# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 22:06:53 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: N-(4-carbamimidoyl-2-hydroxybenzyl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NCc1ccc(cc1O)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
 109  109  N-(4-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_109
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
 109  C1    C  CR6    0   0.048   0.3385  -0.0244   3.0211
 109  C2    C  CR16   0  -0.417  -1.0108  -0.1592   2.7008
 109  C3    C  CR6    0   0.355  -1.4309  -0.1251   1.3805
 109  C4    C  CR6    0  -0.038  -0.5100   0.0322   0.3346
 109  C5    C  CR16   0  -0.292   0.8284   0.1652   0.6719
 109  C6    C  CR16   0  -0.310   1.2595   0.1364   1.9931
 109  C7    C  CH2    0  -0.275  -0.9936   0.0523  -1.0919
 109  C8    C  C      0   0.335   0.7500  -0.0725   4.4516
 109  O1    O  OH1    0  -0.629  -2.7331  -0.2337   1.0408
 109  N1    N  NH2    0  -0.824   1.9668   0.4822   4.7274
 109  N2    N  N      0  -0.654  -0.0157  -0.6546   5.2936
 109  N     N  NH1    0  -0.622   0.0844   0.0892  -2.0486
 109  CA    C  CH1    0  -0.197  -0.3610   0.1656  -3.4298
 109  CB    C  CH3    0  -0.647  -0.6957   1.5995  -3.8164
 109  C     C  C      0   0.414   0.6982  -0.4616  -4.3715
 109  O     O  O      0  -0.607   1.5270  -1.2383  -3.8531
 109  OXT   O  OC    -1  -0.607   0.6099  -0.1731  -5.5791
 109  H2    H  HCR6   0   0.264  -1.7348  -0.2806   3.4984
 109  H5    H  HCR6   0   0.251   1.5569   0.2934  -0.1170
 109  H6    H  HCR6   0   0.249   2.3189   0.2187   2.1977
 109  H71   H  HCH2   0   0.236  -1.6222   0.9389  -1.2285
 109  H72   H  HCH2   0   0.209  -1.6705  -0.8037  -1.2518
 109  HO1   H  HOH1   0   0.475  -3.2754  -0.3662   1.8263
 109  HN11  H  HNH2   0   0.390   2.2166   0.5890   5.6976
 109  HN12  H  HNH2   0   0.394   2.2981   1.2309   4.1418
 109  HN2   H  H      0   0.323   0.3606  -0.5914   6.2359
 109  H     H  HNH1   0   0.339   0.6519  -0.7470  -1.9690
 109  HA    H  HCH1   0   0.194  -1.2751  -0.4415  -3.5778
 109  HB1   H  HCH3   0   0.210   0.1857   2.2388  -3.7396
 109  HB2   H  HCH3   0   0.219  -1.0669   1.6519  -4.8379
 109  HB3   H  HCH3   0   0.213  -1.4668   2.0192  -3.1671

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
 109  C1  C2    aromatic  1.393  0.020  1.393
 109  C1  C6    aromatic  1.390  0.020  1.390
 109  C1  C8    single    1.489  0.020  1.489
 109  C2  C3    aromatic  1.386  0.020  1.386
 109  C2  H2    single    0.930  0.020  1.080
 109  C3  C4    aromatic  1.402  0.020  1.402
 109  C3  O1    single    1.350  0.020  1.350
 109  C4  C5    aromatic  1.387  0.020  1.387
 109  C4  C7    single    1.506  0.020  1.506
 109  C5  C6    aromatic  1.390  0.020  1.390
 109  C5  H5    single    0.930  0.020  1.080
 109  C6  H6    single    0.930  0.020  1.080
 109  C7  N     single    1.442  0.020  1.442
 109  C7  H71   single    0.970  0.020  1.090
 109  C7  H72   single    0.970  0.020  1.090
 109  C8  N1    single    1.365  0.020  1.365
 109  C8  N2    double    1.278  0.020  1.278
 109  O1  HO1   single    0.850  0.020  0.980
 109  N1  HN11  single    0.890  0.020  1.040
 109  N1  HN12  single    0.890  0.020  1.040
 109  N2  HN2   single    0.890  0.020  1.040
 109  N   CA    single    1.453  0.020  1.453
 109  N   H     single    0.860  0.020  1.020
 109  CA  CB    single    1.522  0.020  1.522
 109  CA  C     single    1.550  0.020  1.550
 109  CA  HA    single    0.970  0.020  1.090
 109  CB  HB1   single    0.970  0.020  1.090
 109  CB  HB2   single    0.970  0.020  1.090
 109  CB  HB3   single    0.970  0.020  1.090
 109  C   O     deloc     1.249  0.020  1.249
