# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 21:27:12 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)c1
#
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
 V48  V48  '(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate'  ligand  36  23  .  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_V48
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
 V48  C01  C  CH3    0  -0.435  -15.8092  -11.4165  -0.0188
 V48  C03  C  CR6    0   0.398  -16.1724  -13.7202  -0.4506
 V48  C04  C  CR16   0  -0.394  -17.0488  -14.8069  -0.3922
 V48  C05  C  CR6    0   0.149  -16.6628  -16.0524  -0.8568
 V48  C06  C  CH2    0  -0.698  -17.6091  -17.2153  -0.7947
 V48  C07  C  C      0   0.597  -17.3866  -18.0700   0.4200
 V48  C09  C  CR6    0   0.424  -17.8819  -20.1834   1.2670
 V48  C10  C  CR6    0   0.188  -16.8993  -21.1647   1.1726
 V48  C14  C  CR16   0  -0.263  -16.7959  -22.1732   2.1222
 V48  C15  C  CR16   0  -0.266  -17.6658  -22.1911   3.1924
 V48  C16  C  CR6    0   0.004  -18.6538  -21.2156   3.2947
 V48  C17  C  C1     0   0.131  -19.6159  -21.2204   4.4197
 V48  C18  C  CR16   0  -0.343  -18.7615  -20.2202   2.3334
 V48  C20  C  CR16   0  -0.312  -15.3839  -16.2263  -1.3847
 V48  C21  C  CR16   0  -0.226  -14.5160  -15.1505  -1.4398
 V48  C22  C  CR16   0  -0.391  -14.8957  -13.8947  -0.9782
 V48  N11  N  N      1   0.348  -15.9603  -21.1786   0.0601
 V48  O02  O  O2     0  -0.468  -16.6485  -12.5523   0.0199
 V48  O08  O  O2     0  -0.488  -18.0504  -19.2495   0.2883
 V48  O12  O  O      0  -0.362  -15.5938  -20.1195  -0.3888
 V48  O13  O  O     -1  -0.356  -15.5947  -22.2564  -0.3376
 V48  O19  O  O      0  -0.385  -16.7553  -17.7957   1.3947
 V48  H1   H  HCH3   0   0.258  -16.3873  -10.5908   0.3889
 V48  H2   H  HCH3   0   0.227  -14.9108  -11.5497   0.5901
 V48  H3   H  HCH3   0   0.227  -15.5082  -11.1640  -1.0389
 V48  H4   H  HCR6   0   0.258  -18.0426  -14.6615   0.0161
 V48  H5   H  HCH2   0   0.319  -18.6495  -16.8757  -0.7684
 V48  H6   H  HCH2   0   0.307  -17.5185  -17.8409  -1.6856
 V48  H7   H  HCR6   0   0.311  -16.0291  -22.9293   2.0306
 V48  H8   H  HCR6   0   0.290  -17.5782  -22.9666   3.9409
 V48  H9   H  H      0   0.215  -20.3462  -20.3938   4.4081
 V48  H12  H  HCR6   0   0.303  -19.5429  -19.4719   2.4031
 V48  H13  H  HCR6   0   0.250  -15.0754  -17.1965  -1.7542
 V48  H14  H  HCR6   0   0.257  -13.5231  -15.2790  -1.8512
 V48  H15  H  HCR6   0   0.278  -14.1926  -13.0755  -1.0418
 V48  O1   O  O      0  -0.352  -19.6189  -22.0531   5.2901

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
 V48  C21  C20  aromatic  1.383  0.020  1.383
 V48  C21  C22  aromatic  1.391  0.020  1.391
 V48  C20  C05  aromatic  1.394  0.020  1.394
 V48  C22  C03  aromatic  1.392  0.020  1.392
 V48  C05  C06  single    1.501  0.020  1.501
 V48  C05  C04  aromatic  1.384  0.020  1.384
 V48  C06  C07  single    1.502  0.020  1.502
 V48  C04  C03  aromatic  1.397  0.020  1.397
 V48  C03  O02  single    1.346  0.020  1.346
 V48  O13  N11  single    1.206  0.020  1.206
 V48  O12  N11  double    1.207  0.020  1.207
