# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 19:38:29 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (1S,2S)-3-amino-1-(2-amino-1H-imidazol-5-yl)-2-chloropropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](Cl)[C@@H](O)c1[nH]c(N)nc1
#
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
 GIR  GIR  (1S,2S)-3-amino-1-(2-amino-1H-imidazol-5-yl)-2-chloropropan-1-ol  ligand  23  12  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GIR
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
 GIR  N1    N   NH2   0  -0.799  -0.6813  -1.4445   1.6171
 GIR  C2    C   CH2   0  -0.290  -0.8264  -0.5103   0.5134
 GIR  C3    C   CH1   0  -0.301  -1.6098  -1.1002  -0.6435
 GIR  CL1   CL  CL    0  -0.172  -3.3691  -1.1770  -0.1847
 GIR  C4    C   CH1   0   0.024  -1.1793  -2.4994  -1.0795
 GIR  O5    O   OH1   0  -0.653  -1.8793  -2.7891  -2.2607
 GIR  C6    C   CR5   0   0.236   0.2970  -2.5720  -1.3016
 GIR  N7    N   NR15  0  -0.663   1.1932  -2.7267  -0.2654
 GIR  C8    C   CR15  0  -0.250   1.0603  -2.5545  -2.4275
 GIR  N9    N   N     0  -0.498   2.3921  -2.6914  -2.1117
 GIR  C10   C   CR5   0   0.582   2.4294  -2.7796  -0.8043
 GIR  N11   N   NH2   0  -0.849   3.5663  -2.8468  -0.0354
 GIR  HN11  H   HNH2  0   0.352  -1.5897  -1.6559   2.0132
 GIR  HN12  H   HNH2  0   0.368  -0.1523  -1.0032   2.3582
 GIR  H21   H   HCH2  0   0.246  -1.2939   0.4417   0.7885
 GIR  H22   H   HCH2  0   0.252   0.1679  -0.2606   0.1365
 GIR  H3    H   HCH1  0   0.303  -1.5549  -0.4192  -1.4942
 GIR  H4    H   HCH1  0   0.235  -1.4435  -3.1988  -0.2748
 GIR  HO5   H   HOH1  0   0.456  -1.6885  -3.7003  -2.5061
 GIR  HN7   H   HNR5  0   0.411   0.9259  -2.6605   0.7116
 GIR  H8    H   HCR5  0   0.246   0.7305  -2.4688  -3.4515
 GIR  H111  H   HNH2  0   0.383   4.3780  -3.1197  -0.5678
 GIR  H112  H   HNH2  0   0.385   3.4807  -3.4071   0.7994

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
 GIR  N1   C2    single    1.453  0.020  1.453
 GIR  N1   HN11  single    0.890  0.020  1.040
 GIR  N1   HN12  single    0.890  0.020  1.040
 GIR  C2   C3    single    1.517  0.020  1.517
 GIR  C2   H21   single    0.970  0.020  1.090
 GIR  C2   H22   single    0.970  0.020  1.090
 GIR  C3   CL1   single    1.820  0.020  1.820
 GIR  C3   C4    single    1.527  0.020  1.527
 GIR  C3   H3    single    0.970  0.020  1.090
 GIR  C4   O5    single    1.403  0.020  1.403
 GIR  C4   C6    single    1.495  0.020  1.495
 GIR  C4   H4    single    0.970  0.020  1.090
 GIR  O5   HO5   single    0.850  0.020  0.980
 GIR  C6   N7    aromatic  1.379  0.020  1.379
 GIR  C6   C8    aromatic  1.360  0.020  1.360
 GIR  N7   C10   aromatic  1.350  0.020  1.350
 GIR  N7   HN7   single    0.860  0.020  1.020
 GIR  C8   N9    aromatic  1.376  0.020  1.376
 GIR  C8   H8    single    0.930  0.020  1.080
 GIR  N9   C10   aromatic  1.311  0.020  1.311
