# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 09:52:36 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: [2-(methylamino)-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)COC(=O)\C=C\CNC(=O)C1=CC2=C(CCCC2)NC1=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
 L6E  L6E  '[2-(methylamino)-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate'  ligand  46  25  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L6E
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
 L6E  C10  C  CR16  0  -0.144   4.0004   0.8471  -0.0335
 L6E  N12  N  NH1   0  -0.669   0.6652   0.8852   1.4328
 L6E  C13  C  CH2   0  -0.357  -0.5637   1.6313   1.5573
 L6E  C15  C  C1    0  -0.397  -2.7688   0.8612   0.6860
 L6E  C21  C  CH3   0  -0.512  -9.3867  -1.3582  -0.2810
 L6E  C01  C  CH2   0  -0.492   6.3710   0.6255  -0.9162
 L6E  C02  C  CH2   0  -0.452   7.6528  -0.1250  -0.5775
 L6E  C03  C  CH2   0  -0.447   7.4125  -1.6283  -0.6032
 L6E  C04  C  CH2   0  -0.525   6.4035  -2.0268   0.4662
 L6E  C05  C  CR6   0   0.394   5.2192  -1.1136   0.4807
 L6E  C06  C  CR6   0  -0.035   5.1891   0.1058  -0.1421
 L6E  C08  C  CR6   0   0.555   2.9431  -0.8583   1.3284
 L6E  C09  C  CR6   0  -0.328   2.8991   0.4205   0.6640
 L6E  C11  C  C     0   0.576   1.7046   1.3127   0.7006
 L6E  C14  C  C1    0  -0.140  -1.5296   1.2937   0.4651
 L6E  C16  C  C     0   0.593  -3.6817   0.5515  -0.4281
 L6E  C18  C  CH2   0  -0.285  -5.8632  -0.1719  -0.9217
 L6E  C19  C  C     0   0.498  -7.1612  -0.3713  -0.1572
 L6E  N07  N  NR16  0  -0.707   4.1321  -1.5316   1.1691
 L6E  N20  N  NH1   0  -0.625  -8.0594  -1.1237  -0.8005
 L6E  O17  O  O2    0  -0.458  -4.8682   0.1603   0.0287
 L6E  O22  O  O     0  -0.515   2.0424  -1.3801   1.9942
 L6E  O23  O  O     0  -0.502   1.6950   2.3811   0.0971
 L6E  O24  O  O     0  -0.450  -3.4129   0.6318  -1.6026
 L6E  O25  O  O     0  -0.484  -7.3674   0.1529   0.9241
 L6E  H1   H  HCR6  0   0.270   3.9505   1.8118  -0.5255
 L6E  H2   H  HNH1  0   0.417   0.7369  -0.0321   1.8589
 L6E  H3   H  HCH2  0   0.275  -0.9989   1.4176   2.5334
 L6E  H4   H  HCH2  0   0.268  -0.3417   2.6997   1.5258
 L6E  H5   H  H     0   0.278  -3.1404   0.7245   1.6950
 L6E  H7   H  HCH3  0   0.240  -9.3674  -1.9773   0.6169
 L6E  H8   H  HCH3  0   0.242  -9.8887  -0.4216  -0.0408
 L6E  H9   H  HCH3  0   0.253  -9.9669  -1.8732  -1.0408
 L6E  H10  H  HCH2  0   0.253   6.4922   1.6930  -0.7187
 L6E  H11  H  HCH2  0   0.246   6.1693   0.5352  -1.9887
 L6E  H12  H  HCH2  0   0.244   8.4374   0.1495  -1.2841
 L6E  H13  H  HCH2  0   0.230   8.0042   0.1697   0.4162
 L6E  H14  H  HCH2  0   0.235   7.0409  -1.9231  -1.5885
 L6E  H15  H  HCH2  0   0.249   8.3419  -2.1745  -0.4377
 L6E  H16  H  HCH2  0   0.276   6.0673  -3.0567   0.3211
 L6E  H17  H  HCH2  0   0.277   6.8725  -1.9942   1.4556
 L6E  H19  H  H     0   0.277  -1.1724   1.4208  -0.5521
 L6E  H21  H  HCH2  0   0.267  -5.5863  -1.0710  -1.4783
 L6E  H22  H  HCH2  0   0.279  -6.0032   0.6358  -1.6465
 L6E  H23  H  HNH1  0   0.410  -7.8050  -1.5635  -1.6692
 L6E  H6   H  HNR6  0   0.422   4.1793  -2.4361   1.6232

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
 L6E  C02  C03  single  1.523  0.020  1.523
 L6E  C02  C01  single  1.523  0.020  1.523
 L6E  C03  C04  single  1.523  0.020  1.523
 L6E  C01  C06  single  1.505  0.020  1.505
 L6E  C04  C05  single  1.496  0.020  1.496
 L6E  C06  C05  double  1.370  0.020  1.370
