# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 12:07:27 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-oxobutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@@H](O)CC(=O)N(N)CC(C)C
#
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
 A1X  A1X  'ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-oxobutanoate'  ligand  36  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A1X
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
 A1X  OAE   O  O     0  -0.446   3.3170  -1.1190   1.5166
 A1X  CAD   C  C     0   0.557   2.8200  -0.6658   0.5168
 A1X  OAC   O  O2    0  -0.452   3.4147   0.1901  -0.2939
 A1X  CAB   C  CH2   0  -0.180   4.7329   0.6528   0.0493
 A1X  CAA   C  CH3   0  -0.689   5.1690   1.6267  -1.0174
 A1X  CAF   C  CH1   0  -0.070   1.4100  -0.9949   0.0466
 A1X  OAJ   O  OH1   0  -0.650   0.9188  -2.1265   0.7008
 A1X  CAG   C  CH2   0  -0.605   0.5179   0.2299   0.2411
 A1X  CAH   C  C     0   0.588  -0.8390   0.0364  -0.4083
 A1X  OAI   O  O     0  -0.501  -1.0228  -0.8061  -1.2753
 A1X  NAK   N  NT    0  -0.356  -1.8306   0.8650  -0.0140
 A1X  NAL   N  NH2   0  -0.642  -1.5638   1.8446   0.9331
 A1X  CAN   C  CH2   0  -0.278  -3.1467   0.7978  -0.6343
 A1X  CAO   C  CH1   0  -0.241  -4.0917  -0.2385  -0.0240
 A1X  CAP   C  CH3   0  -0.674  -4.2454  -0.0731   1.4832
 A1X  CAM   C  CH3   0  -0.656  -5.4439  -0.1460  -0.7239
 A1X  HAB   H  HCH2  0   0.238   4.7068   1.1315   1.0301
 A1X  HABA  H  HCH2  0   0.239   5.4153  -0.1971   0.1057
 A1X  HAA   H  HCH3  0   0.237   4.4935   2.4795  -1.0827
 A1X  HAAA  H  HCH3  0   0.241   6.1609   2.0046  -0.7713
 A1X  HAAB  H  HCH3  0   0.238   5.2262   1.1509  -1.9962
 A1X  HAF   H  HCH1  0   0.273   1.4578  -1.2417  -1.0169
 A1X  HOAJ  H  HOH1  0   0.446   0.9553  -1.9784   1.6523
 A1X  HAG   H  HCH2  0   0.279   0.4154   0.4591   1.3024
 A1X  HAGA  H  HCH2  0   0.287   0.9773   1.1154  -0.2073
 A1X  HNAL  H  HNH2  0   0.371  -1.7200   2.7585   0.5240
 A1X  HNAA  H  HNH2  0   0.374  -2.2014   1.7446   1.7134
 A1X  HAN   H  HCH2  0   0.239  -3.5866   1.7948  -0.5474
 A1X  HANA  H  HCH2  0   0.247  -3.0278   0.5975  -1.7005
 A1X  HAO   H  HCH1  0   0.228  -3.6740  -1.2309  -0.2209
 A1X  HAP   H  HCH3  0   0.217  -4.6187   0.9220   1.7383
 A1X  HAPA  H  HCH3  0   0.238  -4.9576  -0.7990   1.8785
 A1X  HAPB  H  HCH3  0   0.228  -3.3045  -0.2324   2.0132
 A1X  HAM   H  HCH3  0   0.228  -5.3500  -0.2937  -1.8012
 A1X  HAMA  H  HCH3  0   0.232  -6.1330  -0.9020  -0.3453
 A1X  HAMB  H  HCH3  0   0.216  -5.9039   0.8314  -0.5596

