HCH2   0   0.238   1.3387   1.8881  -1.8155
 B1C  H14  H  HCH2   0   0.251   1.9792   2.7035  -0.4049
 B1C  H15  H  H      0   0.239   1.6847  -0.5616  -2.1080
 B1C  H16  H  H      0   0.246   3.1138   1.4273   1.3920
 B1C  H17  H  H      0   0.256   2.9815  -2.5575  -1.5098
 B1C  H18  H  H      0   0.265   4.4186  -0.5543   1.9980
 B1C  H19  H  HOH1   0   0.471   4.9633  -2.7139   1.3943

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
 B1C  C2   CT   single    1.525  0.020  1.525
 B1C  CT   C3   single    1.525  0.020  1.525
 B1C  CT   O2   single    1.448  0.020  1.448
 B1C  CT   C1   single    1.524  0.020  1.524
 B1C  O    C    deloc     1.242  0.020  1.242
 B1C  O2   C4   single    1.338  0.020  1.338
 B1C  O1   C4   double    1.217  0.020  1.217
 B1C  C4   N    single    1.345  0.020  1.345
 B1C  C    CA   single    1.554  0.020  1.554
 B1C  C    OXT  deloc     1.247  0.020  1.247
 B1C  CA   N    single    1.441  0.020  1.441
 B1C  CA   CB   single    1.534  0.020  1.534
 B1C  CD2  CE2  aromatic  1.388  0.020  1.388
 B1C  CD2  CG   aromatic  1.392  0.020  1.392
 B1C  CE2  CZ   aromatic  1.392  0.020  1.392
 B1C  CB   CG   single    1.502  0.020  1.502
 B1C  CG   CD1  aromatic  1.393  0.020  1.393
 B1C  CZ   OH   single    1.351  0.020  1.351
 B1C  CZ   CE1  aromatic  1.392  0.020  1.392
 B1C  CD1  CE1  aromatic  1.386  0.020  1.386
 B1C  C1   H1   single    0.970  0.020  1.090
 B1C  C1   H2   single    0.970  0.020  1.090
 B1C  C1   H3   single    0.970  0.020  1.090
 B1C  C2   H4   single    0.970  0.020  1.090
 B1C  C2   H5   single    0.970  0.020  1.090
 B1C  C2   H6   single    0.970  0.020  1.090
 B1C  C3   H7   single    0.970  0.020  1.090
 B1C  C3   H8   single    0.970  0.020  1.090
 B1C  C3   H9   single    0.970  0.020  1.090
 B1C  N    H10  single    0.890  0.020  1.040
 B1C  CA   H11  single    0.970  0.020  1.090
 B1C  CB   H13  single    0.970  0.020  1.090
 B1C  CB   H14  single    0.970  0.020  1.090
 B1C  CD1  H15  single    0.930  0.020  1.080
 B1C  CD2  H16  single    0.930  0.020  1.080
 B1C  CE1  H17  single    0.930  0.020  1.080
 B1C  CE2  H18  single    0.930  0.020  1.080
 B1C  OH   H19  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
 B1C  N    C4   O2   110.01  3.000
 B1C  N    C4   O1   124.89  3.000
 B1C  O2   C4   O1   125.07  3.000
 B1C  CT   O2   C4   122.87  3.000
 B1C  C3   CT   C2   111.80  3.000
 B1C  C3   CT   C1   109.60  3.000
 B1C  C2   CT   C1   109.73  3.000
 B1C  C1   CT   O2   103.02  3.000
 B1C  C3   CT   O2   111.23  3.000
 B1C  C2   CT   O2   111.10  3.000
 B1C  H3   C1   H2   107.81  3.000
 B1C  H3   C1   H1   107.78  3.000
 B1C  H2   C1   H1   108.40  3.000
 B1C  H3   C1   CT   109.95  3.000
 B1C  H2   C1   CT   111.45  3.000
 B1C  H1   C1   CT   111.31  3.000
 B1C  H6   C2   H5   108.77  3.000
 B1C  H6   C2   H4   107.87  3.000
 B1C  H5   C2   H4   107.44  3.000
 B1C  H6   C2   CT   112.43  3.000
 B1C  H5   C2   CT   110.91  3.000
 B1C  H4   C2   CT   109.25  3.000
 B1C  H9   C3   H8   107.93  3.000
 B1C  H9   C3   H7   108.65  3.000
 B1C  H8   C3   H7   107.49  3.000
 B1C  H9   C3   CT   112.46  3.000
 B1C  H8   C3   CT   109.27  3.000