 GIR  C10  N11   single    1.374  0.020  1.374
 GIR  N11  H111  single    0.890  0.020  1.040
 GIR  N11  H112  single    0.890  0.020  1.040

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
 GIR  HN12  N1   HN11  105.86  3.000
 GIR  HN12  N1   C2    109.16  3.000
 GIR  HN11  N1   C2    109.97  3.000
 GIR  H22   C2   H21   106.04  3.000
 GIR  H22   C2   C3    107.22  3.000
 GIR  H21   C2   C3    108.00  3.000
 GIR  H22   C2   N1    108.55  3.000
 GIR  H21   C2   N1    114.23  3.000
 GIR  C3    C2   N1    112.39  3.000
 GIR  H3    C3   C4    109.57  3.000
 GIR  H3    C3   CL1   105.76  3.000
 GIR  C4    C3   CL1   107.81  3.000
 GIR  H3    C3   C2    109.03  3.000
 GIR  C4    C3   C2    115.36  3.000
 GIR  CL1   C3   C2    108.87  3.000
 GIR  H4    C4   C6    108.39  3.000
 GIR  H4    C4   O5    111.42  3.000
 GIR  C6    C4   O5    110.95  3.000
 GIR  H4    C4   C3    107.84  3.000
 GIR  C6    C4   C3    111.42  3.000
 GIR  O5    C4   C3    106.78  3.000
 GIR  HO5   O5   C4    108.12  3.000
 GIR  C8    C6   N7    104.99  3.000
 GIR  C8    C6   C4    132.58  3.000
 GIR  N7    C6   C4    122.40  3.000
 GIR  HN7   N7   C10   128.91  3.000
 GIR  HN7   N7   C6    123.01  3.000
 GIR  C10   N7   C6    107.44  3.000
 GIR  H8    C8   N9    121.44  3.000
 GIR  H8    C8   C6    127.94  3.000
 GIR  N9    C8   C6    110.61  3.000
 GIR  C10   N9   C8    105.26  3.000
 GIR  N11   C10  N9    125.79  3.000
 GIR  N11   C10  N7    122.43  3.000
 GIR  N9    C10  N7    111.69  3.000
 GIR  H112  N11  H111  110.78  3.000
 GIR  H112  N11  C10   114.83  3.000
 GIR  H111  N11  C10   112.57  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
 GIR  CONST_01  N9    C10  N7   C6    0.00   0.0  0
 GIR  CONST_02  C10   N9   C8   C6    0.00   0.0  0
 GIR  CONST_03  N9    C8   C6   N7    0.00   0.0  0
 GIR  CONST_04  C8    N9   C10  N7    0.00   0.0  0
 GIR  CONST_05  C10   N7   C6   C8    0.00   0.0  0
 GIR  CONST_06  C10   N7   C6   C4  180.00   0.0  0
 GIR  CONST_07  N9    C8   C6   C4  180.00   0.0  0
 GIR  CONST_08  N11   C10  N7   C6  180.00   0.0  0
 GIR  CONST_09  N11   C10  N9   C8  180.00   0.0  0
 GIR  CONST_10  H8    C8   C6   N7  180.00   0.0  0
 GIR  CONST_11  HN7   N7   C6   C8  180.00   0.0  0
 GIR  CONST_12  H111  N11  C10  N7  180.00   0.0  0
 GIR  Var_01    HN11  N1   C2   C3  -64.36  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
 GIR  chir_01  C3  C2  CL1  C4  positiv
 GIR  chir_02  C4  O5  C6   C3  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
 GIR  plan-1  C4    0.020
 GIR  plan-1  C6    0.020
 GIR  plan-1  N7    0.020
 GIR  plan-1  C8    0.020
 GIR  plan-1  N9    0.020
 GIR  plan-1  C10   0.020
 GIR  plan-1  N11   0.020
 GIR  plan-1  HN7   0.020
 GIR  plan-1  H8    0.020
 GIR  plan-2  C10   0.020
 GIR  plan-2  N11   0.020
 GIR  plan-2  H111  0.020
 GIR  plan-2  H112  0.020