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
 A1X  OAE  CAD   double  1.205  0.020  1.205
 A1X  CAD  OAC   single  1.320  0.020  1.320
 A1X  CAD  CAF   single  1.522  0.020  1.522
 A1X  OAC  CAB   single  1.439  0.020  1.439
 A1X  CAB  CAA   single  1.509  0.020  1.509
 A1X  CAF  OAJ   single  1.396  0.020  1.396
 A1X  CAF  CAG   single  1.528  0.020  1.528
 A1X  CAG  CAH   single  1.517  0.020  1.517
 A1X  CAH  OAI   double  1.223  0.020  1.223
 A1X  CAH  NAK   single  1.351  0.020  1.351
 A1X  NAK  NAL   single  1.388  0.020  1.388
 A1X  NAK  CAN   single  1.456  0.020  1.456
 A1X  CAN  CAO   single  1.530  0.020  1.530
 A1X  CAO  CAP   single  1.524  0.020  1.524
 A1X  CAO  CAM   single  1.525  0.020  1.525
 A1X  CAB  HAB   single  0.970  0.020  1.090
 A1X  CAB  HABA  single  0.970  0.020  1.090
 A1X  CAA  HAA   single  0.970  0.020  1.090
 A1X  CAA  HAAA  single  0.970  0.020  1.090
 A1X  CAA  HAAB  single  0.970  0.020  1.090
 A1X  CAF  HAF   single  0.970  0.020  1.090
 A1X  OAJ  HOAJ  single  0.850  0.020  0.980
 A1X  CAG  HAG   single  0.970  0.020  1.090
 A1X  CAG  HAGA  single  0.970  0.020  1.090
 A1X  NAL  HNAL  single  0.890  0.020  1.040
 A1X  NAL  HNAA  single  0.890  0.020  1.040
 A1X  CAN  HAN   single  0.970  0.020  1.090
 A1X  CAN  HANA  single  0.970  0.020  1.090
 A1X  CAO  HAO   single  0.970  0.020  1.090
 A1X  CAP  HAP   single  0.970  0.020  1.090
 A1X  CAP  HAPA  single  0.970  0.020  1.090
 A1X  CAP  HAPB  single  0.970  0.020  1.090
 A1X  CAM  HAM   single  0.970  0.020  1.090
 A1X  CAM  HAMA  single  0.970  0.020  1.090
 A1X  CAM  HAMB  single  0.970  0.020  1.090

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
 A1X  CAF   CAD  OAC   111.57  3.000
 A1X  CAF   CAD  OAE   123.85  3.000
 A1X  OAC   CAD  OAE   124.57  3.000
 A1X  CAB   OAC  CAD   118.34  3.000
 A1X  HABA  CAB  HAB   108.05  3.000
 A1X  HABA  CAB  CAA   111.01  3.000
 A1X  HAB   CAB  CAA   111.04  3.000
 A1X  HABA  CAB  OAC   109.56  3.000
 A1X  HAB   CAB  OAC   109.48  3.000
 A1X  CAA   CAB  OAC   107.69  3.000
 A1X  HAAB  CAA  HAAA  107.84  3.000
 A1X  HAAB  CAA  HAA   108.68  3.000
 A1X  HAAA  CAA  HAA   107.84  3.000
 A1X  HAAB  CAA  CAB   111.61  3.000
 A1X  HAAA  CAA  CAB   109.11  3.000
 A1X  HAA   CAA  CAB   111.61  3.000
 A1X  HAF   CAF  CAG   109.30  3.000
 A1X  HAF   CAF  OAJ   106.76  3.000
 A1X  CAG   CAF  OAJ   112.62  3.000
 A1X  HAF   CAF  CAD   108.00  3.000
 A1X  CAG   CAF  CAD   109.16  3.000
 A1X  OAJ   CAF  CAD   110.87  3.000
 A1X  HOAJ  OAJ  CAF   108.95  3.000
 A1X  HAGA  CAG  HAG   105.56  3.000
