# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 23:53:07 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: N-(5-carbamimidoyl-2-hydroxybenzyl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NCc1cc(ccc1O)C(N)=N)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
 108  108  N-(5-carbamimidoyl-2-hydroxybenzyl)-L-alanine  ligand  31  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_108
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
 108  C1    C  CR6    0   0.041  -0.0711  -0.1887   2.7349
 108  C2    C  CR16   0  -0.302   0.3129   0.1611   1.4462
 108  C3    C  CR6    0  -0.019  -0.5675   0.7168   0.5254
 108  C4    C  CR6    0   0.299  -1.8990   0.9038   0.9140
 108  C5    C  CR16   0  -0.323  -2.3061   0.5428   2.1992
 108  C6    C  CR16   0  -0.295  -1.4051   0.0057   3.0968
 108  C7    C  CH2    0  -0.326  -0.0471   1.0474  -0.8512
 108  C8    C  C      0   0.329   0.9271  -0.7670   3.6710
 108  O1    O  OH1    0  -0.625  -2.8499   1.4221   0.1131
 108  N1    N  NH2    0  -0.825   0.6063  -0.6740   4.9975
 108  N2    N  N      0  -0.657   1.9679  -1.3381   3.1954
 108  N     N  NH1    0  -0.593   0.4073  -0.1481  -1.5233
 108  CA    C  CH1    0  -0.208   0.9193   0.0843  -2.8631
 108  CB    C  CH3    0  -0.641   2.3715   0.5387  -2.8142
 108  C     C  C      0   0.415   0.7247  -1.1798  -3.7378
 108  O     O  O      0  -0.607  -0.1486  -1.9918  -3.3673
 108  OXT   O  OC    -1  -0.606   1.4260  -1.2643  -4.7624
 108  H2    H  HCR6   0   0.249   1.3414   0.0055   1.1454
 108  H5    H  HCR6   0   0.263  -3.3419   0.6807   2.4837
 108  H6    H  HCR6   0   0.256  -1.7617  -0.2803   4.0780
 108  H71   H  HCH2   0   0.244   0.7921   1.7413  -0.7456
 108  H72   H  HCH2   0   0.189  -0.7885   1.6049  -1.4514
 108  HO1   H  HOH1   0   0.471  -2.4892   1.6714  -0.7447
 108  HN11  H  HNH2   0   0.389   1.3252  -0.9192   5.6600
 108  HN12  H  HNH2   0   0.393   0.0380   0.1012   5.2973
 108  HN2   H  H      0   0.320   2.5832  -1.6526   3.9408
 108  H     H  HNH1   0   0.337  -0.3524  -0.8139  -1.5984
 108  HA    H  HCH1   0   0.195   0.3362   0.8790  -3.3681
 108  HB1   H  HCH3   0   0.210   3.0125  -0.2503  -2.4166
 108  HB2   H  HCH3   0   0.216   2.7352   0.8076  -3.8038
 108  HB3   H  HCH3   0   0.213   2.4895   1.4136  -2.1717

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
 108  C1  C2    aromatic  1.389  0.020  1.389
 108  C1  C6    aromatic  1.396  0.020  1.396
 108  C1  C8    single    1.486  0.020  1.486
 108  C2  C3    aromatic  1.390  0.020  1.390
 108  C2  H2    single    0.930  0.020  1.080
 108  C3  C4    aromatic  1.400  0.020  1.400
 108  C3  C7    single    1.508  0.020  1.508
 108  C4  C5    aromatic  1.396  0.020  1.396
 108  C4  O1    single    1.347  0.020  1.347
 108  C5  C6    aromatic  1.381  0.020  1.381
 108  C5  H5    single    0.930  0.020  1.080
 108  C6  H6    single    0.930  0.020  1.080
 108  C7  N     single    1.445  0.020  1.445
 108  C7  H71   single    0.970  0.020  1.090
 108  C7  H72   single    0.970  0.020  1.090
 108  C8  N1    single    1.368  0.020  1.368
 108  C8  N2    double    1.279  0.020  1.279
 108  O1  HO1   single    0.850  0.020  0.980
 108  N1  HN11  single    0.890  0.020  1.040
 108  N1  HN12  single    0.890  0.020  1.040
 108  N2  HN2   single    0.890  0.020  1.040
 108  N   CA    single    1.453  0.020  1.453
 108  N   H     single    0.860  0.020  1.020
 108  CA  CB    single    1.522  0.020  1.522
 108  CA  C     single    1.549  0.020  1.549
 108  CA  HA    single    0.970  0.020  1.090
 108  CB  HB1   single    0.970  0.020  1.090
 108  CB  HB2   single    0.970  0.020  1.090
 108  CB  HB3   single    0.970  0.020  1.090
 108  C   O     deloc     1.249  0.020  1.249
