# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 06:39:56 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: methyl 4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-3-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C/C=C/NC(=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
 L6B  L6B  'methyl 4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-3-enoate'  ligand  39  21  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L6B
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
 L6B  C01  C  CH2   0  -0.492   4.9419   0.9445   0.3600
 L6B  C02  C  CH2   0  -0.453   5.9310  -0.1370   0.7753
 L6B  C03  C  CH2   0  -0.449   5.8227  -1.3372  -0.1555
 L6B  C04  C  CH2   0  -0.525   4.4439  -1.9756  -0.0476
 L6B  C05  C  CR6   0   0.396   3.3536  -0.9527  -0.0695
 L6B  C06  C  CR6   0  -0.034   3.5640   0.3884   0.1186
 L6B  C08  C  CR6   0   0.563   0.9459  -0.6512  -0.3228
 L6B  C09  C  CR6   0  -0.347   1.1604   0.7628  -0.1472
 L6B  C10  C  CR16  0  -0.139   2.4365   1.2226   0.0661
 L6B  C11  C  C     0   0.583   0.0562   1.7573  -0.1857
 L6B  C13  C  C1    0   0.000  -2.3278   2.0231  -0.4536
 L6B  C14  C  C1    0  -0.298  -3.5624   1.5650  -0.6640
 L6B  C15  C  CH2   0  -0.654  -3.9651   0.1462  -0.8953
 L6B  C16  C  C     0   0.604  -4.8703  -0.3864   0.1914
 L6B  C18  C  CH3   0  -0.424  -6.1921  -2.2317   0.8231
 L6B  N07  N  NR16  0  -0.707   2.0947  -1.4036  -0.2727
 L6B  N12  N  NH1   0  -0.722  -1.1833   1.2473  -0.3855
 L6B  O17  O  O2    0  -0.453  -5.3344  -1.5889  -0.1198
 L6B  O19  O  O     0  -0.518  -0.1375  -1.2193  -0.5086
 L6B  O20  O  O     0  -0.486   0.2690   2.9537  -0.0457
 L6B  O21  O  O     0  -0.443  -5.1386   0.1903   1.2138
 L6B  H1   H  HCH2  0   0.254   4.8870   1.7248   1.1222
 L6B  H2   H  HCH2  0   0.247   5.2993   1.4329  -0.5522
 L6B  H3   H  HCH2  0   0.245   6.9439   0.2680   0.7642
 L6B  H4   H  HCH2  0   0.231   5.7269  -0.4532   1.8028
 L6B  H5   H  HCH2  0   0.235   6.0016  -1.0189  -1.1865
 L6B  H6   H  HCH2  0   0.251   6.5815  -2.0846   0.0791
 L6B  H7   H  HCH2  0   0.278   4.2841  -2.6952  -0.8545
 L6B  H8   H  HCH2  0   0.279   4.3631  -2.5422   0.8864
 L6B  H10  H  HCR6  0   0.273   2.5792   2.2885   0.2026
 L6B  H11  H  H     0   0.275  -2.1628   3.0829  -0.3212
 L6B  H13  H  H     0   0.259  -4.3532   2.3032  -0.6882
 L6B  H15  H  HCH2  0   0.297  -4.4909   0.0534  -1.8508
 L6B  H16  H  HCH2  0   0.284  -3.1126  -0.5337  -0.9752
 L6B  H17  H  HCH3  0   0.239  -5.6805  -2.4139   1.7679
 L6B  H18  H  HCH3  0   0.239  -7.0923  -1.6467   1.0092
 L6B  H19  H  HCH3  0   0.252  -6.4674  -3.1820   0.3756
 L6B  H20  H  HNH1  0   0.435  -1.2296   0.2348  -0.4826
 L6B  H9   H  HNR6  0   0.424   1.9646  -2.4001  -0.4030

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
 L6B  C02  C03  single  1.523  0.020  1.523
 L6B  C02  C01  single  1.523  0.020  1.523
 L6B  C03  C04  single  1.523  0.020  1.523
