# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:21:53 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccnc2ccc(F)cc12)C=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
 V7P  V7P  (2S)-2-amino-3-(6-fluoroquinolin-4-yl)propanal  ligand  27  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V7P
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
 V7P  C2   C  CR6   0   0.555  14.1448  -5.9198  -30.5900
 V7P  C3   C  CR16  0  -0.416  15.2246  -5.4322  -31.3408
 V7P  C4   C  CR16  0  -0.272  14.9756  -4.8991  -32.5731
 V7P  C5   C  CR66  0   0.185  13.6592  -4.8356  -33.0883
 V7P  C7   C  CR16  0  -0.072  12.2776  -4.2418  -34.7956
 V7P  C8   C  CR16  0  -0.392  11.1450  -4.7110  -34.1069
 V7P  C9   C  CR6   0   0.255  11.2730  -5.2562  -32.8559
 V7P  C10  C  CR66  0   0.065  12.5819  -5.3324  -32.3066
 V7P  C11  C  CR16  0  -0.515  12.8587  -5.8810  -31.0330
 V7P  C    C  C1    0   0.168   7.9708  -5.0594  -30.9667
 V7P  N    N  NH2   0  -0.771  10.1377  -3.9349  -30.4318
 V7P  O    O  O     0  -0.368   7.5839  -5.0060  -29.8275
 V7P  F1   F  F     0  -0.315  14.4106  -6.4438  -29.3835
 V7P  N6   N  N     0  -0.435  13.4909  -4.2960  -34.3174
 V7P  CA   C  CH1   0  -0.197   9.3179  -4.5576  -31.4378
 V7P  CB   C  CH2   0  -0.567  10.0478  -5.7237  -32.1283
 V7P  H1   H  HCR6  0   0.286  16.2300  -5.4860  -30.9449
 V7P  H2   H  HCR6  0   0.274  15.7842  -4.5159  -33.1816
 V7P  H3   H  HCR6  0   0.264  12.1571  -3.8088  -35.7832
 V7P  H4   H  HCR6  0   0.266  10.1726  -4.6340  -34.5775
 V7P  H5   H  HCR6  0   0.270  12.0699  -6.2780  -30.4099
 V7P  H7   H  HNH2  0   0.358   9.6751  -3.1099  -30.0718
 V7P  H8   H  HNH2  0   0.344  10.2573  -4.5561  -29.6410
 V7P  H10  H  HCH1  0   0.281   9.0943  -3.8152  -32.2153
 V7P  H11  H  HCH2  0   0.284   9.3703  -6.1888  -32.8481
 V7P  H12  H  HCH2  0   0.275  10.2774  -6.4941  -31.3900
 V7P  H6   H  H     0   0.190   7.3381  -5.4901  -31.7650

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
 V7P  C7   N6   aromatic  1.305  0.020  1.305
 V7P  C7   C8   aromatic  1.406  0.020  1.406
 V7P  N6   C5   aromatic  1.353  0.020  1.353
 V7P  C8   C9   aromatic  1.371  0.020  1.371
 V7P  C5   C4   aromatic  1.415  0.020  1.415
 V7P  C5   C10  aromatic  1.421  0.020  1.421
 V7P  C9   C10  aromatic  1.422  0.020  1.422
 V7P  C9   CB   single    1.500  0.020  1.500
 V7P  C4   C3   aromatic  1.366  0.020  1.366
 V7P  C10  C11  aromatic  1.414  0.020  1.414
 V7P  CB   CA   single    1.539  0.020  1.539
 V7P  CA   C    single    1.513  0.020  1.513
 V7P  CA   N    single    1.439  0.020  1.439
 V7P  C3   C2   aromatic  1.403  0.020  1.403
 V7P  C11  C2   aromatic  1.361  0.020  1.361
 V7P  C    O    double    1.204  0.020  1.204
 V7P  C2   F1   single    1.342  0.020  1.342
 V7P  C3   H1   single    0.930  0.020  1.080
 V7P  C4   H2   single    0.930  0.020  1.080
 V7P  C7   H3   single    0.930  0.020  1.080
 V7P  C8   H4   single    0.930  0.020  1.080
 V7P  C11  H5   single    0.930  0.020  1.080
 V7P  C    H6   single    0.930  0.020  1.080
 V7P  N    H7   single    0.890  0.020  1.040
 V7P  N    H8   single    0.890  0.020  1.040
 V7P  CA   H10  single    0.970  0.020  1.090
 V7P  CB   H11  single    0.970  0.020  1.090
 V7P  CB   H12  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
 V7P  F1   C2   C11  119.41  3.000
 V7P  F1   C2   C3   117.68  3.000
 V7P  C11  C2   C3   122.92  3.000
 V7P  H1   C3   C4   121.27  3.000
 V7P  H1   C3   C2   120.15  3.000
 V7P  C4   C3   C2   118.58  3.000
 V7P  H2   C4   C5   118.34  3.000
 V7P  H2   C4   C3   120.62  3.000
