# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:30:43 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OC(C)(C)C)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
 BL2  BL2  N-(tert-butoxycarbonyl)-L-leucine  L-peptide  36  16  .  2016-04-22  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BL2
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
 BL2  O1   O  O      0  -0.524  66.7812  -55.6617  11.0555
 BL2  CX   C  C      0   0.751  67.0934  -54.6019  11.5618
 BL2  O2   O  O2     0  -0.506  68.1698  -53.8775  11.2393
 BL2  CT   C  CT     0   0.196  69.1283  -54.2976  10.2389
 BL2  C1   C  CH3    0  -0.656  70.1556  -53.1711  10.2486
 BL2  C2   C  CH3    0  -0.670  69.8070  -55.6051  10.6328
 BL2  C3   C  CH3    0  -0.669  68.4818  -54.3878   8.8610
 BL2  N    N  NH1    0  -0.645  66.4188  -54.0145  12.5740
 BL2  CA   C  CH1    0  -0.204  65.0420  -54.3752  12.8332
 BL2  C    C  C      0   0.412  64.0808  -53.9751  11.6785
 BL2  O    O  O      0  -0.594  64.5234  -53.2137  10.8003
 BL2  CB   C  CH2    0  -0.436  64.5827  -53.7307  14.1410
 BL2  CG   C  CH1    0  -0.223  65.4019  -54.0765  15.3861
 BL2  CD1  C  CH3    0  -0.649  64.8237  -53.3487  16.5963
 BL2  CD2  C  CH3    0  -0.658  65.4558  -55.5783  15.6436
 BL2  OXT  O  OC    -1  -0.609  62.9323  -54.4534  11.7627
 BL2  H1   H  HCH3   0   0.234  70.6307  -53.0753  11.2260
 BL2  H2   H  HCH3   0   0.228  70.9355  -53.3775   9.5161
 BL2  H3   H  HCH3   0   0.234  69.6993  -52.2139   9.9916
 BL2  H4   H  HCH3   0   0.232  70.2180  -55.5417  11.6419
 BL2  H5   H  HCH3   0   0.242  69.1327  -56.4568  10.5839
 BL2  H6   H  HCH3   0   0.231  70.6359  -55.7964   9.9505
 BL2  H7   H  HCH3   0   0.243  67.7786  -55.2136   8.7837
 BL2  H8   H  HCH3   0   0.232  67.9613  -53.4616   8.6127
 BL2  H9   H  HCH3   0   0.230  69.2582  -54.5406   8.1102
 BL2  H10  H  HNH1   0   0.376  66.6730  -53.0601  12.7814
 BL2  H11  H  HCH1   0   0.230  64.9900  -55.4607  12.9462
 BL2  H12  H  HCH2   0   0.219  64.5746  -52.6407  14.0158
 BL2  H13  H  HCH2   0   0.225  63.5438  -54.0258  14.3074
 BL2  H14  H  HCH1   0   0.212  66.4274  -53.7201  15.2409
 BL2  H15  H  HCH3   0   0.222  65.4092  -53.5464  17.4957
 BL2  H16  H  HCH3   0   0.221  64.8061  -52.2681  16.4423
 BL2  H17  H  HCH3   0   0.211  63.7981  -53.6718  16.7910
 BL2  H18  H  HCH3   0   0.224  65.9961  -55.7960  16.5666
 BL2  H19  H  HCH3   0   0.210  64.4496  -55.9933  15.7444
 BL2  H20  H  HCH3   0   0.227  65.9585  -56.1168  14.8394

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
 BL2  C3   CT   single  1.525  0.020  1.525
 BL2  CT   C1   single  1.525  0.020  1.525
 BL2  CT   O2   single  1.448  0.020  1.448
 BL2  CT   C2   single  1.525  0.020  1.525
 BL2  O    C    deloc   1.231  0.020  1.231
 BL2  O1   CX   double  1.215  0.020  1.215
 BL2  O2   CX   single  1.337  0.020  1.337
 BL2  CX   N    single  1.351  0.020  1.351
 BL2  C    OXT  deloc   1.247  0.020  1.247
 BL2  C    CA   single  1.525  0.021  1.525
 BL2  N    CA   single  1.458  0.019  1.458
 BL2  CA   CB   single  1.530  0.020  1.530
 BL2  CB   CG   single  1.530  0.020  1.530
 BL2  CG   CD2  single  1.525  0.020  1.525
 BL2  CG   CD1  single  1.526  0.020  1.526
 BL2  C1   H1   single  0.970  0.020  1.090
 BL2  C1   H2   single  0.970  0.020  1.090
 BL2  C1   H3   single  0.970  0.020  1.090
 BL2  C2   H4   single  0.970  0.020  1.090
 BL2  C2   H5   single  0.970  0.020  1.090
 BL2  C2   H6   single  0.970  0.020  1.090
 BL2  C3   H7   single  0.970  0.020  1.090
 BL2  C3   H8   single  0.970  0.020  1.090
