# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 00:41:06 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: (4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccnc(c1)C2=N[C@@H](CS2)C(O)=O)C(N)=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
 C0F  C0F  '(4~{R})-2-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]pyridin-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid'  ligand  33  20  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C0F
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
 C0F  C10   C  CR16   0  -0.380   1.9979   2.1822  -0.8622
 C0F  C13   C  CH2    0  -0.594  -4.1854   0.4709   0.8011
 C0F  C02   C  C      0   0.525   4.8403  -1.4834   0.1344
 C0F  C03   C  CH1    0  -0.214   3.6829  -0.5349   0.4236
 C0F  C04   C  CH2    0  -0.534   3.0854  -0.0950  -0.9333
 C0F  C05   C  CR6    0   0.225   1.9006   0.8000  -0.7389
 C0F  C06   C  CR16   0  -0.353   0.6627   0.2765  -0.3839
 C0F  C07   C  CR6    0   0.259  -0.4034   1.1412  -0.1769
 C0F  C09   C  CR16   0  -0.061   0.8733   2.9635  -0.6395
 C0F  C11   C  CR5    0   0.009  -1.7318   0.6319   0.2028
 C0F  C14   C  CR15   0  -0.226  -3.3584  -0.8464   0.7712
 C0F  C16   C  C      0   0.411  -4.0019  -1.9218  -0.1482
 C0F  N08   N  N      0  -0.432  -0.3053   2.4608  -0.3040
 C0F  N15   N  N      0  -0.341  -1.9843  -0.5805   0.4293
 C0F  N52   N  NH2    0  -0.785   4.1694   0.5375   1.2629
 C0F  O17   O  O      0  -0.591  -3.2483  -2.5829  -0.8775
 C0F  S12   S  S2     0   0.035  -3.0380   1.8133   0.3582
 C0F  H101  H  HCR6   0   0.272   2.9318   2.6511  -1.1438
 C0F  H131  H  HCH2   0   0.278  -5.0084   0.4535   0.0905
 C0F  H132  H  HCH2   0   0.276  -4.5976   0.6704   1.7882
 C0F  H031  H  HCH1   0   0.267   2.9067  -1.0707   0.9778
 C0F  H041  H  HCH2   0   0.266   3.8550   0.4231  -1.5099
 C0F  H042  H  HCH2   0   0.268   2.7854  -0.9786  -1.5027
 C0F  H061  H  HCR6   0   0.268   0.5182  -0.7908  -0.2739
 C0F  H091  H  HCR6   0   0.268   0.9310   4.0414  -0.7383
 C0F  H141  H  HCR5   0   0.263  -3.3616  -1.2795   1.7789
 C0F  H011  H  HNH2   0   0.403   5.2530  -3.4825   0.0333
 C0F  H012  H  HNH2   0   0.410   3.6661  -3.1102   0.5804
 C0F  H5    H  HNH2   0   0.346   4.8902   1.0586   0.7782
 C0F  H6    H  HNH2   0   0.356   3.4236   1.1917   1.4648
 C0F  O18   O  OC    -1  -0.605  -5.2369  -2.0299  -0.0290
 C0F  N01   N  NH2    0  -0.797   4.5608  -2.7855   0.2574
 C0F  O59   O  O      0  -0.492   5.9289  -1.0560  -0.2223

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
 C0F  O17  C16   deloc     1.240  0.020  1.240
 C0F  C13  C14   single    1.556  0.020  1.556
 C0F  C13  S12   single    1.821  0.020  1.821
 C0F  C14  C16   single    1.554  0.020  1.554
 C0F  C14  N15   single    1.441  0.020  1.441
 C0F  S12  C11   single    1.768  0.020  1.768
 C0F  N15  C11   double    1.259  0.020  1.259
 C0F  C11  C07   single    1.473  0.020  1.473
 C0F  N08  C07   aromatic  1.329  0.020  1.329
 C0F  N08  C09   aromatic  1.324  0.020  1.324
 C0F  C07  C06   aromatic  1.388  0.020  1.388
 C0F  C09  C10   aromatic  1.387  0.020  1.387
 C0F  C06  C05   aromatic  1.390  0.020  1.390
 C0F  C10  C05   aromatic  1.391  0.020  1.391
 C0F  C05  C04   single    1.498  0.020  1.498
 C0F  C04  C03   single    1.546  0.020  1.546
 C0F  N52  C03   single    1.446  0.020  1.446
 C0F  C03  C02   single    1.524  0.020  1.524
 C0F  C02  O59   double    1.223  0.020  1.223
 C0F  C02  N01   single    1.337  0.020  1.337
 C0F  C10  H101  single    0.930  0.020  1.080
 C0F  C13  H131  single    0.970  0.020  1.090
 C0F  C13  H132  single    0.970  0.020  1.090
 C0F  C03  H031  single    0.970  0.020  1.090
 C0F  C04  H041  single    0.970  0.020  1.090
 C0F  C04  H042  single    0.970  0.020  1.090
 C0F  C06  H061  single    0.930  0.020  1.080
 C0F  C09  H091  single    0.930  0.020  1.080
 C0F  C14  H141  single    0.970  0.020  1.090
 C0F  N01  H011  single    0.860  0.020  1.020
 C0F  N01  H012  single    0.860  0.020  1.020
 C0F  N52  H5    single    0.890  0.020  1.040
