# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 00:06:09 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: [(2~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)propyl]carbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CNC(O)=O)Cc1[nH]cnc1
#
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
 OUH  OUH  '[(2~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)propyl]carbamic acid'  ligand  25  13  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OUH
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
 OUH  N    N  NH2   0  -0.791   0.0201   1.4514  -0.1283
 OUH  CA   C  CH1   0  -0.132   0.0746   0.0063   0.0010
 OUH  C    C  C     0   0.670   3.7420  -0.2051   0.3038
 OUH  O    O  O     0  -0.527   4.1428  -1.2690  -0.1313
 OUH  CB   C  CH2   0  -0.530  -1.0301  -0.7488  -0.7586
 OUH  CG   C  CR5   0   0.303  -2.3964  -0.3452  -0.3364
 OUH  CD2  C  CR15  0  -0.269  -3.3262   0.4780  -0.9112
 OUH  ND1  N  NR15  0  -0.606  -2.9676  -0.7296   0.8462
 OUH  CE1  C  CR15  0   0.078  -4.1815  -0.1477   0.9322
 OUH  NE2  N  N     0  -0.443  -4.4332   0.5921  -0.1159
 OUH  CM   C  CH2   0  -0.234   1.4408  -0.4853  -0.4638
 OUH  N2   N  NH1   0  -0.641   2.4769   0.2294   0.2396
 OUH  H1   H  HNH2  0   0.344  -0.0030   1.7136  -1.1083
 OUH  H    H  HNH2  0   0.359  -0.8338   1.8098   0.2809
 OUH  HA   H  HCH1  0   0.244  -0.0178  -0.2252   1.0673
 OUH  HB2  H  HCH2  0   0.255  -0.9259  -0.5540  -1.8293
 OUH  HB3  H  HCH2  0   0.254  -0.8944  -1.8262  -0.6220
 OUH  HD2  H  HCR5  0   0.249  -3.2455   0.9894  -1.8592
 OUH  HD1  H  HNR5  0   0.416  -2.5627  -1.3498   1.5302
 OUH  HE1  H  HCR5  0   0.274  -4.8365  -0.3021   1.7758
 OUH  HM2  H  HCH2  0   0.249   1.5299  -1.5545  -0.2700
 OUH  HM3  H  HCH2  0   0.227   1.5285  -0.3459  -1.5490
 OUH  HN2  H  HNH1  0   0.397   2.2484   1.1731   0.5185
 OUH  O1   O  OH1   0  -0.626   4.5340   0.6761   0.9302
 OUH  H2   H  HOH1  0   0.480   5.4331   0.3244   0.9574

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
 OUH  N    CA   single    1.452  0.020  1.452
 OUH  CA   CB   single    1.539  0.020  1.539
 OUH  CA   CM   single    1.525  0.020  1.525
 OUH  CB   CG   single    1.486  0.020  1.486
 OUH  ND1  CG   aromatic  1.368  0.020  1.368
 OUH  ND1  CE1  aromatic  1.349  0.020  1.349
 OUH  N2   CM   single    1.442  0.020  1.442
 OUH  N2   C    single    1.339  0.020  1.339
 OUH  CG   CD2  aromatic  1.368  0.020  1.368
 OUH  CE1  NE2  aromatic  1.307  0.020  1.307
 OUH  C    O    double    1.217  0.020  1.217
 OUH  CD2  NE2  aromatic  1.368  0.020  1.368
 OUH  N    H1   single    0.890  0.020  1.040
 OUH  N    H    single    0.860  0.020  1.020
 OUH  CA   HA   single    0.970  0.020  1.090
 OUH  CB   HB2  single    0.970  0.020  1.090
 OUH  CB   HB3  single    0.970  0.020  1.090
 OUH  CD2  HD2  single    0.930  0.020  1.080
 OUH  ND1  HD1  single    0.860  0.020  1.020
 OUH  CE1  HE1  single    0.930  0.020  1.080
