# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:54:19 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: {1-[4-(3,4-dihydroquinolin-1(2H)-yl)-4-oxobutanoyl]hydrazino}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NN(CC(O)=O)C(=O)CCC(=O)N1CCCc2ccccc12
#
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
 MX5  MX5  '{1-[4-(3,4-dihydroquinolin-1(2H)-yl)-4-oxobutanoyl]hydrazino}acetic acid'  ligand  40  22  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MX5
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
 MX5  C1    C  CR6    0   0.055   4.4065  -0.5330   0.3398
 MX5  C2    C  CH2    0  -0.486   4.0976  -1.9871   0.6008
 MX5  N20   N  NH2    0  -0.653  -3.8405   1.9765   0.1775
 MX5  C4    C  CR16   0  -0.279   5.1179   2.1124  -0.2261
 MX5  C5    C  CR16   0  -0.252   6.0171   1.2782   0.4287
 MX5  C6    C  CR16   0  -0.308   5.6593  -0.0319   0.6922
 MX5  C7    C  CR6    0   0.300   3.5012   0.3241  -0.2919
 MX5  C9    C  CH2    0  -0.605  -0.2260  -0.1882  -0.6520
 MX5  C10   C  CH2    0  -0.594  -1.4159   0.7044  -0.3526
 MX5  C11   C  C      0   0.580  -2.7292   0.0144  -0.6635
 MX5  C12   C  CH2    0  -0.434  -5.1437   0.1181  -0.5361
 MX5  C13   C  C      0   0.404  -5.5178  -0.5894   0.7850
 MX5  C14   C  CH2    0  -0.353   2.2441  -1.6008  -1.0081
 MX5  N2    N  NT     0  -0.335  -3.8502   0.7553  -0.4923
 MX5  N3    N  NT     0  -0.568   2.2321  -0.1811  -0.6724
 MX5  O4    O  O      0  -0.475   1.1236   1.5946   0.1866
 MX5  O6    O  O      0  -0.504  -2.7758  -1.1312  -1.0913
 MX5  O7    O  O      0  -0.600  -4.6794  -0.5651   1.7031
 MX5  C19   C  CH2    0  -0.445   2.6795  -2.3914   0.2138
 MX5  O8    O  OC    -1  -0.622  -6.6454  -1.1202   0.7973
 MX5  C24   C  CR16   0  -0.271   3.8711   1.6366  -0.5906
 MX5  H2C1  H  HCH2   0   0.260   4.2913  -2.2218   1.6497
 MX5  H2C2  H  HCH2   0   0.254   4.8101  -2.5846   0.0248
 MX5  H201  H  HNH2   0   0.361  -3.4938   1.8566   1.1220
 MX5  H202  H  HNH2   0   0.371  -3.2489   2.6389  -0.3052
 MX5  H4    H  HCR6   0   0.254   5.3894   3.1329  -0.4623
 MX5  H5    H  HCR6   0   0.253   6.9934   1.6434   0.7193
 MX5  H6    H  HCR6   0   0.249   6.3633  -0.6923   1.1861
 MX5  H9C1  H  HCH2   0   0.277  -0.2953  -1.1108  -0.0689
 MX5  H9C2  H  HCH2   0   0.278  -0.2399  -0.4955  -1.6996
 MX5  H101  H  HCH2   0   0.272  -1.3489   1.6292  -0.9319
 MX5  H102  H  HCH2   0   0.270  -1.4071   1.0115   0.6957
 MX5  H121  H  HCH2   0   0.248  -5.8848   0.8873  -0.7600
 MX5  H122  H  HCH2   0   0.246  -5.1789  -0.6004  -1.3557
 MX5  H141  H  HCH2   0   0.281   1.2701  -1.9187  -1.3643
 MX5  H142  H  HCH2   0   0.262   2.9449  -1.7514  -1.8327
 MX5  H191  H  HCH2   0   0.238   1.9777  -2.1954   1.0289
 MX5  H192  H  HCH2   0   0.249   2.6347  -3.4619   0.0089
 MX5  H24   H  HCR6   0   0.259   3.1894   2.2835  -1.1230
 MX5  C15   C  C      0   0.563   1.0899   0.4943  -0.3364

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
 MX5  C1   C2    single    1.509  0.020  1.509
 MX5  C1   C6    aromatic  1.395  0.020  1.395
 MX5  C1   C7    aromatic  1.398  0.020  1.398
 MX5  C2   C19   single    1.525  0.020  1.525
 MX5  C2   H2C1  single    0.970  0.020  1.090
 MX5  C2   H2C2  single    0.970  0.020  1.090
 MX5  N20  N2    single    1.393  0.020  1.393
 MX5  N20  H201  single    0.890  0.020  1.040
