# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:26:01 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  24  13  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.788  -0.0167   1.4458  -0.0470
 OUH  CA   C  CH1    0  -0.130   0.0598  -0.0011   0.0723
 OUH  C    C  C      0   0.496   3.8234  -0.1576   0.2235
 OUH  O    O  O      0  -0.651   4.0781  -1.2152  -0.3927
 OUH  CB   C  CH2    0  -0.525  -1.0196  -0.7583  -0.7246
 OUH  CG   C  CR5    0   0.303  -2.4034  -0.3592  -0.3595
 OUH  CD2  C  CR15   0  -0.271  -3.3164   0.4517  -0.9777
 OUH  ND1  N  NR15   0  -0.606  -3.0178  -0.7358   0.8040
 OUH  CE1  C  CR15   0   0.077  -4.2388  -0.1629   0.8369
 OUH  NE2  N  N      0  -0.444  -4.4551   0.5646  -0.2273
 OUH  CM   C  CH2    0  -0.214   1.4415  -0.4772  -0.3605
 OUH  N2   N  NH1    0  -0.665   2.4692   0.1496   0.4267
 OUH  H1   H  HNH2   0   0.337   0.0325   1.7091  -1.0260
 OUH  H    H  HNH2   0   0.352  -0.9153   1.7765   0.2839
 OUH  HA   H  HCH1   0   0.226  -0.0623  -0.2452   1.1336
 OUH  HB2  H  HCH2   0   0.248  -0.8762  -0.5681  -1.7920
 OUH  HB3  H  HCH2   0   0.247  -0.8868  -1.8351  -0.5791
 OUH  HD2  H  HCR5   0   0.248  -3.2035   0.9546  -1.9269
 OUH  HD1  H  HNR5   0   0.415  -2.6322  -1.3436   1.5098
 OUH  HE1  H  HCR5   0   0.273  -4.9246  -0.3152   1.6561
 OUH  HM2  H  HCH2   0   0.213   1.4912  -1.5613  -0.2409
 OUH  HM3  H  HCH2   0   0.182   1.5488  -0.2834  -1.4408
 OUH  HN2  H  HNH1   0   0.342   2.2780   1.1187   0.6318
 OUH  O1   O  OC    -1  -0.663   4.6499   0.6474   0.7080

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    1.454  0.020  1.454
 OUH  CA   CB   single    1.541  0.020  1.541
 OUH  CA   CM   single    1.524  0.020  1.524
 OUH  CB   CG   single    1.486  0.020  1.486
 OUH  ND1  CG   aromatic  1.369  0.020  1.369
 OUH  ND1  CE1  aromatic  1.349  0.020  1.349
 OUH  N2   CM   single    1.438  0.020  1.438
 OUH  N2   C    single    1.403  0.020  1.403
 OUH  CG   CD2  aromatic  1.369  0.020  1.369
 OUH  CE1  NE2  aromatic  1.307  0.020  1.307
 OUH  C    O    deloc     1.250  0.020  1.250
 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    0.890  0.020  1.040
 OUH  C    O1   deloc     1.251  0.020  1.251

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   105.86  3.000
 OUH  H    N    CA   110.17  3.000
 OUH  H1   N    CA   109.56  3.000
 OUH  HA   CA   CM   107.84  3.000
 OUH  HA   CA   CB   108.27  3.000
 OUH  CM   CA   CB   109.56  3.000
 OUH  HA   CA   N    107.17  3.000
 OUH  CM   CA   N    109.59  3.000
 OUH  CB   CA   N    114.20  3.000
 OUH  O1   C    N2   116.13  3.000
 OUH  O1   C    O    126.90  3.000
 OUH  N2   C    O    116.95  3.000
 OUH  HB3  CB   HB2  106.55  3.000
 OUH  HB3  CB   CG   110.16  3.000
 OUH  HB2  CB   CG   108.38  3.000
 OUH  HB3  CB   CA   109.25  3.000
 OUH  HB2  CB   CA   109.12  3.000
 OUH  CG   CB   CA   113.17  3.000
 OUH  ND1  CG   CD2  104.33  3.000
 OUH  CD2  CG   CB   132.02  3.000
 OUH  ND1  CG   CB   123.58  3.000
 OUH  HD2  CD2  NE2  122.04  3.000
 OUH  HD2  CD2  CG   127.09  3.000
 OUH  NE2  CD2  CG   110.87  3.000
 OUH  HD1  ND1  CE1  125.81  3.000
 OUH  HD1  ND1  CG   126.11  3.000
 OUH  CE1  ND1  CG   108.07  3.000
 OUH  HE1  CE1  NE2  126.25  3.000
 OUH  HE1  CE1  ND1  122.26  3.000
 OUH  NE2  CE1  ND1  111.49  3.000
 OUH  CE1  NE2  CD2  105.24  3.000
 OUH  HM3  CM   HM2  106.10  3.000
 OUH  HM3  CM   N2   112.96  3.000
 OUH  HM2  CM   N2   109.89  3.000
 OUH  HM3  CM   CA   108.15  3.000
 OUH  HM2  CM   CA   108.68  3.000
 OUH  N2   CM   CA   110.86  3.000
 OUH  HN2  N2   CM   113.24  3.000
 OUH  HN2  N2   C    114.99  3.000
 OUH  CM   N2   C    120.98  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  Var_01    ND1  CG   CB   CA   -74.28  30.0  2
 OUH  Var_02    C    N2   CM   CA   178.72  30.0  1
 OUH  Var_03    CM   N2   C    O    -18.17  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
 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

