# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:37:25 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  32  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 GRAND
;

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   0.0527   0.0478   2.8865
 108  C2    C  CR16  0  -0.323   0.5729   0.3938   1.6402
 108  C3    C  CR6   0   0.033  -0.2324   0.7636   0.5759
 108  C4    C  CR6   0   0.321  -1.6195   0.7903   0.7703
 108  C5    C  CR16  0  -0.364  -2.1580   0.4641   2.0107
 108  C6    C  CR16  0  -0.292  -1.3280   0.0952   3.0565
 108  C7    C  CH2   0  -0.339   0.3669   1.0906  -0.7643
 108  C8    C  C     0   0.331   0.9760  -0.3453   3.9825
 108  O1    O  OH1   0  -0.624  -2.3889   1.1354  -0.2787
 108  N1    N  NH2   0  -0.825   0.4090  -1.0677   4.9956
 108  N2    N  N     0  -0.657   2.1941   0.0407   3.9337
 108  N     N  NH1   0  -0.605   0.2685  -0.0496  -1.6660
 108  CA    C  CH1   0  -0.184   0.7762   0.2334  -2.9935
 108  CB    C  CH3   0  -0.661   2.3058   0.2157  -3.0129
 108  C     C  C     0   0.539   0.2187  -0.7863  -3.9669
 108  O     O  O     0  -0.439  -0.5671  -1.6543  -3.6798
 108  OXT   O  OH1   0  -0.591   0.6841  -0.6035  -5.1948
 108  H2    H  HCR6  0   0.250   1.6466   0.3681   1.4997
 108  H5    H  HCR6  0   0.273  -3.2306   0.4992   2.1635
 108  H6    H  HCR6  0   0.260  -1.7799  -0.1360   4.0125
 108  H71   H  HCH2  0   0.244   1.4197   1.3363  -0.6166
 108  H72   H  HCH2  0   0.218  -0.1018   1.9939  -1.1819
 108  HO1   H  HOH1  0   0.479  -3.3221   1.1108  -0.0379
 108  HN11  H  HNH2  0   0.389   1.0344  -1.4804   5.6695
 108  HN12  H  HNH2  0   0.393  -0.3833  -1.6506   4.7810
 108  HN2   H  H     0   0.321   2.7262  -0.3271   4.7177
 108  H     H  HNH1  0   0.354  -0.7032  -0.3262  -1.7341
 108  HA    H  HCH1  0   0.250   0.4420   1.2189  -3.3644
 108  HB1   H  HCH3  0   0.234   2.6847  -0.7696  -2.7397
 108  HB2   H  HCH3  0   0.242   2.6978   0.4824  -3.9921
 108  HB3   H  HCH3  0   0.245   2.7028   0.9373  -2.3004
 108  HXT   H  HOH1  0   0.484   0.3066  -1.2645  -5.7941

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  1.394  0.020  1.394
 108  C1   C6    aromatic  1.392  0.020  1.392
 108  C1   C8    single    1.486  0.020  1.486
 108  C2   C3    aromatic  1.385  0.020  1.385
 108  C2   H2    single    0.930  0.020  1.080
 108  C3   C4    aromatic  1.401  0.020  1.401
 108  C3   C7    single    1.504  0.020  1.504
 108  C4   C5    aromatic  1.391  0.020  1.391
 108  C4   O1    single    1.346  0.020  1.346
 108  C5   C6    aromatic  1.385  0.020  1.385
 108  C5   H5    single    0.930  0.020  1.080
 108  C6   H6    single    0.930  0.020  1.080
 108  C7   N     single    1.457  0.020  1.457
 108  C7   H71   single    0.970  0.020  1.090
 108  C7   H72   single    0.970  0.020  1.090
 108  C8   N1    single    1.367  0.020  1.367
 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    1.449  0.020  1.449
 108  N    H     single    0.860  0.020  1.020
 108  CA   CB    single    1.530  0.020  1.530
 108  CA   C     single    1.516  0.020  1.516
 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     double    1.206  0.020  1.206
 108  C    OXT   single    1.326  0.020  1.326
 108  OXT  HXT   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
 108  C8    C1   C6    122.36  3.000
 108  C8    C1   C2    119.55  3.000
 108  C6    C1   C2    118.09  3.000
 108  H2    C2   C3    118.88  3.000
 108  H2    C2   C1    118.69  3.000
 108  C3    C2   C1    122.43  3.000
 108  C7    C3   C4    120.93  3.000
 108  C7    C3   C2    120.74  3.000
 108  C4    C3   C2    118.30  3.000
 108  O1    C4   C5    122.26  3.000
 108  O1    C4   C3    117.56  3.000
 108  C5    C4   C3    120.17  3.000
 108  H5    C5   C6    119.68  3.000
 108  H5    C5   C4    120.08  3.000
 108  C6    C5   C4    120.25  3.000
 108  H6    C6   C5    118.27  3.000
 108  H6    C6   C1    120.98  3.000
 108  C5    C6   C1    120.75  3.000
 108  H72   C7   H71   106.12  3.000
 108  H72   C7   N     112.26  3.000
 108  H71   C7   N     108.97  3.000
 108  H72   C7   C3    110.31  3.000
 108  H71   C7   C3    108.23  3.000
 108  N     C7   C3    110.76  3.000
 108  N2    C8   N1    125.65  3.000
 108  N2    C8   C1    118.94  3.000
 108  N1    C8   C1    115.37  3.000
 108  HO1   O1   C4    110.62  3.000
 108  HN12  N1   HN11  113.19  3.000
 108  HN12  N1   C8    118.31  3.000
 108  HN11  N1   C8    117.03  3.000
 108  HN2   N2   C8    111.10  3.000
 108  H     N    CA    109.14  3.000
 108  H     N    C7    108.67  3.000
 108  CA    N    C7    112.98  3.000
 108  HA    CA   C     105.86  3.000
 108  HA    CA   CB    107.97  3.000
 108  C     CA   CB    110.60  3.000
 108  HA    CA   N     112.07  3.000
 108  C     CA   N     109.15  3.000
 108  CB    CA   N     111.08  3.000
 108  HB3   CB   HB2   107.16  3.000
 108  HB3   CB   HB1   107.95  3.000
 108  HB2   CB   HB1   108.78  3.000
 108  HB3   CB   CA    110.40  3.000
 108  HB2   CB   CA    111.64  3.000
 108  HB1   CB   CA    110.78  3.000
 108  OXT   C    O     123.28  3.000
 108  OXT   C    CA    111.89  3.000
 108  O     C    CA    124.83  3.000
 108  HXT   OXT  C     110.00  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  CONST_19  HXT   OXT  C   CA   180.00   0.0  0
 108  Var_01    N1    C8   C1  C2  -159.63  30.0  2
 108  Var_02    N     C7   C3  C2    98.93  30.0  2
 108  Var_03    CA    N    C7  C3   177.29  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
 108  plan-3  HXT   0.020

