# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:08:48 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)OCc1ccccc1)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
 BBL  BBL  N-[(benzyloxy)carbonyl]-L-alanine  ligand  29  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BBL
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
 BBL  OG2   O  OH1   0  -0.586   5.2144   0.6821   0.0548
 BBL  CB2   C  C     0   0.549   3.9368   0.9125  -0.1978
 BBL  OG1   O  O     0  -0.433   3.5006   1.9752  -0.5595
 BBL  CA    C  CH1   0  -0.200   3.1056  -0.3400  -0.0036
 BBL  CBZ   C  CH3   0  -0.653   3.4799  -1.4005  -1.0442
 BBL  N     N  NH1   0  -0.662   1.7119   0.0181  -0.0589
 BBL  C     C  C     0   0.770   0.7695  -0.7222   0.5522
 BBL  O     O  O     0  -0.520   0.9894  -1.6793   1.2669
 BBL  OEZ   O  O2    0  -0.480  -0.4532  -0.2577   0.2780
 BBL  CB    C  CH2   0  -0.240  -1.5588  -0.9550   0.8651
 BBL  CG    C  CR6   0   0.076  -2.8083  -0.3153   0.3412
 BBL  CD1   C  CR16  0  -0.285  -3.2390  -0.5756  -0.9579
 BBL  CE1   C  CR16  0  -0.242  -4.3843   0.0290  -1.4542
 BBL  CZ    C  CR16  0  -0.262  -5.1144   0.9003  -0.6540
 BBL  CE2   C  CR16  0  -0.242  -4.6932   1.1633   0.6419
 BBL  CD2   C  CR16  0  -0.298  -3.5430   0.5591   1.1344
 BBL  HG2   H  HOH1  0   0.488   5.7414   1.4774  -0.1161
 BBL  HA    H  HCH1  0   0.296   3.3260  -0.7312   0.9924
 BBL  HBZ1  H  HCH3  0   0.246   4.5223  -1.7008  -0.9531
 BBL  HBZ2  H  HCH3  0   0.252   2.8635  -2.2855  -0.8933
 BBL  HBZ3  H  HCH3  0   0.239   3.3091  -1.0313  -2.0558
 BBL  HN    H  HNH1  0   0.402   1.4305   0.7542  -0.6884
 BBL  HB1   H  HCH2  0   0.248  -1.5199  -2.0120   0.5940
 BBL  HB2   H  HCH2  0   0.249  -1.5145  -0.8826   1.9536
 BBL  HD1   H  HCR6  0   0.255  -2.6793  -1.2603  -1.5842
 BBL  HE1   H  HCR6  0   0.259  -4.7098  -0.1814  -2.4648
 BBL  HZ    H  HCR6  0   0.259  -6.0105   1.3693  -1.0392
 BBL  HE2   H  HCR6  0   0.259  -5.2574   1.8396   1.2707
 BBL  HD2   H  HCR6  0   0.256  -3.2178   0.7676   2.1469