 BL2  C3   H9   single  0.970  0.020  1.090
 BL2  N    H10  single  0.890  0.020  1.040
 BL2  CA   H11  single  0.970  0.020  1.090
 BL2  CB   H12  single  0.970  0.020  1.090
 BL2  CB   H13  single  0.970  0.020  1.090
 BL2  CG   H14  single  0.970  0.020  1.090
 BL2  CD1  H15  single  0.970  0.020  1.090
 BL2  CD1  H16  single  0.970  0.020  1.090
 BL2  CD1  H17  single  0.970  0.020  1.090
 BL2  CD2  H18  single  0.970  0.020  1.090
 BL2  CD2  H19  single  0.970  0.020  1.090
 BL2  CD2  H20  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
 BL2  N    CX   O2   110.32  3.000
 BL2  N    CX   O1   124.27  3.000
 BL2  O2   CX   O1   125.37  3.000
 BL2  CT   O2   CX   122.85  3.000
 BL2  C3   CT   C2   111.80  3.000
 BL2  C2   CT   C1   109.39  3.000
 BL2  C3   CT   C1   109.58  3.000
 BL2  C2   CT   O2   111.41  3.000
 BL2  C1   CT   O2   103.14  3.000
 BL2  C3   CT   O2   111.16  3.000
 BL2  H3   C1   H2   107.89  3.000
 BL2  H3   C1   H1   108.43  3.000
 BL2  H2   C1   H1   107.89  3.000
 BL2  H3   C1   CT   111.40  3.000
 BL2  H2   C1   CT   109.76  3.000
 BL2  H1   C1   CT   111.34  3.000
 BL2  H6   C2   H5   107.80  3.000
 BL2  H6   C2   H4   107.60  3.000
 BL2  H5   C2   H4   108.70  3.000
 BL2  H6   C2   CT   109.09  3.000
 BL2  H5   C2   CT   112.58  3.000
 BL2  H4   C2   CT   110.89  3.000
 BL2  H9   C3   H8   107.56  3.000
 BL2  H9   C3   H7   107.76  3.000
 BL2  H8   C3   H7   108.66  3.000
 BL2  H9   C3   CT   109.18  3.000
 BL2  H8   C3   CT   110.96  3.000
 BL2  H7   C3   CT   112.55  3.000
 BL2  H10  N    CA   116.02  3.000
 BL2  H10  N    CX   116.06  3.000
 BL2  CA   N    CX   120.07  3.000
 BL2  H11  CA   CB   108.43  3.000
 BL2  H11  CA   C    107.64  3.000
 BL2  CB   CA   C    110.10  1.900
 BL2  H11  CA   N    108.15  3.000
 BL2  CB   CA   N    110.50  1.700
 BL2  C    CA   N    111.00  2.800
 BL2  OXT  C    O    127.61  3.000
 BL2  OXT  C    CA   114.87  3.000
 BL2  O    C    CA   120.80  1.700
 BL2  H13  CB   H12  106.18  3.000
 BL2  H13  CB   CG   108.91  3.000
 BL2  H12  CB   CG   108.74  3.000
 BL2  H13  CB   CA   107.58  3.000
 BL2  H12  CB   CA   108.87  3.000
 BL2  CG   CB   CA   116.11  3.000
 BL2  H14  CG   CD2  108.04  3.000
 BL2  H14  CG   CD1  107.74  3.000
 BL2  CD2  CG   CD1  110.44  3.000
 BL2  H14  CG   CB   108.65  3.000
 BL2  CD1  CG   CB   109.56  3.000
 BL2  CD2  CG   CB   112.27  3.000
 BL2  H17  CD1  H16  107.62  3.000
 BL2  H17  CD1  H15  107.64  3.000
 BL2  H16  CD1  H15  107.72  3.000
 BL2  H17  CD1  CG   110.85  3.000
 BL2  H16  CD1  CG   111.49  3.000
 BL2  H15  CD1  CG   111.34  3.000
 BL2  H20  CD2  H19  107.75  3.000
 BL2  H20  CD2  H18  107.27  3.000
 BL2  H19  CD2  H18  107.57  3.000
 BL2  H20  CD2  CG   112.22  3.000
 BL2  H19  CD2  CG   110.92  3.000
 BL2  H18  CD2  CG   110.91  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
 BL2  Var_01  CA   N    CX  O1   -20.60  30.0  2
 BL2  Var_02  C3   CT   O2  CX    63.36  30.0  2
 BL2  Var_03  N    CX   O2  CT   176.40  30.0  3
 BL2  Var_04  CD2  CG   CB  CA   -57.36  30.0  3
 BL2  Var_05  H7   C3   CT  O2   -69.83  30.0  3
 BL2  Var_06  H1   C1   CT  O2    61.05  30.0  3
 BL2  Var_07  H4   C2   CT  O2   -51.91  30.0  3
 BL2  Var_08  H18  CD2  CG  CB  -176.75  30.0  3
 BL2  Var_09  H15  CD1  CG  CB  -177.93  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
 BL2  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
 BL2  plan-1  CA   0.020
 BL2  plan-1  C    0.020
 BL2  plan-1  O    0.020
 BL2  plan-1  OXT  0.020
 BL2  plan-2  O1   0.020
 BL2  plan-2  CX   0.020
 BL2  plan-2  O2   0.020
 BL2  plan-2  N    0.020