 V7P  C5   C4   C3   121.04  3.000
 V7P  N6   C5   C10  123.02  3.000
 V7P  C10  C5   C4   119.30  3.000
 V7P  N6   C5   C4   117.67  3.000
 V7P  H3   C7   N6   116.95  3.000
 V7P  H3   C7   C8   119.31  3.000
 V7P  N6   C7   C8   123.74  3.000
 V7P  H4   C8   C9   120.58  3.000
 V7P  H4   C8   C7   119.12  3.000
 V7P  C9   C8   C7   120.30  3.000
 V7P  CB   C9   C10  123.23  3.000
 V7P  CB   C9   C8   119.38  3.000
 V7P  C10  C9   C8   117.39  3.000
 V7P  C11  C10  C9   123.31  3.000
 V7P  C11  C10  C5   118.87  3.000
 V7P  C9   C10  C5   117.83  3.000
 V7P  H5   C11  C10  121.26  3.000
 V7P  H5   C11  C2   119.45  3.000
 V7P  C10  C11  C2   119.29  3.000
 V7P  H6   C    CA   114.44  3.000
 V7P  H6   C    O    121.08  3.000
 V7P  CA   C    O    124.47  3.000
 V7P  H8   N    H7   106.03  3.000
 V7P  H8   N    CA   110.34  3.000
 V7P  H7   N    CA   109.93  3.000
 V7P  C7   N6   C5   117.71  3.000
 V7P  H10  CA   CB   106.93  3.000
 V7P  H10  CA   N    108.56  3.000
 V7P  CB   CA   N    111.79  3.000
 V7P  H10  CA   C    105.27  3.000
 V7P  N    CA   C    115.66  3.000
 V7P  CB   CA   C    108.10  3.000
 V7P  H12  CB   H11  106.00  3.000
 V7P  H12  CB   CA   109.33  3.000
 V7P  H11  CB   CA   108.90  3.000
 V7P  H12  CB   C9   112.11  3.000
 V7P  H11  CB   C9   108.64  3.000
 V7P  CA   CB   C9   111.65  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
 V7P  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 V7P  CONST_02  C5   C10  C11  C2     0.00   0.0  0
 V7P  CONST_03  C9   C10  C11  C2   180.00   0.0  0
 V7P  CONST_04  N6   C5   C4   C3   180.00   0.0  0
 V7P  CONST_05  C10  C5   C4   C3     0.00   0.0  0
 V7P  CONST_06  C10  C11  C2   C3     0.00   0.0  0
 V7P  CONST_07  C7   N6   C5   C4   180.00   0.0  0
 V7P  CONST_08  C9   C10  C5   C4   180.00   0.0  0
 V7P  CONST_09  C11  C10  C5   C4     0.00   0.0  0
 V7P  CONST_10  C11  C2   C3   C4     0.00   0.0  0
 V7P  CONST_11  C8   C7   N6   C5     0.00   0.0  0
 V7P  CONST_12  C8   C9   C10  C5     0.00   0.0  0
 V7P  CONST_13  C10  C5   N6   C7     0.00   0.0  0
 V7P  CONST_14  C10  C9   C8   C7     0.00   0.0  0
 V7P  CONST_15  C11  C10  C9   C8   180.00   0.0  0
 V7P  CONST_16  N6   C7   C8   C9     0.00   0.0  0
 V7P  CONST_17  N6   C5   C10  C9     0.00   0.0  0
 V7P  CONST_18  N6   C5   C10  C11  180.00   0.0  0
 V7P  CONST_19  F1   C2   C3   C4   180.00   0.0  0
 V7P  CONST_20  CB   C9   C10  C5   180.00   0.0  0
 V7P  CONST_21  CB   C9   C8   C7   180.00   0.0  0
 V7P  CONST_22  F1   C2   C11  C10  180.00   0.0  0
 V7P  CONST_23  CB   C9   C10  C11    0.00   0.0  0
 V7P  CONST_24  H2   C4   C3   C2   180.00   0.0  0
 V7P  CONST_25  H5   C11  C2   C3   180.00   0.0  0
 V7P  CONST_26  H3   C7   N6   C5   180.00   0.0  0
 V7P  CONST_27  H1   C3   C4   C5   180.00   0.0  0
 V7P  CONST_28  H4   C8   C9   C10  180.00   0.0  0
 V7P  Var_01    CA   CB   C9   C8   -81.68  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 V7P  chir_01  CA  CB  C  N  negativ

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
 V7P  plan-1  C2   0.020
 V7P  plan-1  C3   0.020
 V7P  plan-1  C4   0.020
 V7P  plan-1  C5   0.020
 V7P  plan-1  C7   0.020
 V7P  plan-1  C8   0.020
 V7P  plan-1  C9   0.020
 V7P  plan-1  C10  0.020
 V7P  plan-1  C11  0.020
 V7P  plan-1  F1   0.020
 V7P  plan-1  N6   0.020
 V7P  plan-1  CB   0.020
 V7P  plan-1  H1   0.020
 V7P  plan-1  H2   0.020
 V7P  plan-1  H3   0.020
 V7P  plan-1  H4   0.020
 V7P  plan-1  H5   0.020
 V7P  plan-2  C    0.020
 V7P  plan-2  O    0.020
 V7P  plan-2  CA   0.020
 V7P  plan-2  H6   0.020