 108  C   OXT   deloc     1.245  0.020  1.245

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
 108  C8    C1  C6    122.21  3.000
 108  C8    C1  C2    119.78  3.000
 108  C6    C1  C2    118.01  3.000
 108  H2    C2  C3    118.36  3.000
 108  H2    C2  C1    118.95  3.000
 108  C3    C2  C1    122.69  3.000
 108  C7    C3  C4    123.53  3.000
 108  C7    C3  C2    118.28  3.000
 108  C4    C3  C2    118.17  3.000
 108  O1    C4  C5    116.18  3.000
 108  O1    C4  C3    123.92  3.000
 108  C5    C4  C3    119.91  3.000
 108  H5    C5  C6    120.20  3.000
 108  H5    C5  C4    119.20  3.000
 108  C6    C5  C4    120.60  3.000
 108  H6    C6  C5    118.50  3.000
 108  H6    C6  C1    120.87  3.000
 108  C5    C6  C1    120.62  3.000
 108  H72   C7  H71   104.31  3.000
 108  H72   C7  N     112.08  3.000
 108  H71   C7  N     109.18  3.000
 108  H72   C7  C3    112.01  3.000
 108  H71   C7  C3    108.40  3.000
 108  N     C7  C3    110.59  3.000
 108  N2    C8  N1    125.58  3.000
 108  N2    C8  C1    119.10  3.000
 108  N1    C8  C1    115.28  3.000
 108  HO1   O1  C4    111.38  3.000
 108  HN12  N1  HN11  113.21  3.000
 108  HN12  N1  C8    118.26  3.000
 108  HN11  N1  C8    116.98  3.000
 108  HN2   N2  C8    110.98  3.000
 108  H     N   CA    107.52  3.000
 108  H     N   C7    110.03  3.000
 108  CA    N   C7    114.04  3.000
 108  HA    CA  C     105.18  3.000
 108  HA    CA  CB    107.62  3.000
 108  C     CA  CB    112.42  3.000
 108  HA    CA  N     110.47  3.000
 108  C     CA  N     110.23  3.000
 108  CB    CA  N     110.74  3.000
 108  HB3   CB  HB2   107.52  3.000
 108  HB3   CB  HB1   107.54  3.000
 108  HB2   CB  HB1   108.28  3.000
 108  HB3   CB  CA    111.17  3.000
 108  HB2   CB  CA    111.31  3.000
 108  HB1   CB  CA    110.87  3.000
 108  OXT   C   O     126.46  3.000
 108  OXT   C   CA    116.71  3.000
 108  O     C   CA    116.80  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
 108  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 108  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 108  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 108  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 108  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 108  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 108  CONST_07  C7    C3  C2  C1  180.00   0.0  0
 108  CONST_08  O1    C4  C3  C2  180.00   0.0  0
 108  CONST_09  C8    C1  C2  C3  180.00   0.0  0
 108  CONST_10  C7    C3  C4  C5  180.00   0.0  0
 108  CONST_11  C8    C1  C6  C5  180.00   0.0  0
 108  CONST_12  O1    C4  C5  C6  180.00   0.0  0
 108  CONST_13  H5    C5  C6  C1  180.00   0.0  0
 108  CONST_14  H6    C6  C1  C2  180.00   0.0  0
 108  CONST_15  H2    C2  C3  C4  180.00   0.0  0
 108  CONST_16  HN11  N1  C8  C1  180.00   0.0  0
 108  CONST_18  HN2   N2  C8  C1  180.00   0.0  0
 108  Var_01    N1    C8  C1  C2  159.48  30.0  2
 108  Var_02    N     C7  C3  C2   61.89  30.0  2
 108  Var_03    CA    N   C7  C3  179.69  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
 108  chir_01  CA  N  CB  C  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
 108  plan-1  C1    0.020
 108  plan-1  C2    0.020
 108  plan-1  C3    0.020
 108  plan-1  C4    0.020
 108  plan-1  C5    0.020
 108  plan-1  C6    0.020
 108  plan-1  C7    0.020
 108  plan-1  C8    0.020
 108  plan-1  O1    0.020
 108  plan-1  H2    0.020
 108  plan-1  H5    0.020
 108  plan-1  H6    0.020
 108  plan-2  C1    0.020
 108  plan-2  C8    0.020
 108  plan-2  N1    0.020
 108  plan-2  N2    0.020
 108  plan-2  HN11  0.020
 108  plan-2  HN12  0.020
 108  plan-2  HN2   0.020
 108  plan-3  CA    0.020
 108  plan-3  C     0.020
 108  plan-3  O     0.020
 108  plan-3  OXT   0.020