 109  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
 109  C8    C1  C6    122.08  3.000
 109  C8    C1  C2    119.03  3.000
 109  C6    C1  C2    118.88  3.000
 109  H2    C2  C3    120.08  3.000
 109  H2    C2  C1    119.24  3.000
 109  C3    C2  C1    120.67  3.000
 109  O1    C3  C4    117.05  3.000
 109  O1    C3  C2    122.01  3.000
 109  C4    C3  C2    120.95  3.000
 109  C7    C4  C5    122.61  3.000
 109  C7    C4  C3    119.80  3.000
 109  C5    C4  C3    117.59  3.000
 109  H5    C5  C6    119.14  3.000
 109  H5    C5  C4    118.95  3.000
 109  C6    C5  C4    121.91  3.000
 109  H6    C6  C5    118.80  3.000
 109  H6    C6  C1    121.18  3.000
 109  C5    C6  C1    120.00  3.000
 109  H72   C7  H71   104.94  3.000
 109  H72   C7  N     112.49  3.000
 109  H71   C7  N     109.00  3.000
 109  H72   C7  C4    108.90  3.000
 109  H71   C7  C4    108.25  3.000
 109  N     C7  C4    112.87  3.000
 109  N2    C8  N1    125.85  3.000
 109  N2    C8  C1    118.81  3.000
 109  N1    C8  C1    115.29  3.000
 109  HO1   O1  C3    110.41  3.000
 109  HN12  N1  HN11  113.57  3.000
 109  HN12  N1  C8    118.55  3.000
 109  HN11  N1  C8    117.29  3.000
 109  HN2   N2  C8    111.13  3.000
 109  H     N   CA    106.83  3.000
 109  H     N   C7    110.20  3.000
 109  CA    N   C7    113.76  3.000
 109  HA    CA  C     105.14  3.000
 109  HA    CA  CB    107.52  3.000
 109  C     CA  CB    112.16  3.000
 109  HA    CA  N     110.56  3.000
 109  C     CA  N     110.29  3.000
 109  CB    CA  N     110.99  3.000
 109  HB3   CB  HB2   107.39  3.000
 109  HB3   CB  HB1   107.65  3.000
 109  HB2   CB  HB1   108.27  3.000
 109  HB3   CB  CA    111.49  3.000
 109  HB2   CB  CA    111.02  3.000
 109  HB1   CB  CA    110.86  3.000
 109  OXT   C   O     126.45  3.000
 109  OXT   C   CA    116.56  3.000
 109  O     C   CA    116.94  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
 109  CONST_01  C4    C3  C2  C1     0.00   0.0  0
 109  CONST_02  C4    C5  C6  C1     0.00   0.0  0
 109  CONST_03  C5    C6  C1  C2     0.00   0.0  0
 109  CONST_04  C5    C4  C3  C2     0.00   0.0  0
 109  CONST_05  C6    C1  C2  C3     0.00   0.0  0
 109  CONST_06  C6    C5  C4  C3     0.00   0.0  0
 109  CONST_07  O1    C3  C2  C1   180.00   0.0  0
 109  CONST_08  C7    C4  C3  C2   180.00   0.0  0
 109  CONST_09  C8    C1  C2  C3   180.00   0.0  0
 109  CONST_10  O1    C3  C4  C5   180.00   0.0  0
 109  CONST_11  C8    C1  C6  C5   180.00   0.0  0
 109  CONST_12  C7    C4  C5  C6   180.00   0.0  0
 109  CONST_13  H5    C5  C6  C1   180.00   0.0  0
 109  CONST_14  H6    C6  C1  C2   180.00   0.0  0
 109  CONST_15  H2    C2  C3  C4   180.00   0.0  0
 109  CONST_16  HN11  N1  C8  C1   180.00   0.0  0
 109  CONST_18  HN2   N2  C8  C1   180.00   0.0  0
 109  Var_01    N1    C8  C1  C2  -159.69  30.0  2
 109  Var_02    N     C7  C4  C3  -174.28  30.0  2
 109  Var_03    CA    N   C7  C4  -177.56  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
 109  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
 109  plan-1  C1    0.020
 109  plan-1  C2    0.020
 109  plan-1  C3    0.020
 109  plan-1  C4    0.020
 109  plan-1  C5    0.020
 109  plan-1  C6    0.020
 109  plan-1  C7    0.020
 109  plan-1  C8    0.020
 109  plan-1  O1    0.020
 109  plan-1  H2    0.020
 109  plan-1  H5    0.020
 109  plan-1  H6    0.020
 109  plan-2  C1    0.020
 109  plan-2  C8    0.020
 109  plan-2  N1    0.020
 109  plan-2  N2    0.020
 109  plan-2  HN11  0.020
 109  plan-2  HN12  0.020
 109  plan-2  HN2   0.020
 109  plan-3  CA    0.020
 109  plan-3  C     0.020
 109  plan-3  O     0.020
 109  plan-3  OXT   0.020