 A1X  HAGA  CAG  CAH   107.67  3.000
 A1X  HAG   CAG  CAH   111.07  3.000
 A1X  HAGA  CAG  CAF   110.58  3.000
 A1X  HAG   CAG  CAF   110.32  3.000
 A1X  CAH   CAG  CAF   111.45  3.000
 A1X  NAK   CAH  OAI   121.28  3.000
 A1X  NAK   CAH  CAG   116.96  3.000
 A1X  OAI   CAH  CAG   121.73  3.000
 A1X  CAN   NAK  NAL   119.78  3.000
 A1X  CAN   NAK  CAH   120.70  3.000
 A1X  NAL   NAK  CAH   119.39  3.000
 A1X  HNAA  NAL  HNAL  107.64  3.000
 A1X  HNAA  NAL  NAK   109.57  3.000
 A1X  HNAL  NAL  NAK   109.35  3.000
 A1X  HANA  CAN  HAN   106.79  3.000
 A1X  HANA  CAN  CAO   109.44  3.000
 A1X  HAN   CAN  CAO   109.73  3.000
 A1X  HANA  CAN  NAK   109.03  3.000
 A1X  HAN   CAN  NAK   106.72  3.000
 A1X  CAO   CAN  NAK   114.81  3.000
 A1X  HAO   CAO  CAM   108.10  3.000
 A1X  HAO   CAO  CAP   108.35  3.000
 A1X  CAM   CAO  CAP   110.96  3.000
 A1X  HAO   CAO  CAN   107.87  3.000
 A1X  CAM   CAO  CAN   108.88  3.000
 A1X  CAP   CAO  CAN   112.54  3.000
 A1X  HAPB  CAP  HAPA  106.84  3.000
 A1X  HAPB  CAP  HAP   108.30  3.000
 A1X  HAPA  CAP  HAP   107.35  3.000
 A1X  HAPB  CAP  CAO   112.17  3.000
 A1X  HAPA  CAP  CAO   110.60  3.000
 A1X  HAP   CAP  CAO   111.35  3.000
 A1X  HAMB  CAM  HAMA  107.57  3.000
 A1X  HAMB  CAM  HAM   107.80  3.000
 A1X  HAMA  CAM  HAM   107.65  3.000
 A1X  HAMB  CAM  CAO   111.01  3.000
 A1X  HAMA  CAM  CAO   111.02  3.000
 A1X  HAM   CAM  CAO   111.62  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
 A1X  CONST_01  NAL   NAK  CAH  CAG     0.00   0.0  0
 A1X  CONST_02  CAN   NAK  CAH  CAG   180.00   0.0  0
 A1X  CONST_03  NAL   NAK  CAH  OAI   180.00   0.0  0
 A1X  CONST_04  CAN   NAK  CAH  OAI     0.00   0.0  0
 A1X  Var_01    CAA   CAB  OAC  CAD  -179.09  30.0  3
 A1X  Var_02    CAF   CAD  OAC  CAB   177.02  30.0  1
 A1X  Var_03    OAI   CAH  CAG  CAF   -19.29  30.0  3
 A1X  Var_04    CAO   CAN  NAK  CAH    85.59  30.0  3
 A1X  Var_05    CAP   CAO  CAN  NAK    53.74  30.0  3
 A1X  Var_06    HAA   CAA  CAB  OAC    60.03  30.0  3
 A1X  Var_07    HNAL  NAL  NAK  CAH   117.99  30.0  2
 A1X  Var_08    HAP   CAP  CAO  CAN    58.28  30.0  3
 A1X  Var_09    HAM   CAM  CAO  CAN    57.36  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
 A1X  chir_01  CAF  CAD  OAJ  CAG  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
 A1X  plan-1  CAG  0.020
 A1X  plan-1  CAH  0.020
 A1X  plan-1  OAI  0.020
 A1X  plan-1  NAK  0.020
 A1X  plan-1  NAL  0.020
 A1X  plan-1  CAN  0.020
 A1X  plan-2  OAE  0.020
 A1X  plan-2  CAD  0.020
 A1X  plan-2  OAC  0.020
 A1X  plan-2  CAF  0.020

