# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:21:29 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: N-[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN
#
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
 JGM  JGM  'N-[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (non-preferred name)'  ligand  32  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JGM
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
 JGM  C10   C  CR6   0   0.340  -3.9610  -0.3257   0.0693
 JGM  C01   C  CH3   0  -0.783   1.2042   3.5572  -0.0902
 JGM  O03   O  O     0  -0.496   2.1915   1.9148   1.3667
 JGM  N04   N  NH1   0  -0.619   0.8916   1.1798  -0.3098
 JGM  C05   C  CH1   0  -0.179   1.1185  -0.2078  -0.0144
 JGM  C06   C  CH2   0  -0.559   0.1824  -1.0844  -0.8586
 JGM  C07   C  CR6   0   0.129  -1.2684  -0.8336  -0.5522
 JGM  C08   C  CR16  0  -0.314  -2.0749  -0.0829  -1.4027
 JGM  C09   C  CR16  0  -0.323  -3.4046   0.1740  -1.1043
 JGM  C11   C  CR16  0  -0.368  -3.1705  -1.0850   0.9296
 JGM  C12   C  CR16  0  -0.288  -1.8433  -1.3302   0.6145
 JGM  O13   O  OH1   0  -0.633  -5.2575  -0.0527   0.3213
 JGM  C14   C  C     0   0.540   2.5706  -0.5937  -0.3083
 JGM  O15   O  O     0  -0.476   3.1753  -0.1338  -1.2584
 JGM  N16   N  NH1   0  -0.516   3.0569  -1.5099   0.5440
 JGM  N17   N  NH2   0  -0.637   4.3207  -2.0476   0.3797
 JGM  H011  H  HCH3  0   0.262   1.6898   4.2892   0.5494
 JGM  H012  H  HCH3  0   0.266   1.5664   3.6889  -1.1108
 JGM  H013  H  HCH3  0   0.265   0.1316   3.7544  -0.0985
 JGM  H041  H  HNH1  0   0.402   0.4118   1.4192  -1.1629
 JGM  H051  H  HCH1  0   0.275   0.8981  -0.3855   1.0429
 JGM  H062  H  HCH2  0   0.270   0.3826  -0.9077  -1.9188
 JGM  H061  H  HCH2  0   0.277   0.4298  -2.1304  -0.6649
 JGM  H081  H  HCR6  0   0.251  -1.6670   0.3065  -2.3287
 JGM  H091  H  HCR6  0   0.263  -4.0125   0.7602  -1.7822
 JGM  H111  H  HCR6  0   0.270  -3.5898  -1.4906   1.8434
 JGM  H121  H  HCR6  0   0.252  -1.2480  -1.9275   1.2960
 JGM  H131  H  HOH1  0   0.474  -5.5292  -0.4498   1.1561
 JGM  H161  H  HNH1  0   0.401   2.4984  -1.8008   1.3344
 JGM  H171  H  HNH2  0   0.372   4.8803  -1.8301   1.1941
 JGM  H172  H  HNH2  0   0.373   4.2450  -3.0550   0.3230
 JGM  C02   C  C     0   0.513   1.4875   2.1593   0.3975

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
 JGM  O13  C10   single    1.349  0.020  1.349
 JGM  C10  C11   aromatic  1.393  0.020  1.393
 JGM  C10  C09   aromatic  1.392  0.020  1.392
 JGM  C11  C12   aromatic  1.386  0.020  1.386
 JGM  C09  C08   aromatic  1.387  0.020  1.387
 JGM  C12  C07   aromatic  1.392  0.020  1.392
 JGM  C08  C07   aromatic  1.392  0.020  1.392
 JGM  C07  C06   single    1.504  0.020  1.504
 JGM  C01  C02   single    1.507  0.020  1.507
 JGM  N04  C02   single    1.347  0.020  1.347
 JGM  N04  C05   single    1.437  0.020  1.437
 JGM  C02  O03   double    1.223  0.020  1.223
 JGM  C06  C05   single    1.535  0.020  1.535
 JGM  C05  C14   single    1.531  0.020  1.531
 JGM  C14  O15   double    1.216  0.020  1.216
 JGM  C14  N16   single    1.342  0.020  1.342
 JGM  N16  N17   single    1.383  0.020  1.383
 JGM  C01  H011  single    0.970  0.020  1.090
 JGM  C01  H012  single    0.970  0.020  1.090
 JGM  C01  H013  single    0.970  0.020  1.090
 JGM  N04  H041  single    0.860  0.020  1.020
 JGM  C05  H051  single    0.970  0.020  1.090
 JGM  C06  H062  single    0.970  0.020  1.090
 JGM  C06  H061  single    0.970  0.020  1.090
 JGM  C08  H081  single    0.930  0.020  1.080
 JGM  C09  H091  single    0.930  0.020  1.080
 JGM  C11  H111  single    0.930  0.020  1.080
 JGM  C12  H121  single    0.930  0.020  1.080
 JGM  O13  H131  single    0.850  0.020  0.980
 JGM  N16  H161  single    0.860  0.020  1.020
 JGM  N17  H171  single    0.890  0.020  1.040
 JGM  N17  H172  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
 JGM  O13   C10  C11   122.71  3.000
