# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 05:07:39 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: [1-(4-ethoxy-4-oxobutanoyl)hydrazino]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCC(=O)N(N)CC(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
 AA1  AA1  '[1-(4-ethoxy-4-oxobutanoyl)hydrazino]acetic acid'  ligand  28  15  .  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_AA1
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
 AA1  N3    N  NH2    0  -0.652  -2.0800  -2.0136   0.3977
 AA1  C4    C  C      0   0.581  -0.9974   0.1298   0.5360
 AA1  O5    O  O      0  -0.504  -1.0559   1.3424   0.6901
 AA1  N6    N  NT     0  -0.333  -2.0693  -0.6678   0.7526
 AA1  C7    C  CH2    0  -0.434  -3.3784  -0.0787   0.8969
 AA1  C8    C  C      0   0.404  -4.0349   0.2860  -0.4525
 AA1  O9    O  O      0  -0.600  -3.3881   0.0452  -1.4864
 AA1  O10   O  OC    -1  -0.622  -5.1718   0.7890  -0.3642
 AA1  C11   C  CH2    0  -0.602   0.2883  -0.5612   0.1303
 AA1  C12   C  CH2    0  -0.575   1.4680   0.3935   0.1398
 AA1  C15   C  C      0   0.608   2.7441  -0.2677  -0.3083
 AA1  O16   O  O      0  -0.456   2.8131  -1.3155  -0.9025
 AA1  O17   O  O2     0  -0.459   3.8036   0.4625   0.0123
 AA1  C18   C  CH2    0  -0.182   5.1002  -0.0071  -0.3884
 AA1  C19   C  CH3    0  -0.690   6.1309   0.9226   0.2044
 AA1  H3N1  H  HNH2   0   0.362  -1.8594  -2.1249  -0.5847
 AA1  H3N2  H  HNH2   0   0.370  -1.4042  -2.5281   0.9459
 AA1  H7C1  H  HCH2   0   0.248  -4.0090  -0.7949   1.4261
 AA1  H7C2  H  HCH2   0   0.245  -3.3186   0.8106   1.5251
 AA1  H111  H  HCH2   0   0.276   0.1591  -0.9942  -0.8657
 AA1  H112  H  HCH2   0   0.271   0.4865  -1.4054   0.7948
 AA1  H121  H  HCH2   0   0.275   1.6175   0.8249   1.1310
 AA1  H122  H  HCH2   0   0.287   1.2865   1.2391  -0.5300
 AA1  H181  H  HCH2   0   0.235   5.1637  -0.0182  -1.4788
 AA1  H182  H  HCH2   0   0.234   5.2517  -1.0281  -0.0333
 AA1  H191  H  HCH3   0   0.236   5.9947   1.9493  -0.1345
 AA1  H192  H  HCH3   0   0.236   6.1006   0.9095   1.2939
 AA1  H193  H  HCH3   0   0.239   7.1240   0.5992  -0.1056

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
 AA1  N3   N6    single  1.392  0.020  1.392
 AA1  N3   H3N1  single  0.890  0.020  1.040
 AA1  N3   H3N2  single  0.890  0.020  1.040
 AA1  C4   O5    double  1.224  0.020  1.224
 AA1  C4   N6    single  1.354  0.020  1.354
 AA1  C4   C11   single  1.515  0.020  1.515
 AA1  N6   C7    single  1.443  0.020  1.443
 AA1  C7   C8    single  1.544  0.020  1.544
 AA1  C7   H7C1  single  0.970  0.020  1.090
 AA1  C7   H7C2  single  0.970  0.020  1.090
 AA1  C8   O9    deloc   1.243  0.020  1.243
 AA1  C8   O10   deloc   1.246  0.020  1.246
 AA1  C11  C12   single  1.518  0.020  1.518
 AA1  C11  H111  single  0.970  0.020  1.090
 AA1  C11  H112  single  0.970  0.020  1.090
 AA1  C12  C15   single  1.505  0.020  1.505
 AA1  C12  H121  single  0.970  0.020  1.090
 AA1  C12  H122  single  0.970  0.020  1.090
 AA1  C15  O16   double  1.206  0.020  1.206
 AA1  C15  O17   single  1.326  0.020  1.326
 AA1  O17  C18   single  1.436  0.020  1.436