 OUH  CM   HM2  single    0.970  0.020  1.090
 OUH  CM   HM3  single    0.970  0.020  1.090
 OUH  N2   HN2  single    0.860  0.020  1.020
 OUH  C    O1   single    1.340  0.020  1.340
 OUH  O1   H2   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
 OUH  H    N    H1   106.24  3.000
 OUH  H    N    CA   110.37  3.000
 OUH  H1   N    CA   110.12  3.000
 OUH  HA   CA   CM   107.72  3.000
 OUH  HA   CA   CB   108.44  3.000
 OUH  CM   CA   CB   109.55  3.000
 OUH  HA   CA   N    107.10  3.000
 OUH  CM   CA   N    109.12  3.000
 OUH  CB   CA   N    114.68  3.000
 OUH  O1   C    N2   111.56  3.000
 OUH  O1   C    O    123.17  3.000
 OUH  N2   C    O    125.27  3.000
 OUH  HB3  CB   HB2  106.61  3.000
 OUH  HB3  CB   CG   110.24  3.000
 OUH  HB2  CB   CG   108.51  3.000
 OUH  HB3  CB   CA   109.42  3.000
 OUH  HB2  CB   CA   109.12  3.000
 OUH  CG   CB   CA   112.74  3.000
 OUH  ND1  CG   CD2  104.38  3.000
 OUH  CD2  CG   CB   131.98  3.000
 OUH  ND1  CG   CB   123.58  3.000
 OUH  HD2  CD2  NE2  122.09  3.000
 OUH  HD2  CD2  CG   127.07  3.000
 OUH  NE2  CD2  CG   110.85  3.000
 OUH  HD1  ND1  CE1  125.70  3.000
 OUH  HD1  ND1  CG   126.26  3.000
 OUH  CE1  ND1  CG   108.03  3.000
 OUH  HE1  CE1  NE2  126.21  3.000
 OUH  HE1  CE1  ND1  122.30  3.000
 OUH  NE2  CE1  ND1  111.49  3.000
 OUH  CE1  NE2  CD2  105.25  3.000
 OUH  HM3  CM   HM2  107.08  3.000
 OUH  HM3  CM   N2   111.22  3.000
 OUH  HM2  CM   N2   109.91  3.000
 OUH  HM3  CM   CA   109.40  3.000
 OUH  HM2  CM   CA   109.59  3.000
 OUH  N2   CM   CA   109.60  3.000
 OUH  HN2  N2   CM   115.79  3.000
 OUH  HN2  N2   C    120.23  3.000
 OUH  CM   N2   C    122.78  3.000
 OUH  H2   O1   C    108.90  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
 OUH  CONST_01  NE2  CE1  ND1  CG     0.00   0.0  0
 OUH  CONST_02  CE1  NE2  CD2  CG     0.00   0.0  0
 OUH  CONST_03  CE1  ND1  CG   CD2    0.00   0.0  0
 OUH  CONST_04  ND1  CE1  NE2  CD2    0.00   0.0  0
 OUH  CONST_05  NE2  CD2  CG   ND1    0.00   0.0  0
 OUH  CONST_06  CE1  ND1  CG   CB   180.00   0.0  0
 OUH  CONST_07  NE2  CD2  CG   CB   180.00   0.0  0
 OUH  CONST_08  HE1  CE1  ND1  CG   180.00   0.0  0
 OUH  CONST_09  HD1  ND1  CG   CD2  180.00   0.0  0
 OUH  CONST_10  HD2  CD2  CG   ND1  180.00   0.0  0
 OUH  CONST_11  H2   O1   C    O      0.00   0.0  0
 OUH  Var_01    ND1  CG   CB   CA   -74.69  30.0  2
 OUH  Var_02    C    N2   CM   CA   162.40  30.0  1
 OUH  Var_03    CM   N2   C    O     -5.18  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
 OUH  chir_01  CA  N  CB  CM  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
 OUH  plan-1  CB   0.020
 OUH  plan-1  CG   0.020
 OUH  plan-1  CD2  0.020
 OUH  plan-1  ND1  0.020
 OUH  plan-1  CE1  0.020
 OUH  plan-1  NE2  0.020
 OUH  plan-1  HD2  0.020
 OUH  plan-1  HD1  0.020
 OUH  plan-1  HE1  0.020
 OUH  plan-2  C    0.020
 OUH  plan-2  O    0.020
 OUH  plan-2  N2   0.020
 OUH  plan-2  O1   0.020
 OUH  plan-2  H2   0.020