 V48  O08  C07  single    1.360  0.020  1.360
 V48  O08  C09  single    1.363  0.020  1.363
 V48  C07  O19  double    1.193  0.020  1.193
 V48  O02  C01  single    1.413  0.020  1.413
 V48  N11  C10  single    1.456  0.020  1.456
 V48  C09  C10  aromatic  1.392  0.020  1.392
 V48  C09  C18  aromatic  1.383  0.020  1.383
 V48  C10  C14  aromatic  1.389  0.020  1.389
 V48  C18  C16  aromatic  1.388  0.020  1.388
 V48  C14  C15  aromatic  1.379  0.020  1.379
 V48  C16  C15  aromatic  1.392  0.020  1.392
 V48  C16  C17  single    1.480  0.020  1.480
 V48  C01  H1   single    0.970  0.020  1.090
 V48  C01  H2   single    0.970  0.020  1.090
 V48  C01  H3   single    0.970  0.020  1.090
 V48  C04  H4   single    0.930  0.020  1.080
 V48  C06  H5   single    0.970  0.020  1.090
 V48  C06  H6   single    0.970  0.020  1.090
 V48  C14  H7   single    0.930  0.020  1.080
 V48  C15  H8   single    0.930  0.020  1.080
 V48  C17  H9   single    0.930  0.020  1.080
 V48  C18  H12  single    0.930  0.020  1.080
 V48  C20  H13  single    0.930  0.020  1.080
 V48  C21  H14  single    0.930  0.020  1.080
 V48  C22  H15  single    0.930  0.020  1.080
 V48  C17  O1   double    1.205  0.020  1.205

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
 V48  H3   C01  H2   108.76  3.000
 V48  H3   C01  H1   108.72  3.000
 V48  H2   C01  H1   108.69  3.000
 V48  H3   C01  O02  112.02  3.000
 V48  H2   C01  O02  112.02  3.000
 V48  H1   C01  O02  106.52  3.000
 V48  O02  C03  C22  124.44  3.000
 V48  O02  C03  C04  115.99  3.000
 V48  C22  C03  C04  119.57  3.000
 V48  H4   C04  C05  120.18  3.000
 V48  H4   C04  C03  119.10  3.000
 V48  C05  C04  C03  120.72  3.000
 V48  C20  C05  C06  119.83  3.000
 V48  C06  C05  C04  120.50  3.000
 V48  C20  C05  C04  119.67  3.000
 V48  H6   C06  H5   106.03  3.000
 V48  H6   C06  C07  108.75  3.000
 V48  H5   C06  C07  107.33  3.000
 V48  H6   C06  C05  110.96  3.000
 V48  H5   C06  C05  111.09  3.000
 V48  C07  C06  C05  112.40  3.000
 V48  O19  C07  O08  122.47  3.000
 V48  O19  C07  C06  127.46  3.000
 V48  O08  C07  C06  110.06  3.000
 V48  O08  C09  C18  119.56  3.000
 V48  C18  C09  C10  118.85  3.000
 V48  O08  C09  C10  121.44  3.000
 V48  N11  C10  C14  117.87  3.000
 V48  C14  C10  C09  121.20  3.000
 V48  N11  C10  C09  120.92  3.000
 V48  H7   C14  C15  120.28  3.000
 V48  H7   C14  C10  120.19  3.000
 V48  C15  C14  C10  119.53  3.000
 V48  H8   C15  C16  120.61  3.000
 V48  H8   C15  C14  119.69  3.000
 V48  C16  C15  C14  119.70  3.000
 V48  C18  C16  C17  118.57  3.000
 V48  C17  C16  C15  120.99  3.000
 V48  C18  C16  C15  120.44  3.000
 V48  O1   C17  H9   121.60  3.000
 V48  O1   C17  C16  123.58  3.000
 V48  H9   C17  C16  114.83  3.000
 V48  H12  C18  C16  120.42  3.000
 V48  H12  C18  C09  119.32  3.000
 V48  C16  C18  C09  120.25  3.000
 V48  H13  C20  C21  120.28  3.000
 V48  H13  C20  C05  120.14  3.000
 V48  C21  C20  C05  119.58  3.000
 V48  H14  C21  C22  118.93  3.000
 V48  H14  C21  C20  119.89  3.000
 V48  C22  C21  C20  121.17  3.000
 V48  H15  C22  C21  119.14  3.000