 L6E  C06  C10  single  1.405  0.020  1.405
 L6E  C05  N07  single  1.353  0.020  1.353
 L6E  C10  C09  double  1.372  0.020  1.372
 L6E  N07  C08  single  1.376  0.020  1.376
 L6E  C09  C08  single  1.442  0.020  1.442
 L6E  C09  C11  single  1.491  0.020  1.491
 L6E  C08  O22  double  1.236  0.020  1.236
 L6E  O23  C11  double  1.227  0.020  1.227
 L6E  C11  N12  single  1.341  0.020  1.341
 L6E  O17  C18  single  1.416  0.020  1.416
 L6E  O17  C16  single  1.330  0.020  1.330
 L6E  N12  C13  single  1.443  0.020  1.443
 L6E  O25  C19  double  1.219  0.020  1.219
 L6E  C18  C19  single  1.520  0.020  1.520
 L6E  C15  C16  single  1.473  0.020  1.473
 L6E  C15  C14  double  1.331  0.020  1.331
 L6E  C19  N20  single  1.337  0.020  1.337
 L6E  C16  O24  double  1.208  0.020  1.208
 L6E  C13  C14  single  1.497  0.020  1.497
 L6E  C21  N20  single  1.444  0.020  1.444
 L6E  C10  H1   single  0.930  0.020  1.080
 L6E  N12  H2   single  0.860  0.020  1.020
 L6E  C13  H3   single  0.970  0.020  1.090
 L6E  C13  H4   single  0.970  0.020  1.090
 L6E  C15  H5   single  0.930  0.020  1.080
 L6E  C21  H7   single  0.970  0.020  1.090
 L6E  C21  H8   single  0.970  0.020  1.090
 L6E  C21  H9   single  0.970  0.020  1.090
 L6E  C01  H10  single  0.970  0.020  1.090
 L6E  C01  H11  single  0.970  0.020  1.090
 L6E  C02  H12  single  0.970  0.020  1.090
 L6E  C02  H13  single  0.970  0.020  1.090
 L6E  C03  H14  single  0.970  0.020  1.090
 L6E  C03  H15  single  0.970  0.020  1.090
 L6E  C04  H16  single  0.970  0.020  1.090
 L6E  C04  H17  single  0.970  0.020  1.090
 L6E  C14  H19  single  0.930  0.020  1.080
 L6E  C18  H21  single  0.970  0.020  1.090
 L6E  C18  H22  single  0.970  0.020  1.090
 L6E  N20  H23  single  0.860  0.020  1.020
 L6E  N07  H6   single  0.860  0.020  1.020

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
 L6E  H1   C10  C09  118.07  3.000
 L6E  H1   C10  C06  118.26  3.000
 L6E  C09  C10  C06  123.67  3.000
 L6E  H2   N12  C11  117.57  3.000
 L6E  H2   N12  C13  119.45  3.000
 L6E  C11  N12  C13  122.83  3.000
 L6E  H4   C13  H3   107.40  3.000
 L6E  H4   C13  C14  109.32  3.000
 L6E  H3   C13  C14  110.59  3.000
 L6E  H4   C13  N12  109.29  3.000
 L6E  H3   C13  N12  108.42  3.000
 L6E  C14  C13  N12  111.72  3.000
 L6E  H5   C15  C16  117.71  3.000
 L6E  H5   C15  C14  120.98  3.000
 L6E  C16  C15  C14  121.31  3.000
 L6E  H9   C21  H8   108.40  3.000
 L6E  H9   C21  H7   108.44  3.000
 L6E  H8   C21  H7   108.34  3.000
 L6E  H9   C21  N20  108.44  3.000
 L6E  H8   C21  N20  111.29  3.000
 L6E  H7   C21  N20  111.83  3.000
 L6E  H11  C01  H10  106.14  3.000
 L6E  H11  C01  C06  109.30  3.000
 L6E  H10  C01  C06  109.36  3.000
 L6E  H11  C01  C02  109.40  3.000
 L6E  H10  C01  C02  110.35  3.000
 L6E  C06  C01  C02  112.10  3.000
 L6E  H13  C02  H12  106.83  3.000
 L6E  H13  C02  C03  109.38  3.000
 L6E  H12  C02  C03  110.54  3.000
 L6E  H13  C02  C01  109.84  3.000
 L6E  H12  C02  C01  109.70  3.000
 L6E  C03  C02  C01  110.48  3.000
 L6E  H15  C03  H14  106.93  3.000
 L6E  H15  C03  C04  109.08  3.000
 L6E  H14  C03  C04  109.68  3.000
 L6E  H15  C03  C02  110.95  3.000
 L6E  H14  C03  C02  109.57  3.000
 L6E  C04  C03  C02  110.55  3.000
 L6E  H17  C04  H16  106.23  3.000
 L6E  H17  C04  C05  108.18  3.000
 L6E  H16  C04  C05  109.46  3.000
 L6E  H17  C04  C03  110.04  3.000
 L6E  H16  C04  C03  110.92  3.000