 MX5  N20  H202  single    0.890  0.020  1.040
 MX5  C4   C5    aromatic  1.390  0.020  1.390
 MX5  C4   C24   aromatic  1.383  0.020  1.383
 MX5  C4   H4    single    0.930  0.020  1.080
 MX5  C5   C6    aromatic  1.383  0.020  1.383
 MX5  C5   H5    single    0.930  0.020  1.080
 MX5  C6   H6    single    0.930  0.020  1.080
 MX5  C7   N3    single    1.418  0.020  1.418
 MX5  C7   C24   aromatic  1.396  0.020  1.396
 MX5  C9   C10   single    1.517  0.020  1.517
 MX5  C9   C15   single    1.516  0.020  1.516
 MX5  C9   H9C1  single    0.970  0.020  1.090
 MX5  C9   H9C2  single    0.970  0.020  1.090
 MX5  C10  C11   single    1.516  0.020  1.516
 MX5  C10  H101  single    0.970  0.020  1.090
 MX5  C10  H102  single    0.970  0.020  1.090
 MX5  C11  N2    single    1.355  0.020  1.355
 MX5  C11  O6    double    1.224  0.020  1.224
 MX5  C15  N3    single    1.369  0.020  1.369
 MX5  C15  O4    double    1.219  0.020  1.219
 MX5  C12  C13   single    1.545  0.020  1.545
 MX5  C12  N2    single    1.443  0.020  1.443
 MX5  C12  H121  single    0.970  0.020  1.090
 MX5  C12  H122  single    0.970  0.020  1.090
 MX5  C13  O7    deloc     1.244  0.020  1.244
 MX5  C13  O8    deloc     1.246  0.020  1.246
 MX5  C14  N3    single    1.459  0.020  1.459
 MX5  C14  C19   single    1.519  0.020  1.519
 MX5  C14  H141  single    0.970  0.020  1.090
 MX5  C14  H142  single    0.970  0.020  1.090
 MX5  C19  H191  single    0.970  0.020  1.090
 MX5  C19  H192  single    0.970  0.020  1.090
 MX5  C24  H24   single    0.930  0.020  1.080

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
 MX5  C7    C1   C6    118.41  3.000
 MX5  C7    C1   C2    122.44  3.000
 MX5  C6    C1   C2    119.10  3.000
 MX5  H2C2  C2   H2C1  105.83  3.000
 MX5  H2C2  C2   C19   109.11  3.000
 MX5  H2C1  C2   C19   110.60  3.000
 MX5  H2C2  C2   C1    107.57  3.000
 MX5  H2C1  C2   C1    109.68  3.000
 MX5  C19   C2   C1    113.70  3.000
 MX5  H202  N20  H201  108.80  3.000
 MX5  H202  N20  N2    110.43  3.000
 MX5  H201  N20  N2    110.29  3.000
 MX5  H4    C4   C24   119.54  3.000
 MX5  H4    C4   C5    120.42  3.000
 MX5  C24   C4   C5    120.04  3.000
 MX5  H5    C5   C6    120.11  3.000
 MX5  H5    C5   C4    120.50  3.000
 MX5  C6    C5   C4    119.39  3.000
 MX5  H6    C6   C5    119.72  3.000
 MX5  H6    C6   C1    118.66  3.000
 MX5  C5    C6   C1    121.63  3.000
 MX5  C24   C7   N3    120.98  3.000
 MX5  C24   C7   C1    120.11  3.000
 MX5  N3    C7   C1    118.85  3.000
 MX5  H9C2  C9   H9C1  105.86  3.000
 MX5  H9C2  C9   C15   109.73  3.000
 MX5  H9C1  C9   C15   108.90  3.000
 MX5  H9C2  C9   C10   110.18  3.000
 MX5  H9C1  C9   C10   109.96  3.000
 MX5  C15   C9   C10   112.01  3.000
 MX5  H102  C10  H101  105.67  3.000
 MX5  H102  C10  C11   109.38  3.000
 MX5  H101  C10  C11   109.23  3.000
 MX5  H102  C10  C9    110.40  3.000
 MX5  H101  C10  C9    110.18  3.000
 MX5  C11   C10  C9    111.79  3.000
 MX5  O6    C11  N2    121.65  3.000
 MX5  O6    C11  C10   122.06  3.000
 MX5  N2    C11  C10   116.24  3.000
 MX5  H122  C12  H121  106.76  3.000
 MX5  H122  C12  N2    110.05  3.000
 MX5  H121  C12  N2    107.69  3.000
 MX5  H122  C12  C13   109.46  3.000
 MX5  H121  C12  C13   109.50  3.000
 MX5  N2    C12  C13   113.17  3.000
 MX5  O8    C13  O7    127.66  3.000