 L6B  C01  C06  single  1.505  0.020  1.505
 L6B  C04  C05  single  1.495  0.020  1.495
 L6B  C06  C05  double  1.370  0.020  1.370
 L6B  C06  C10  single  1.404  0.020  1.404
 L6B  C05  N07  single  1.353  0.020  1.353
 L6B  C10  C09  double  1.373  0.020  1.373
 L6B  N07  C08  single  1.374  0.020  1.374
 L6B  C09  C08  single  1.441  0.020  1.441
 L6B  C09  C11  single  1.486  0.020  1.486
 L6B  C08  O19  double  1.237  0.020  1.237
 L6B  O20  C11  double  1.223  0.020  1.223
 L6B  C11  N12  single  1.355  0.020  1.355
 L6B  N12  C13  single  1.384  0.020  1.384
 L6B  C15  C16  single  1.511  0.020  1.511
 L6B  C15  C14  single  1.493  0.020  1.493
 L6B  O21  C16  double  1.204  0.020  1.204
 L6B  C16  O17  single  1.326  0.020  1.326
 L6B  O17  C18  single  1.428  0.020  1.428
 L6B  C13  C14  double  1.333  0.020  1.333
 L6B  C01  H1   single  0.970  0.020  1.090
 L6B  C01  H2   single  0.970  0.020  1.090
 L6B  C02  H3   single  0.970  0.020  1.090
 L6B  C02  H4   single  0.970  0.020  1.090
 L6B  C03  H5   single  0.970  0.020  1.090
 L6B  C03  H6   single  0.970  0.020  1.090
 L6B  C04  H7   single  0.970  0.020  1.090
 L6B  C04  H8   single  0.970  0.020  1.090
 L6B  C10  H10  single  0.930  0.020  1.080
 L6B  C13  H11  single  0.930  0.020  1.080
 L6B  C14  H13  single  0.930  0.020  1.080
 L6B  C15  H15  single  0.970  0.020  1.090
 L6B  C15  H16  single  0.970  0.020  1.090
 L6B  C18  H17  single  0.970  0.020  1.090
 L6B  C18  H18  single  0.970  0.020  1.090
 L6B  C18  H19  single  0.970  0.020  1.090
 L6B  N12  H20  single  0.860  0.020  1.020
 L6B  N07  H9   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
 L6B  H2   C01  H1   106.22  3.000
 L6B  H2   C01  C06  109.26  3.000
 L6B  H1   C01  C06  109.26  3.000
 L6B  H2   C01  C02  109.39  3.000
 L6B  H1   C01  C02  110.47  3.000
 L6B  C06  C01  C02  112.07  3.000
 L6B  H4   C02  H3   106.86  3.000
 L6B  H4   C02  C03  109.45  3.000
 L6B  H3   C02  C03  110.64  3.000
 L6B  H4   C02  C01  109.88  3.000
 L6B  H3   C02  C01  109.67  3.000
 L6B  C03  C02  C01  110.29  3.000
 L6B  H6   C03  H5   106.76  3.000
 L6B  H6   C03  C04  109.10  3.000
 L6B  H5   C03  C04  109.68  3.000
 L6B  H6   C03  C02  111.05  3.000
 L6B  H5   C03  C02  109.59  3.000
 L6B  C04  C03  C02  110.58  3.000
 L6B  H8   C04  H7   106.15  3.000
 L6B  H8   C04  C05  108.21  3.000
 L6B  H7   C04  C05  109.45  3.000
 L6B  H8   C04  C03  110.12  3.000
 L6B  H7   C04  C03  110.85  3.000
 L6B  C05  C04  C03  111.86  3.000
 L6B  N07  C05  C06  119.32  3.000
 L6B  N07  C05  C04  116.93  3.000
 L6B  C06  C05  C04  123.74  3.000
 L6B  C10  C06  C05  116.94  3.000
 L6B  C10  C06  C01  121.45  3.000
 L6B  C05  C06  C01  121.60  3.000
 L6B  O19  C08  N07  119.08  3.000
 L6B  O19  C08  C09  126.81  3.000
 L6B  N07  C08  C09  114.10  3.000
 L6B  C11  C09  C10  118.06  3.000
 L6B  C11  C09  C08  122.88  3.000