 C0F  N52  H6    single    0.890  0.020  1.040
 C0F  C16  O18   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
 C0F  H101  C10  C09   119.82  3.000
 C0F  H101  C10  C05   120.92  3.000
 C0F  C09   C10  C05   119.25  3.000
 C0F  H132  C13  H131  108.00  3.000
 C0F  H132  C13  S12   108.92  3.000
 C0F  H131  C13  S12   109.26  3.000
 C0F  H132  C13  C14   111.97  3.000
 C0F  H131  C13  C14   112.10  3.000
 C0F  S12   C13  C14   106.54  3.000
 C0F  O59   C02  N01   123.59  3.000
 C0F  N01   C02  C03   115.45  3.000
 C0F  O59   C02  C03   120.93  3.000
 C0F  H031  C03  N52   107.94  3.000
 C0F  H031  C03  C04   108.04  3.000
 C0F  N52   C03  C04   115.36  3.000
 C0F  H031  C03  C02   109.28  3.000
 C0F  N52   C03  C02   108.43  3.000
 C0F  C04   C03  C02   107.69  3.000
 C0F  H042  C04  H041  107.56  3.000
 C0F  H042  C04  C05   109.48  3.000
 C0F  H041  C04  C05   110.03  3.000
 C0F  H042  C04  C03   109.46  3.000
 C0F  H041  C04  C03   109.02  3.000
 C0F  C05   C04  C03   111.21  3.000
 C0F  C06   C05  C04   120.84  3.000
 C0F  C04   C05  C10   121.80  3.000
 C0F  C06   C05  C10   117.33  3.000
 C0F  H061  C06  C07   119.76  3.000
 C0F  H061  C06  C05   121.07  3.000
 C0F  C07   C06  C05   119.17  3.000
 C0F  N08   C07  C11   115.76  3.000
 C0F  N08   C07  C06   123.19  3.000
 C0F  C11   C07  C06   121.05  3.000
 C0F  H091  C09  N08   116.61  3.000
 C0F  H091  C09  C10   120.15  3.000
 C0F  N08   C09  C10   123.24  3.000
 C0F  S12   C11  N15   118.65  3.000
 C0F  N15   C11  C07   124.08  3.000
 C0F  S12   C11  C07   117.26  3.000
 C0F  H141  C14  N15   107.08  3.000
 C0F  H141  C14  C16   105.60  3.000
 C0F  N15   C14  C16   112.47  3.000
 C0F  H141  C14  C13   108.37  3.000
 C0F  N15   C14  C13   110.81  3.000
 C0F  C16   C14  C13   112.16  3.000
 C0F  O18   C16  O17   127.79  3.000
 C0F  O18   C16  C14   114.45  3.000
 C0F  O17   C16  C14   117.73  3.000
 C0F  C09   N08  C07   117.82  3.000
 C0F  C14   N15  C11   114.31  3.000
 C0F  H6    N52  H5    106.69  3.000
 C0F  H6    N52  C03   110.31  3.000
 C0F  H5    N52  C03   110.07  3.000
 C0F  C11   S12  C13    89.68  3.000
 C0F  H012  N01  H011  117.36  3.000
 C0F  H012  N01  C02   122.01  3.000
 C0F  H011  N01  C02   120.63  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
 C0F  CONST_01  C07   N08  C09  C10     0.00   0.0  0
 C0F  CONST_02  C07   C06  C05  C10     0.00   0.0  0
 C0F  CONST_03  N08   C07  C06  C05     0.00   0.0  0
 C0F  CONST_04  N08   C09  C10  C05     0.00   0.0  0
 C0F  CONST_05  C09   N08  C07  C06     0.00   0.0  0
 C0F  CONST_06  C09   C10  C05  C06     0.00   0.0  0
 C0F  CONST_07  C11   C07  C06  C05   180.00   0.0  0
 C0F  CONST_08  C11   C07  N08  C09   180.00   0.0  0
 C0F  CONST_09  C07   C06  C05  C04   180.00   0.0  0
 C0F  CONST_10  C09   C10  C05  C04   180.00   0.0  0
 C0F  CONST_11  H061  C06  C05  C10   180.00   0.0  0
 C0F  CONST_12  H091  C09  C10  C05   180.00   0.0  0
 C0F  CONST_13  H101  C10  C05  C06   180.00   0.0  0
 C0F  CONST_14  H011  N01  C02  C03   180.00   0.0  0
 C0F  CONST_15  H012  N01  C02  C03     0.00   0.0  0
 C0F  Var_01    N15   C11  S12  C13    -0.55  30.0  1
 C0F  Var_02    S12   C11  C07  C06  -176.87  30.0  1
 C0F  Var_03    C14   C13  S12  C11    -0.18  30.0  1
 C0F  Var_04    C03   C04  C05  C10   100.38  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
 C0F  chir_01  C03  C04  N52  C02  positiv
 C0F  chir_02  C14  C13  C16  N15  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
 C0F  plan-1  C10   0.020
 C0F  plan-1  C04   0.020
 C0F  plan-1  C05   0.020
 C0F  plan-1  C06   0.020
 C0F  plan-1  C07   0.020
 C0F  plan-1  C09   0.020
 C0F  plan-1  C11   0.020
 C0F  plan-1  N08   0.020
 C0F  plan-1  H101  0.020
 C0F  plan-1  H061  0.020
 C0F  plan-1  H091  0.020
 C0F  plan-2  C02   0.020
 C0F  plan-2  C03   0.020
 C0F  plan-2  H011  0.020
 C0F  plan-2  H012  0.020
 C0F  plan-2  N01   0.020
 C0F  plan-2  O59   0.020
 C0F  plan-3  C14   0.020
 C0F  plan-3  C16   0.020
 C0F  plan-3  O17   0.020
 C0F  plan-3  O18   0.020

