# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 20:37:04 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)CONC(=O)C(O)=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
 O45  O45  '2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid'  ligand  20  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O45
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
 O45  C01   C  C2    0  -0.569  -3.3977   1.3181   0.3678
 O45  C02   C  C     0   0.052  -3.1417   0.0634   0.0087
 O45  C03   C  CH3   0  -0.713  -4.1978  -0.8653  -0.5116
 O45  C04   C  CH2   0  -0.155  -1.7861  -0.5670   0.0807
 O45  C07   C  C     0   0.420   1.2977   0.1325  -0.2292
 O45  C09   C  C     0   0.470   2.6691  -0.4740   0.0921
 O45  N06   N  NH1   0  -0.340   0.3912  -0.1955   0.6963
 O45  O05   O  O2    0  -0.380  -0.8458   0.3501   0.6321
 O45  O08   O  O     0  -0.433   1.0994   0.8095  -1.2135
 O45  O10   O  O     0  -0.412   2.8759  -1.1553   1.0613
 O45  O11   O  OH1   0  -0.564   3.5481  -0.1425  -0.8210
 O45  H011  H  H     0   0.236  -4.4026   1.7144   0.2937
 O45  H012  H  H     0   0.242  -2.6404   1.9918   0.7439
 O45  H031  H  HCH3  0   0.244  -4.3148  -1.7329   0.1418
 O45  H032  H  HCH3  0   0.250  -5.1622  -0.3664  -0.5878
 O45  H033  H  HCH3  0   0.243  -3.9346  -1.2491  -1.5000
 O45  H041  H  HCH2  0   0.242  -1.8349  -1.4717   0.6992
 O45  H042  H  HCH2  0   0.242  -1.4702  -0.8780  -0.9222
 O45  H061  H  HNH1  0   0.430   0.6140  -0.7035   1.5427
 O45  H1    H  HOH1  0   0.497   4.4141  -0.5272  -0.6126

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
 O45  C03  C02   single  1.500  0.020  1.500
 O45  C02  C04   single  1.497  0.020  1.497
 O45  C02  C01   double  1.330  0.020  1.330
 O45  O08  C07   double  1.211  0.020  1.211
 O45  O05  C04   single  1.425  0.020  1.425
 O45  O05  N06   single  1.353  0.020  1.353
 O45  C07  N06   single  1.336  0.020  1.336
 O45  C07  C09   single  1.534  0.020  1.534
 O45  O10  C09   double  1.203  0.020  1.203
 O45  C09  O11   single  1.310  0.020  1.310
 O45  C01  H011  single  0.930  0.020  1.080
 O45  C01  H012  single  0.930  0.020  1.080
 O45  C03  H031  single  0.970  0.020  1.090
 O45  C03  H032  single  0.970  0.020  1.090
 O45  C03  H033  single  0.970  0.020  1.090
 O45  C04  H041  single  0.970  0.020  1.090
 O45  C04  H042  single  0.970  0.020  1.090
 O45  N06  H061  single  0.860  0.020  1.020
 O45  O11  H1    single  0.850  0.020  0.980

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
 O45  H012  C01  H011  116.47  3.000
 O45  H012  C01  C02   123.17  3.000
 O45  H011  C01  C02   120.36  3.000
 O45  C04   C02  C03   113.19  3.000
 O45  C04   C02  C01   123.96  3.000
 O45  C03   C02  C01   122.85  3.000
 O45  H033  C03  H032  108.13  3.000
 O45  H033  C03  H031  106.73  3.000
 O45  H032  C03  H031  108.12  3.000
 O45  H033  C03  C02   111.21  3.000
 O45  H032  C03  C02   111.37  3.000
 O45  H031  C03  C02   111.08  3.000
 O45  H042  C04  H041  107.13  3.000
 O45  H042  C04  O05   110.27  3.000
 O45  H041  C04  O05   110.00  3.000
 O45  H042  C04  C02   109.66  3.000
 O45  H041  C04  C02   109.52  3.000
 O45  O05   C04  C02   110.20  3.000
 O45  O08   C07  N06   126.09  3.000
 O45  N06   C07  C09   111.38  3.000
 O45  O08   C07  C09   122.53  3.000
 O45  O11   C09  O10   126.13  3.000
 O45  O11   C09  C07   110.73  3.000
 O45  O10   C09  C07   123.14  3.000
 O45  H061  N06  O05   116.31  3.000
 O45  H061  N06  C07   123.58  3.000
 O45  O05   N06  C07   119.22  3.000
 O45  N06   O05  C04   111.23  3.000
 O45  H1    O11  C09   110.41  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
 O45  CONST_01  O05   N06  C07  C09   180.00   0.0  0
 O45  CONST_02  O08   C07  N06  O05     0.00   0.0  0
 O45  CONST_03  H061  N06  C07  C09     0.00   0.0  0
 O45  CONST_04  H1    O11  C09  C07   180.00   0.0  0
 O45  Var_01    O05   C04  C02  C01     2.28  30.0  3
 O45  Var_02    C07   N06  O05  C04   101.41  30.0  3
 O45  Var_03    O10   C09  C07  N06    -0.00  30.0  2
 O45  Var_04    H011  C01  C02  C03     0.07   0.0  2
 O45  Var_05    H031  C03  C02  C01  -118.33  30.0  3

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
 O45  plan-1  C07   0.020
 O45  plan-1  C09   0.020
 O45  plan-1  N06   0.020
 O45  plan-1  O05   0.020
 O45  plan-1  O08   0.020
 O45  plan-1  H061  0.020
 O45  plan-2  C07   0.020
 O45  plan-2  C09   0.020
 O45  plan-2  O10   0.020
 O45  plan-2  O11   0.020
 O45  plan-2  H1    0.020
 O45  plan-3  C01   0.020
 O45  plan-3  C02   0.020
 O45  plan-3  C03   0.020
 O45  plan-3  C04   0.020
 O45  plan-3  H011  0.020
 O45  plan-3  H012  0.020