 JGM  C11   C10  C09   119.31  3.000
 JGM  O13   C10  C09   117.99  3.000
 JGM  H013  C01  H012  107.32  3.000
 JGM  H013  C01  H011  108.79  3.000
 JGM  H012  C01  H011  108.72  3.000
 JGM  H013  C01  C02   110.80  3.000
 JGM  H012  C01  C02   110.62  3.000
 JGM  H011  C01  C02   110.50  3.000
 JGM  H041  N04  C05   118.60  3.000
 JGM  H041  N04  C02   118.85  3.000
 JGM  C05   N04  C02   121.63  3.000
 JGM  H051  C05  C14   109.60  3.000
 JGM  H051  C05  C06   108.40  3.000
 JGM  C14   C05  C06   109.20  3.000
 JGM  H051  C05  N04   108.88  3.000
 JGM  C14   C05  N04   110.72  3.000
 JGM  C06   C05  N04   110.00  3.000
 JGM  H061  C06  H062  106.57  3.000
 JGM  H061  C06  C07   110.01  3.000
 JGM  H062  C06  C07   110.33  3.000
 JGM  H061  C06  C05   108.13  3.000
 JGM  H062  C06  C05   109.22  3.000
 JGM  C07   C06  C05   112.39  3.000
 JGM  C12   C07  C08   117.72  3.000
 JGM  C08   C07  C06   121.63  3.000
 JGM  C12   C07  C06   120.64  3.000
 JGM  H081  C08  C09   118.56  3.000
 JGM  H081  C08  C07   119.84  3.000
 JGM  C09   C08  C07   121.60  3.000
 JGM  H091  C09  C08   120.26  3.000
 JGM  H091  C09  C10   119.86  3.000
 JGM  C08   C09  C10   119.89  3.000
 JGM  H111  C11  C12   119.72  3.000
 JGM  H111  C11  C10   120.32  3.000
 JGM  C12   C11  C10   119.96  3.000
 JGM  H121  C12  C11   118.71  3.000
 JGM  H121  C12  C07   119.77  3.000
 JGM  C11   C12  C07   121.52  3.000
 JGM  H131  O13  C10   110.46  3.000
 JGM  N16   C14  O15   125.02  3.000
 JGM  N16   C14  C05   113.18  3.000
 JGM  O15   C14  C05   121.74  3.000
 JGM  H161  N16  N17   119.07  3.000
 JGM  H161  N16  C14   119.53  3.000
 JGM  N17   N16  C14   121.39  3.000
 JGM  H172  N17  H171  107.49  3.000
 JGM  H172  N17  N16   108.99  3.000
 JGM  H171  N17  N16   109.04  3.000
 JGM  N04   C02  O03   121.70  3.000
 JGM  O03   C02  C01   123.38  3.000
 JGM  N04   C02  C01   114.91  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
 JGM  CONST_01  C07   C12  C11  C10    0.00   0.0  0
 JGM  CONST_02  C07   C08  C09  C10    0.00   0.0  0
 JGM  CONST_03  C11   C10  C09  C08    0.00   0.0  0
 JGM  CONST_04  C11   C12  C07  C08    0.00   0.0  0
 JGM  CONST_05  C12   C11  C10  C09    0.00   0.0  0
 JGM  CONST_06  C12   C07  C08  C09    0.00   0.0  0
 JGM  CONST_07  C11   C12  C07  C06  180.00   0.0  0
 JGM  CONST_08  C09   C08  C07  C06  180.00   0.0  0
 JGM  CONST_09  O13   C10  C09  C08  180.00   0.0  0
 JGM  CONST_10  O13   C10  C11  C12  180.00   0.0  0
 JGM  CONST_11  H121  C12  C11  C10  180.00   0.0  0
 JGM  CONST_12  H081  C08  C09  C10  180.00   0.0  0
 JGM  CONST_13  H111  C11  C12  C07  180.00   0.0  0
 JGM  CONST_14  H091  C09  C08  C07  180.00   0.0  0
 JGM  CONST_15  C05   N04  C02  C01  180.00   0.0  0
 JGM  CONST_16  C05   N04  C02  O03    0.00   0.0  0
 JGM  CONST_17  N17   N16  C14  C05  180.00   0.0  0
 JGM  CONST_18  N17   N16  C14  O15    0.00   0.0  0
 JGM  CONST_19  H041  N04  C02  C01    0.00   0.0  0
 JGM  CONST_20  H161  N16  C14  C05    0.00   0.0  0
 JGM  Var_01    C12   C07  C06  C05  -75.48  30.0  2
 JGM  Var_02    H011  C01  C02  O03   -1.30  30.0  3
 JGM  Var_03    H171  N17  N16  C14  119.28  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
 JGM  chir_01  C05  N04  C06  C14  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
 JGM  plan-1  C10   0.020
 JGM  plan-1  C06   0.020
 JGM  plan-1  C07   0.020
 JGM  plan-1  C08   0.020
 JGM  plan-1  C09   0.020
 JGM  plan-1  C11   0.020
 JGM  plan-1  C12   0.020
 JGM  plan-1  O13   0.020
 JGM  plan-1  H081  0.020
 JGM  plan-1  H091  0.020
 JGM  plan-1  H111  0.020
 JGM  plan-1  H121  0.020
 JGM  plan-2  C05   0.020
 JGM  plan-2  C14   0.020
 JGM  plan-2  O15   0.020
 JGM  plan-2  N16   0.020
 JGM  plan-2  N17   0.020
 JGM  plan-2  H161  0.020
 JGM  plan-3  C01   0.020
 JGM  plan-3  O03   0.020
 JGM  plan-3  N04   0.020
 JGM  plan-3  C05   0.020
 JGM  plan-3  H041  0.020
 JGM  plan-3  C02   0.020