 AA1  C18  C19   single  1.509  0.020  1.509
 AA1  C18  H181  single  0.970  0.020  1.090
 AA1  C18  H182  single  0.970  0.020  1.090
 AA1  C19  H191  single  0.970  0.020  1.090
 AA1  C19  H192  single  0.970  0.020  1.090
 AA1  C19  H193  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
 AA1  H3N2  N3   H3N1  108.93  3.000
 AA1  H3N2  N3   N6    110.41  3.000
 AA1  H3N1  N3   N6    110.61  3.000
 AA1  C11   C4   N6    116.50  3.000
 AA1  C11   C4   O5    121.75  3.000
 AA1  N6    C4   O5    121.73  3.000
 AA1  C7    N6   C4    119.60  3.000
 AA1  C7    N6   N3    114.42  3.000
 AA1  C4    N6   N3    122.34  3.000
 AA1  H7C2  C7   H7C1  106.71  3.000
 AA1  H7C2  C7   C8    109.52  3.000
 AA1  H7C1  C7   C8    109.46  3.000
 AA1  H7C2  C7   N6    109.92  3.000
 AA1  H7C1  C7   N6    107.75  3.000
 AA1  C8    C7   N6    113.25  3.000
 AA1  O10   C8   O9    127.72  3.000
 AA1  O10   C8   C7    114.91  3.000
 AA1  O9    C8   C7    117.38  3.000
 AA1  H112  C11  H111  105.63  3.000
 AA1  H112  C11  C12   109.96  3.000
 AA1  H111  C11  C12   110.28  3.000
 AA1  H112  C11  C4    110.09  3.000
 AA1  H111  C11  C4    108.92  3.000
 AA1  C12   C11  C4    111.78  3.000
 AA1  H122  C12  H121  105.86  3.000
 AA1  H122  C12  C15   107.33  3.000
 AA1  H121  C12  C15   109.14  3.000
 AA1  H122  C12  C11   110.70  3.000
 AA1  H121  C12  C11   111.15  3.000
 AA1  C15   C12  C11   112.38  3.000
 AA1  O17   C15  O16   123.47  3.000
 AA1  O17   C15  C12   111.31  3.000
 AA1  O16   C15  C12   125.21  3.000
 AA1  C18   O17  C15   118.28  3.000
 AA1  H182  C18  H181  107.89  3.000
 AA1  H182  C18  C19   110.71  3.000
 AA1  H181  C18  C19   111.02  3.000
 AA1  H182  C18  O17   109.90  3.000
 AA1  H181  C18  O17   109.53  3.000
 AA1  C19   C18  O17   107.79  3.000
 AA1  H193  C19  H192  107.83  3.000
 AA1  H193  C19  H191  107.76  3.000
 AA1  H192  C19  H191  108.58  3.000
 AA1  H193  C19  C18   109.14  3.000
 AA1  H192  C19  C18   111.49  3.000
 AA1  H191  C19  C18   111.89  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
 AA1  CONST_01  O5    C4   N6   N3    180.00   0.0  0
 AA1  CONST_02  C11   C4   N6   N3      0.00   0.0  0
 AA1  CONST_03  C7    N6   C4   O5      0.00   0.0  0
 AA1  CONST_04  C11   C4   N6   C7    180.00   0.0  0
 AA1  Var_01    C8    C7   N6   N3    -78.91  30.0  3
 AA1  Var_02    C15   C12  C11  C4   -177.98  30.0  3
 AA1  Var_03    C12   C11  C4   O5      7.83  30.0  3
 AA1  Var_04    O9    C8   C7   N6     -0.16  30.0  3
 AA1  Var_05    O16   C15  C12  C11    16.50  30.0  3
 AA1  Var_06    C19   C18  O17  C15  -174.73  30.0  3
 AA1  Var_07    H3N1  N3   N6   C4    -55.21  30.0  2
 AA1  Var_08    H191  C19  C18  O17   -59.53  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
 AA1  plan-1  N3   0.020
 AA1  plan-1  C4   0.020
 AA1  plan-1  O5   0.020
 AA1  plan-1  N6   0.020
 AA1  plan-1  C7   0.020
 AA1  plan-1  C11  0.020
 AA1  plan-2  C7   0.020
 AA1  plan-2  C8   0.020
 AA1  plan-2  O9   0.020
 AA1  plan-2  O10  0.020
 AA1  plan-3  C12  0.020
 AA1  plan-3  C15  0.020
 AA1  plan-3  O16  0.020
 AA1  plan-3  O17  0.020