 L6B  C10  C09  C08  119.07  3.000
 L6B  H10  C10  C09  118.11  3.000
 L6B  H10  C10  C06  118.29  3.000
 L6B  C09  C10  C06  123.60  3.000
 L6B  O20  C11  N12  122.96  3.000
 L6B  N12  C11  C09  115.56  3.000
 L6B  O20  C11  C09  121.48  3.000
 L6B  H11  C13  N12  114.66  3.000
 L6B  H11  C13  C14  119.84  3.000
 L6B  N12  C13  C14  125.50  3.000
 L6B  H13  C14  C15  116.60  3.000
 L6B  H13  C14  C13  116.48  3.000
 L6B  C15  C14  C13  126.92  3.000
 L6B  H16  C15  H15  104.95  3.000
 L6B  H16  C15  C16  107.48  3.000
 L6B  H15  C15  C16  108.06  3.000
 L6B  H16  C15  C14  113.08  3.000
 L6B  H15  C15  C14  110.21  3.000
 L6B  C16  C15  C14  112.65  3.000
 L6B  O21  C16  O17  123.76  3.000
 L6B  O17  C16  C15  111.13  3.000
 L6B  O21  C16  C15  125.11  3.000
 L6B  H19  C18  H18  109.32  3.000
 L6B  H19  C18  H17  109.27  3.000
 L6B  H18  C18  H17  109.24  3.000
 L6B  H19  C18  O17  105.91  3.000
 L6B  H18  C18  O17  111.56  3.000
 L6B  H17  C18  O17  111.46  3.000
 L6B  H9   N07  C08  115.24  3.000
 L6B  H9   N07  C05  117.82  3.000
 L6B  C08  N07  C05  126.95  3.000
 L6B  H20  N12  C13  120.99  3.000
 L6B  H20  N12  C11  115.46  3.000
 L6B  C13  N12  C11  123.54  3.000
 L6B  C18  O17  C16  117.62  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
 L6B  CONST_01  C09  C08  N07  C05     0.00   0.0  0
 L6B  CONST_02  O19  C08  N07  C05   180.00   0.0  0
 L6B  CONST_03  H9   N07  C08  C09   180.00   0.0  0
 L6B  CONST_04  C13  N12  C11  C09   180.00   0.0  0
 L6B  CONST_05  H20  N12  C11  C09     0.00   0.0  0
 L6B  CONST_06  O20  C11  N12  C13     0.00   0.0  0
 L6B  Var_01    C04  C03  C02  C01   -63.43  30.0  1
 L6B  Var_02    C05  C04  C03  C02    45.48  30.0  1
 L6B  Var_03    C05  C06  C01  C02   -17.05  30.0  1
 L6B  Var_04    C06  C01  C02  C03    47.73  30.0  1
 L6B  Var_05    C06  C05  C04  C03   -14.78  30.0  1
 L6B  Var_06    O20  C11  C09  C08  -179.31  30.0  2
 L6B  Var_07    N12  C13  C14  C15    -1.35   0.0  2
 L6B  Var_08    C14  C13  N12  C11   179.17  30.0  2
 L6B  Var_09    C16  C15  C14  C13   116.64  30.0  1
 L6B  Var_10    O21  C16  C15  C14    -7.68  30.0  3
 L6B  Var_11    H17  C18  O17  C16   -62.11  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
 L6B  plan-1  C09  0.020
 L6B  plan-1  C11  0.020
 L6B  plan-1  C13  0.020
 L6B  plan-1  N12  0.020
 L6B  plan-1  O20  0.020
 L6B  plan-1  H20  0.020
 L6B  plan-2  C01  0.020
 L6B  plan-2  C04  0.020
 L6B  plan-2  C05  0.020
 L6B  plan-2  C06  0.020
 L6B  plan-2  C08  0.020
 L6B  plan-2  C09  0.020
 L6B  plan-2  C10  0.020
 L6B  plan-2  C11  0.020
 L6B  plan-2  N07  0.020
 L6B  plan-2  O19  0.020
 L6B  plan-2  H10  0.020
 L6B  plan-2  H9   0.020
 L6B  plan-3  C15  0.020
 L6B  plan-3  C16  0.020
 L6B  plan-3  O17  0.020
 L6B  plan-3  O21  0.020
 L6B  plan-4  C13  0.020
 L6B  plan-4  C14  0.020
 L6B  plan-4  C15  0.020
 L6B  plan-4  N12  0.020
 L6B  plan-4  H11  0.020
 L6B  plan-4  H13  0.020