 B1C  H7   C3   CT   110.88  3.000
 B1C  H10  N    CA   116.30  3.000
 B1C  H10  N    C4   116.58  3.000
 B1C  CA   N    C4   122.54  3.000
 B1C  H11  CA   CB   107.44  3.000
 B1C  H11  CA   C    107.13  3.000
 B1C  CB   CA   C    112.21  3.000
 B1C  H11  CA   N    107.38  3.000
 B1C  CB   CA   N    109.82  3.000
 B1C  C    CA   N    112.57  3.000
 B1C  O    C    OXT  127.30  3.000
 B1C  OXT  C    CA   115.48  3.000
 B1C  O    C    CA   117.20  3.000
 B1C  H14  CB   H13  106.56  3.000
 B1C  H14  CB   CG   110.15  3.000
 B1C  H13  CB   CG   110.29  3.000
 B1C  H14  CB   CA   107.67  3.000
 B1C  H13  CB   CA   109.41  3.000
 B1C  CG   CB   CA   112.55  3.000
 B1C  CD2  CG   CD1  117.45  3.000
 B1C  CD1  CG   CB   121.87  3.000
 B1C  CD2  CG   CB   120.64  3.000
 B1C  H15  CD1  CE1  118.72  3.000
 B1C  H15  CD1  CG   119.56  3.000
 B1C  CE1  CD1  CG   121.72  3.000
 B1C  H16  CD2  CE2  118.80  3.000
 B1C  H16  CD2  CG   119.43  3.000
 B1C  CE2  CD2  CG   121.76  3.000
 B1C  H17  CE1  CZ   119.73  3.000
 B1C  H17  CE1  CD1  120.33  3.000
 B1C  CZ   CE1  CD1  119.94  3.000
 B1C  H18  CE2  CZ   120.38  3.000
 B1C  H18  CE2  CD2  119.77  3.000
 B1C  CZ   CE2  CD2  119.86  3.000
 B1C  OH   CZ   CE2  122.79  3.000
 B1C  OH   CZ   CE1  117.93  3.000
 B1C  CE2  CZ   CE1  119.27  3.000
 B1C  H19  OH   CZ   110.26  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
 B1C  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 B1C  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 B1C  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 B1C  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 B1C  CONST_05  CE1  CZ   CE2  CD2     0.00   0.0  0
 B1C  CONST_06  CE1  CD1  CG   CD2     0.00   0.0  0
 B1C  CONST_07  CE2  CD2  CG   CB    180.00   0.0  0
 B1C  CONST_08  CE1  CD1  CG   CB    180.00   0.0  0
 B1C  CONST_09  OH   CZ   CE1  CD1   180.00   0.0  0
 B1C  CONST_10  OH   CZ   CE2  CD2   180.00   0.0  0
 B1C  CONST_11  H18  CE2  CD2  CG    180.00   0.0  0
 B1C  CONST_12  H17  CE1  CD1  CG    180.00   0.0  0
 B1C  CONST_13  H16  CD2  CG   CD1   180.00   0.0  0
 B1C  CONST_14  H15  CD1  CG   CD2   180.00   0.0  0
 B1C  Var_01    CD2  CG   CB   CA    -85.87  30.0  2
 B1C  Var_02    CA   N    C4   O1    -15.20  30.0  2
 B1C  Var_03    C2   CT   O2   C4    -60.68  30.0  3
 B1C  Var_04    N    C4   O2   CT    173.78  30.0  3
 B1C  Var_05    H4   C2   CT   O2   -168.03  30.0  3
 B1C  Var_06    H7   C3   CT   O2     52.47  30.0  3
 B1C  Var_07    H1   C1   CT   O2    -60.83  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 B1C  chir_01  CA  C  N  CB  negativ

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
 B1C  plan-1  CB   0.020
 B1C  plan-1  CG   0.020
 B1C  plan-1  CD1  0.020
 B1C  plan-1  CD2  0.020
 B1C  plan-1  CE1  0.020
 B1C  plan-1  CE2  0.020
 B1C  plan-1  CZ   0.020
 B1C  plan-1  OH   0.020
 B1C  plan-1  H15  0.020
 B1C  plan-1  H16  0.020
 B1C  plan-1  H17  0.020
 B1C  plan-1  H18  0.020
 B1C  plan-2  CA   0.020
 B1C  plan-2  C    0.020
 B1C  plan-2  OXT  0.020
 B1C  plan-2  O    0.020
 B1C  plan-3  O1   0.020
 B1C  plan-3  C4   0.020
 B1C  plan-3  O2   0.020
 B1C  plan-3  N    0.020