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
 BBL  OG2  CB2   single    1.322  0.020  1.322
 BBL  OG2  HG2   single    0.850  0.020  0.980
 BBL  CB2  OG1   double    1.204  0.020  1.204
 BBL  CB2  CA    single    1.516  0.020  1.516
 BBL  CA   CBZ   single    1.532  0.020  1.532
 BBL  CA   N     single    1.440  0.020  1.440
 BBL  CA   HA    single    0.970  0.020  1.090
 BBL  CBZ  HBZ1  single    0.970  0.020  1.090
 BBL  CBZ  HBZ2  single    0.970  0.020  1.090
 BBL  CBZ  HBZ3  single    0.970  0.020  1.090
 BBL  N    C     single    1.345  0.020  1.345
 BBL  N    HN    single    0.860  0.020  1.020
 BBL  C    O     double    1.215  0.020  1.215
 BBL  C    OEZ   single    1.336  0.020  1.336
 BBL  OEZ  CB    single    1.433  0.020  1.433
 BBL  CB   CG    single    1.498  0.020  1.498
 BBL  CB   HB1   single    0.970  0.020  1.090
 BBL  CB   HB2   single    0.970  0.020  1.090
 BBL  CG   CD1   aromatic  1.393  0.020  1.393
 BBL  CG   CD2   aromatic  1.391  0.020  1.391
 BBL  CD1  CE1   aromatic  1.387  0.020  1.387
 BBL  CD1  HD1   single    0.930  0.020  1.080
 BBL  CE1  CZ    aromatic  1.390  0.020  1.390
 BBL  CE1  HE1   single    0.930  0.020  1.080
 BBL  CZ   CE2   aromatic  1.388  0.020  1.388
 BBL  CZ   HZ    single    0.930  0.020  1.080
 BBL  CE2  CD2   aromatic  1.389  0.020  1.389
 BBL  CE2  HE2   single    0.930  0.020  1.080
 BBL  CD2  HD2   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
 BBL  HG2   OG2  CB2   110.40  3.000
 BBL  CA    CB2  OG1   124.68  3.000
 BBL  CA    CB2  OG2   111.18  3.000
 BBL  OG1   CB2  OG2   124.12  3.000
 BBL  HA    CA   N     108.62  3.000
 BBL  HA    CA   CBZ   108.78  3.000
 BBL  N     CA   CBZ   112.49  3.000
 BBL  HA    CA   CB2   107.58  3.000
 BBL  N     CA   CB2   108.69  3.000
 BBL  CBZ   CA   CB2   110.55  3.000
 BBL  HBZ3  CBZ  HBZ2  108.36  3.000
 BBL  HBZ3  CBZ  HBZ1  108.73  3.000
 BBL  HBZ2  CBZ  HBZ1  107.83  3.000
 BBL  HBZ3  CBZ  CA    110.94  3.000
 BBL  HBZ2  CBZ  CA    109.28  3.000
 BBL  HBZ1  CBZ  CA    111.59  3.000
 BBL  HN    N    C     119.32  3.000
 BBL  HN    N    CA    118.39  3.000
 BBL  C     N    CA    121.58  3.000
 BBL  OEZ   C    O     124.08  3.000
 BBL  OEZ   C    N     110.88  3.000
 BBL  O     C    N     125.04  3.000
 BBL  CB    OEZ  C     116.92  3.000
 BBL  HB2   CB   HB1   108.08  3.000
 BBL  HB2   CB   CG    110.74  3.000
 BBL  HB1   CB   CG    110.86  3.000
 BBL  HB2   CB   OEZ   110.18  3.000
 BBL  HB1   CB   OEZ   109.99  3.000
 BBL  CG    CB   OEZ   107.00  3.000
 BBL  CD2   CG   CD1   119.08  3.000
 BBL  CD2   CG   CB    120.64  3.000
 BBL  CD1   CG   CB    120.27  3.000
 BBL  HD1   CD1  CE1   119.67  3.000
 BBL  HD1   CD1  CG    119.82  3.000
 BBL  CE1   CD1  CG    120.50  3.000
 BBL  HE1   CE1  CZ    120.09  3.000
 BBL  HE1   CE1  CD1   119.85  3.000
 BBL  CZ    CE1  CD1   120.06  3.000
 BBL  HZ    CZ   CE2   120.11  3.000
 BBL  HZ    CZ   CE1   120.10  3.000
 BBL  CE2   CZ   CE1   119.79  3.000
 BBL  HE2   CE2  CD2   119.83  3.000
 BBL  HE2   CE2  CZ    120.18  3.000
 BBL  CD2   CE2  CZ    119.99  3.000
 BBL  HD2   CD2  CE2   119.73  3.000
 BBL  HD2   CD2  CG    119.70  3.000
 BBL  CE2   CD2  CG    120.57  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
 BBL  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 BBL  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 BBL  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 BBL  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 BBL  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 BBL  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 BBL  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 BBL  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 BBL  CONST_09  HE1  CE1  CD1  CG    180.00   0.0  0
 BBL  CONST_10  HE2  CE2  CD2  CG    180.00   0.0  0
 BBL  CONST_11  HD2  CD2  CG   CD1   180.00   0.0  0
 BBL  CONST_12  HZ   CZ   CE1  CD1   180.00   0.0  0
 BBL  CONST_13  HD1  CD1  CE1  CZ    180.00   0.0  0
 BBL  CONST_14  HG2  OG2  CB2  OG1     0.00   0.0  0
 BBL  Var_01    CD1  CG   CB   OEZ    75.98  30.0  2
 BBL  Var_02    CG   CB   OEZ  C    -176.14  30.0  3
 BBL  Var_03    O    C    N    CA      5.34  30.0  2

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
 BBL  chir_01  CA  CB2  CBZ  N  positiv

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
 BBL  plan-1  CB   0.020
 BBL  plan-1  CG   0.020
 BBL  plan-1  CD1  0.020
 BBL  plan-1  CE1  0.020
 BBL  plan-1  CZ   0.020
 BBL  plan-1  CE2  0.020
 BBL  plan-1  CD2  0.020
 BBL  plan-1  HD1  0.020
 BBL  plan-1  HE1  0.020
 BBL  plan-1  HZ   0.020
 BBL  plan-1  HE2  0.020
 BBL  plan-1  HD2  0.020
 BBL  plan-2  OG2  0.020
 BBL  plan-2  CB2  0.020
 BBL  plan-2  OG1  0.020
 BBL  plan-2  CA   0.020
 BBL  plan-2  HG2  0.020
 BBL  plan-3  N    0.020
 BBL  plan-3  C    0.020
 BBL  plan-3  O    0.020
 BBL  plan-3  OEZ  0.020

