# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 07:48:52 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cccc2C(=O)C(=O)Nc12
#
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
 72U  72U  'methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate'  ligand  22  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_72U
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
 72U  C14  C  CH3   0  -0.425  -4.4569   0.7651   0.0003
 72U  O13  O  O2    0  -0.453  -3.2972  -0.0716   0.0011
 72U  C10  C  C     0   0.640  -2.1183   0.5162   0.0001
 72U  O15  O  O     0  -0.457  -1.9650   1.7173  -0.0008
 72U  C5   C  CR6   0  -0.123  -0.9951  -0.4440   0.0013
 72U  C4   C  CR16  0  -0.271  -1.1871  -1.8335  -0.0075
 72U  C3   C  CR16  0  -0.254  -0.1289  -2.7287  -0.0046
 72U  C2   C  CR16  0  -0.269   1.1791  -2.2585   0.0070
 72U  C1   C  CR56  0  -0.076   1.3867  -0.8930   0.0147
 72U  C6   C  CR56  0   0.431   0.3180   0.0123   0.0123
 72U  N7   N  NR15  0  -0.768   0.7864   1.3165   0.0238
 72U  C8   C  CR5   0   0.456   2.1453   1.3675   0.0303
 72U  O11  O  O     0  -0.388   2.8565   2.3374   0.0389
 72U  C9   C  CR5   0   0.255   2.6142  -0.1097   0.0256
 72U  O12  O  O     0  -0.331   3.7671  -0.4473   0.0302
 72U  H1   H  HCH3  0   0.258  -5.3072   0.0905  -0.0030
 72U  H2   H  HCH3  0   0.246  -4.4923   1.3909   0.8913
 72U  H3   H  HCH3  0   0.246  -4.4881   1.3952  -0.8876
 72U  H4   H  HCR6  0   0.286  -2.1948  -2.2247  -0.0176
 72U  H5   H  HCR6  0   0.280  -0.3256  -3.7911  -0.0101
 72U  H6   H  HCR6  0   0.287   2.0172  -2.9428   0.0096
 72U  H7   H  HNR5  0   0.430   0.1764   2.1214   0.0182

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
 72U  C3   C4   aromatic  1.386  0.020  1.386
 72U  C3   C2   aromatic  1.390  0.020  1.390
 72U  C4   C5   aromatic  1.403  0.020  1.403
 72U  O15  C10  double    1.211  0.020  1.211
 72U  C2   C1   aromatic  1.381  0.020  1.381
 72U  C5   C10  single    1.478  0.020  1.478
 72U  C5   C6   aromatic  1.390  0.020  1.390
 72U  C10  O13  single    1.317  0.020  1.317
 72U  C1   C6   aromatic  1.401  0.020  1.401
 72U  C1   C9   single    1.456  0.020  1.456
 72U  C6   N7   single    1.386  0.020  1.386
 72U  O13  C14  single    1.430  0.020  1.430
 72U  O12  C9   double    1.201  0.020  1.201
 72U  C9   C8   single    1.550  0.020  1.550
 72U  N7   C8   single    1.360  0.020  1.360
 72U  C8   O11  double    1.203  0.020  1.203
 72U  C14  H1   single    0.970  0.020  1.090
 72U  C14  H2   single    0.970  0.020  1.090
 72U  C14  H3   single    0.970  0.020  1.090
 72U  C4   H4   single    0.930  0.020  1.080
 72U  C3   H5   single    0.930  0.020  1.080
 72U  C2   H6   single    0.930  0.020  1.080
 72U  N7   H7   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
 72U  H3   C14  H2   109.48  3.000
 72U  H3   C14  H1   109.54  3.000
 72U  H2   C14  H1   109.52  3.000
 72U  H3   C14  O13  111.24  3.000
 72U  H2   C14  O13  111.22  3.000
 72U  H1   C14  O13  105.76  3.000
 72U  C10  O13  C14  117.69  3.000
 72U  C5   C10  O15  123.25  3.000
 72U  C5   C10  O13  112.97  3.000
 72U  O15  C10  O13  123.77  3.000
 72U  C6   C5   C4   117.03  3.000
 72U  C6   C5   C10  120.31  3.000
 72U  C4   C5   C10  122.66  3.000
 72U  H4   C4   C3   118.55  3.000
 72U  H4   C4   C5   119.08  3.000
 72U  C3   C4   C5   122.36  3.000
 72U  H5   C3   C2   120.26  3.000
 72U  H5   C3   C4   119.74  3.000
 72U  C2   C3   C4   120.00  3.000
 72U  H6   C2   C1   120.58  3.000
 72U  H6   C2   C3   121.00  3.000
 72U  C1   C2   C3   118.42  3.000
 72U  C9   C1   C6   107.19  3.000
 72U  C9   C1   C2   131.19  3.000
 72U  C6   C1   C2   121.63  3.000
 72U  N7   C6   C1   110.52  3.000
 72U  N7   C6   C5   128.92  3.000
 72U  C1   C6   C5   120.56  3.000
 72U  H7   N7   C8   125.01  3.000
 72U  H7   N7   C6   123.08  3.000
 72U  C8   N7   C6   111.90  3.000
 72U  C9   C8   O11  126.14  3.000
 72U  O11  C8   N7   128.40  3.000
 72U  C9   C8   N7   105.46  3.000
 72U  O12  C9   C8   123.93  3.000
 72U  C8   C9   C1   104.93  3.000
 72U  O12  C9   C1   131.14  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
 72U  CONST_01  C2   C3   C4   C5     0.00   0.0  0
 72U  CONST_02  C2   C1   C6   C5     0.00   0.0  0
 72U  CONST_03  C1   C2   C3   C4     0.00   0.0  0
 72U  CONST_04  C1   C6   C5   C4     0.00   0.0  0
 72U  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 72U  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 72U  CONST_07  C9   C8   N7   C6     0.00   0.0  0
 72U  CONST_08  C3   C4   C5   C10  180.00   0.0  0
 72U  CONST_09  C1   C6   C5   C10  180.00   0.0  0
 72U  CONST_10  N7   C6   C5   C10    0.00   0.0  0
 72U  CONST_11  O11  C8   N7   C6   180.00   0.0  0
 72U  CONST_12  H5   C3   C4   C5   180.00   0.0  0
 72U  CONST_13  H6   C2   C3   C4   180.00   0.0  0
 72U  CONST_14  H4   C4   C3   C2   180.00   0.0  0
 72U  CONST_15  H7   N7   C8   C9   180.00   0.0  0
 72U  Var_01    C4   C5   C10  O13    0.53  30.0  2
 72U  Var_02    C5   C10  O13  C14  179.99  30.0  1
 72U  Var_03    H1   C14  O13  C10  179.76  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
 72U  plan-1  C10  0.020
 72U  plan-1  C5   0.020
 72U  plan-1  C4   0.020
 72U  plan-1  C3   0.020
 72U  plan-1  C2   0.020
 72U  plan-1  C1   0.020
 72U  plan-1  C6   0.020
 72U  plan-1  N7   0.020
 72U  plan-1  C8   0.020
 72U  plan-1  O11  0.020
 72U  plan-1  C9   0.020
 72U  plan-1  O12  0.020
 72U  plan-1  H4   0.020
 72U  plan-1  H5   0.020
 72U  plan-1  H6   0.020
 72U  plan-1  H7   0.020
 72U  plan-2  O13  0.020
 72U  plan-2  C10  0.020
 72U  plan-2  O15  0.020
 72U  plan-2  C5   0.020