 L6E  C05  C04  C03  111.82  3.000
 L6E  N07  C05  C06  119.27  3.000
 L6E  N07  C05  C04  116.91  3.000
 L6E  C06  C05  C04  123.82  3.000
 L6E  C05  C06  C01  121.60  3.000
 L6E  C05  C06  C10  116.95  3.000
 L6E  C01  C06  C10  121.45  3.000
 L6E  O22  C08  N07  119.06  3.000
 L6E  O22  C08  C09  126.92  3.000
 L6E  N07  C08  C09  114.02  3.000
 L6E  C11  C09  C08  122.93  3.000
 L6E  C11  C09  C10  118.01  3.000
 L6E  C08  C09  C10  119.06  3.000
 L6E  O23  C11  C09  121.00  3.000
 L6E  O23  C11  N12  122.68  3.000
 L6E  C09  C11  N12  116.32  3.000
 L6E  H19  C14  C15  120.00  3.000
 L6E  H19  C14  C13  116.43  3.000
 L6E  C15  C14  C13  123.57  3.000
 L6E  O24  C16  O17  123.51  3.000
 L6E  O24  C16  C15  125.71  3.000
 L6E  O17  C16  C15  110.78  3.000
 L6E  H22  C18  H21  107.60  3.000
 L6E  H22  C18  O17  111.19  3.000
 L6E  H21  C18  O17  110.91  3.000
 L6E  H22  C18  C19  108.71  3.000
 L6E  H21  C18  C19  111.38  3.000
 L6E  O17  C18  C19  107.06  3.000
 L6E  O25  C19  N20  123.72  3.000
 L6E  N20  C19  C18  113.94  3.000
 L6E  O25  C19  C18  122.29  3.000
 L6E  H6   N07  C08  115.17  3.000
 L6E  H6   N07  C05  117.80  3.000
 L6E  C08  N07  C05  127.02  3.000
 L6E  H23  N20  C19  119.44  3.000
 L6E  H23  N20  C21  118.15  3.000
 L6E  C19  N20  C21  122.40  3.000
 L6E  C18  O17  C16  117.73  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
 L6E  CONST_01  C09  C08  N07  C05     0.00   0.0  0
 L6E  CONST_02  O22  C08  N07  C05   180.00   0.0  0
 L6E  CONST_03  H6   N07  C08  C09   180.00   0.0  0
 L6E  CONST_04  C09  C11  N12  C13   180.00   0.0  0
 L6E  CONST_05  H2   N12  C11  C09     0.00   0.0  0
 L6E  CONST_06  O23  C11  N12  C13     0.00   0.0  0
 L6E  CONST_07  O25  C19  N20  C21     0.00   0.0  0
 L6E  CONST_08  C18  C19  N20  C21   180.00   0.0  0
 L6E  CONST_09  H23  N20  C19  C18     0.00   0.0  0
 L6E  Var_01    C02  C01  C06  C10   163.59  30.0  1
 L6E  Var_02    C04  C03  C02  C01   -63.23  30.0  1
 L6E  Var_03    C05  C04  C03  C02    45.57  30.0  1
 L6E  Var_04    C06  C01  C02  C03    47.39  30.0  1
 L6E  Var_05    C06  C05  C04  C03   -15.15  30.0  1
 L6E  Var_06    O23  C11  C09  C10     1.79  30.0  2
 L6E  Var_07    C16  C15  C14  C13   179.60   0.0  2
 L6E  Var_08    C15  C14  C13  N12   124.15  30.0  3
 L6E  Var_09    C14  C13  N12  C11    88.01  30.0  3
 L6E  Var_10    O17  C16  C15  C14  -178.92  30.0  2
 L6E  Var_11    C19  C18  O17  C16  -171.45  30.0  3
 L6E  Var_12    O17  C18  C19  N20  -157.72  30.0  1
 L6E  Var_13    H7   C21  N20  C19   -68.46  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
 L6E  plan-1  C13  0.020
 L6E  plan-1  C15  0.020
 L6E  plan-1  C14  0.020
 L6E  plan-1  C16  0.020
 L6E  plan-1  H5   0.020
 L6E  plan-1  H19  0.020
 L6E  plan-2  C15  0.020
 L6E  plan-2  C16  0.020
 L6E  plan-2  O17  0.020
 L6E  plan-2  O24  0.020
 L6E  plan-3  N12  0.020
 L6E  plan-3  C13  0.020
 L6E  plan-3  C09  0.020
 L6E  plan-3  C11  0.020
 L6E  plan-3  O23  0.020
 L6E  plan-3  H2   0.020
 L6E  plan-4  C21  0.020
 L6E  plan-4  C18  0.020
 L6E  plan-4  C19  0.020
 L6E  plan-4  N20  0.020
 L6E  plan-4  O25  0.020
 L6E  plan-4  H23  0.020
 L6E  plan-5  C10  0.020
 L6E  plan-5  C01  0.020
 L6E  plan-5  C04  0.020
 L6E  plan-5  C05  0.020
 L6E  plan-5  C06  0.020
 L6E  plan-5  C08  0.020
 L6E  plan-5  C09  0.020
 L6E  plan-5  C11  0.020
 L6E  plan-5  N07  0.020
 L6E  plan-5  O22  0.020
 L6E  plan-5  H1   0.020
 L6E  plan-5  H6   0.020