 V48  H15  C22  C03  121.57  3.000
 V48  C21  C22  C03  119.29  3.000
 V48  O13  N11  O12  124.72  3.000
 V48  O12  N11  C10  118.13  3.000
 V48  O13  N11  C10  117.14  3.000
 V48  C03  O02  C01  118.54  3.000
 V48  C09  O08  C07  117.67  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
 V48  CONST_01  C20  C21  C22  C03     0.00   0.0  0
 V48  CONST_02  C20  C05  C04  C03     0.00   0.0  0
 V48  CONST_03  C21  C20  C05  C04     0.00   0.0  0
 V48  CONST_04  C21  C22  C03  C04     0.00   0.0  0
 V48  CONST_05  C22  C21  C20  C05     0.00   0.0  0
 V48  CONST_06  C22  C03  C04  C05     0.00   0.0  0
 V48  CONST_07  C15  C14  C10  C09     0.00   0.0  0
 V48  CONST_08  C15  C16  C18  C09     0.00   0.0  0
 V48  CONST_09  C16  C18  C09  C10     0.00   0.0  0
 V48  CONST_10  C16  C15  C14  C10     0.00   0.0  0
 V48  CONST_11  C18  C09  C10  C14     0.00   0.0  0
 V48  CONST_12  C18  C16  C15  C14     0.00   0.0  0
 V48  CONST_13  C06  C05  C04  C03   180.00   0.0  0
 V48  CONST_14  O02  C03  C04  C05   180.00   0.0  0
 V48  CONST_15  C21  C20  C05  C06   180.00   0.0  0
 V48  CONST_16  C17  C16  C18  C09   180.00   0.0  0
 V48  CONST_17  O08  C09  C10  C14   180.00   0.0  0
 V48  CONST_18  C17  C16  C15  C14   180.00   0.0  0
 V48  CONST_19  N11  C10  C14  C15   180.00   0.0  0
 V48  CONST_20  O08  C09  C18  C16   180.00   0.0  0
 V48  CONST_21  N11  C10  C09  C18   180.00   0.0  0
 V48  CONST_22  O02  C03  C22  C21   180.00   0.0  0
 V48  CONST_23  H14  C21  C22  C03   180.00   0.0  0
 V48  CONST_24  H13  C20  C05  C04   180.00   0.0  0
 V48  CONST_25  H15  C22  C03  C04   180.00   0.0  0
 V48  CONST_26  H7   C14  C10  C09   180.00   0.0  0
 V48  CONST_27  H12  C18  C09  C10   180.00   0.0  0
 V48  CONST_28  H8   C15  C14  C10   180.00   0.0  0
 V48  CONST_29  H4   C04  C05  C20   180.00   0.0  0
 V48  Var_01    C22  C03  O02  C01     0.10  30.0  2
 V48  Var_02    C07  C06  C05  C04   -96.38  30.0  2
 V48  Var_03    C10  C09  O08  C07   -92.37  30.0  2
 V48  Var_04    O1   C17  C16  C15    -0.84  30.0  2
 V48  Var_05    O08  C07  C06  C05  -166.74  30.0  3
 V48  Var_06    H1   C01  O02  C03   179.15  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
 V48  plan-1  C09  0.020
 V48  plan-1  C10  0.020
 V48  plan-1  C14  0.020
 V48  plan-1  C15  0.020
 V48  plan-1  C16  0.020
 V48  plan-1  C17  0.020
 V48  plan-1  C18  0.020
 V48  plan-1  N11  0.020
 V48  plan-1  O08  0.020
 V48  plan-1  H7   0.020
 V48  plan-1  H8   0.020
 V48  plan-1  H12  0.020
 V48  plan-2  C03  0.020
 V48  plan-2  C04  0.020
 V48  plan-2  C05  0.020
 V48  plan-2  C06  0.020
 V48  plan-2  C20  0.020
 V48  plan-2  C21  0.020
 V48  plan-2  C22  0.020
 V48  plan-2  O02  0.020
 V48  plan-2  H4   0.020
 V48  plan-2  H13  0.020
 V48  plan-2  H14  0.020
 V48  plan-2  H15  0.020
 V48  plan-3  C10  0.020
 V48  plan-3  N11  0.020
 V48  plan-3  O12  0.020
 V48  plan-3  O13  0.020
 V48  plan-4  C06  0.020
 V48  plan-4  C07  0.020
 V48  plan-4  O08  0.020
 V48  plan-4  O19  0.020
 V48  plan-5  C16  0.020
 V48  plan-5  C17  0.020
 V48  plan-5  H9   0.020
 V48  plan-5  O1   0.020