 MX5  O8    C13  C12   115.00  3.000
 MX5  O7    C13  C12   117.34  3.000
 MX5  H142  C14  H141  106.72  3.000
 MX5  H142  C14  C19   110.58  3.000
 MX5  H141  C14  C19   111.65  3.000
 MX5  H142  C14  N3    108.24  3.000
 MX5  H141  C14  N3    110.70  3.000
 MX5  C19   C14  N3    108.89  3.000
 MX5  C12   N2   C11   119.78  3.000
 MX5  C12   N2   N20   114.09  3.000
 MX5  C11   N2   N20   122.32  3.000
 MX5  C14   N3   C15   122.92  3.000
 MX5  C14   N3   C7    113.65  3.000
 MX5  C15   N3   C7    120.34  3.000
 MX5  H192  C19  H191  106.84  3.000
 MX5  H192  C19  C14   110.36  3.000
 MX5  H191  C19  C14   108.81  3.000
 MX5  H192  C19  C2    110.25  3.000
 MX5  H191  C19  C2    111.11  3.000
 MX5  C14   C19  C2    109.43  3.000
 MX5  H24   C24  C7    120.09  3.000
 MX5  H24   C24  C4    119.51  3.000
 MX5  C7    C24  C4    120.39  3.000
 MX5  O4    C15  N3    121.85  3.000
 MX5  O4    C15  C9    121.33  3.000
 MX5  N3    C15  C9    116.82  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
 MX5  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 MX5  CONST_02  C4    C24  C7   C1      0.00   0.0  0
 MX5  CONST_03  C7    C24  C4   C5      0.00   0.0  0
 MX5  CONST_04  C7    C1   C6   C5      0.00   0.0  0
 MX5  CONST_05  C24   C7   C1   C6      0.00   0.0  0
 MX5  CONST_06  C24   C4   C5   C6      0.00   0.0  0
 MX5  CONST_07  H5    C5   C6   C1    180.00   0.0  0
 MX5  CONST_08  H24   C24  C7   C1    180.00   0.0  0
 MX5  CONST_09  H6    C6   C1   C2      0.00   0.0  0
 MX5  CONST_10  H4    C4   C5   C6    180.00   0.0  0
 MX5  CONST_11  C9    C15  N3   C7    180.00   0.0  0
 MX5  CONST_12  O4    C15  N3   C7      0.00   0.0  0
 MX5  CONST_13  C14   N3   C15  C9      0.00   0.0  0
 MX5  CONST_14  O4    C15  N3   C14   180.00   0.0  0
 MX5  CONST_15  C10   C11  N2   N20     0.00   0.0  0
 MX5  CONST_16  O6    C11  N2   N20   180.00   0.0  0
 MX5  CONST_17  C12   N2   C11  C10   180.00   0.0  0
 MX5  CONST_18  O6    C11  N2   C12     0.00   0.0  0
 MX5  Var_01    C14   C19  C2   C1     34.03  30.0  1
 MX5  Var_02    C14   N3   C7   C1    -30.45  30.0  1
 MX5  Var_03    N3    C14  C19  C2    -62.17  30.0  1
 MX5  Var_04    C19   C2   C1   C6    177.97  30.0  1
 MX5  Var_05    C19   C14  N3   C7     61.26  30.0  1
 MX5  Var_06    N3    C15  C9   C10  -174.80  30.0  3
 MX5  Var_07    C13   C12  N2   N20   -78.41  30.0  2
 MX5  Var_08    N2    C11  C10  C9   -176.81  30.0  3
 MX5  Var_09    C15   C9   C10  C11  -179.72  30.0  1
 MX5  Var_10    O7    C13  C12  N2     -1.74  30.0  3
 MX5  Var_11    H201  N20  N2   C11   -58.39  30.0  2

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
 MX5  plan-1  N20  0.020
 MX5  plan-1  C10  0.020
 MX5  plan-1  C11  0.020
 MX5  plan-1  C12  0.020
 MX5  plan-1  N2   0.020
 MX5  plan-1  O6   0.020
 MX5  plan-2  C1   0.020
 MX5  plan-2  C2   0.020
 MX5  plan-2  C4   0.020
 MX5  plan-2  C5   0.020
 MX5  plan-2  C6   0.020
 MX5  plan-2  C7   0.020
 MX5  plan-2  N3   0.020
 MX5  plan-2  C24  0.020
 MX5  plan-2  H4   0.020
 MX5  plan-2  H5   0.020
 MX5  plan-2  H6   0.020
 MX5  plan-2  H24  0.020
 MX5  plan-3  C7   0.020
 MX5  plan-3  C9   0.020
 MX5  plan-3  C14  0.020
 MX5  plan-3  N3   0.020
 MX5  plan-3  O4   0.020
 MX5  plan-3  C15  0.020
 MX5  plan-4  C12  0.020
 MX5  plan-4  C13  0.020
 MX5  plan-4  O7   0.020
 MX5  plan-4  O8   0.020

