# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:25:30 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl
#
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
 E0Q  E0Q  '2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid'  ligand  29  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E0Q
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
 E0Q  C15   C   CR6    0   0.516  -2.3925   1.0595  -0.6493
 E0Q  C17   C   C      0  -0.322  -1.7981   2.4355  -0.4532
 E0Q  C01   C   CH3    0  -0.722   3.8854   1.2442   0.9135
 E0Q  C02   C   CR6    0   0.185   2.4946   0.9447   0.4437
 E0Q  C03   C   CR16   0  -0.459   1.4509   1.8157   0.7320
 E0Q  C04   C   CR66   0   0.384   0.1608   1.5263   0.3312
 E0Q  C05   C   CR66   0   0.185  -0.1348   0.3472  -0.3525
 E0Q  C06   C   CR6    0   0.164   0.9085  -0.4830  -0.7766
 E0Q  C07   C   CH3    0  -0.757   0.6768  -1.6277  -1.7185
 E0Q  C08   C   CR6    0  -0.206   2.1940  -0.1757  -0.3263
 E0Q  C11   C   CH2    0  -0.494  -2.0196  -1.2523  -0.2014
 E0Q  C12   C   C      0   0.419  -2.5711  -1.2391   1.2455
 E0Q  N10   N   NR6    0  -0.526  -1.4880   0.0433  -0.6030
 E0Q  O13   O   O      0  -0.584  -2.4181  -0.2011   1.9077
 E0Q  O14   O   OC    -1  -0.614  -3.1018  -2.3079   1.5995
 E0Q  O16   O   O      0  -0.470  -3.5812   0.8853  -0.8363
 E0Q  O18   O   O      0  -0.469  -0.8294   2.4120   0.5789
 E0Q  CL9   CL  CL     0  -0.128   3.5007  -1.2408  -0.7593
 E0Q  H172  H   H      0   0.263  -1.3568   2.7988  -1.3901
 E0Q  H171  H   H      0   0.280  -2.5829   3.1251  -0.1506
 E0Q  H013  H   HCH3   0   0.250   4.5779   1.3594   0.0784
 E0Q  H012  H   HCH3   0   0.252   3.9037   2.1658   1.4923
 E0Q  H011  H   HCH3   0   0.251   4.2752   0.4443   1.5447
 E0Q  H031  H   HCR6   0   0.269   1.6448   2.7276   1.2835
 E0Q  H072  H   HCH3   0   0.265  -0.2746  -1.5308  -2.2367
 E0Q  H071  H   HCH3   0   0.265   1.4580  -1.6588  -2.4768
 E0Q  H073  H   HCH3   0   0.261   0.6877  -2.5939  -1.2107
 E0Q  H111  H   HCH2   0   0.280  -1.2328  -2.0005  -0.2567
 E0Q  H112  H   HCH2   0   0.264  -2.7945  -1.5684  -0.8996

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
 E0Q  C17  O18   single    1.416  0.020  1.416
 E0Q  C17  C15   single    1.512  0.020  1.512
 E0Q  O18  C04   single    1.351  0.020  1.351
 E0Q  C03  C04   aromatic  1.382  0.020  1.382
 E0Q  C03  C02   aromatic  1.390  0.020  1.390
 E0Q  C04  C05   aromatic  1.395  0.020  1.395
 E0Q  O16  C15   double    1.216  0.020  1.216
 E0Q  C15  N10   single    1.361  0.020  1.361
 E0Q  C01  C02   single    1.498  0.020  1.498
 E0Q  C02  C08   aromatic  1.392  0.020  1.392
 E0Q  C05  N10   single    1.409  0.020  1.409
 E0Q  C05  C06   aromatic  1.399  0.020  1.399
 E0Q  N10  C11   single    1.457  0.020  1.457
 E0Q  C08  C06   aromatic  1.396  0.020  1.396
 E0Q  C08  CL9   single    1.741  0.020  1.741
 E0Q  C06  C07   single    1.500  0.020  1.500
 E0Q  C11  C12   single    1.549  0.020  1.549
 E0Q  O13  C12   deloc     1.241  0.020  1.241
 E0Q  C12  O14   deloc     1.245  0.020  1.245
 E0Q  C17  H172  single    0.970  0.020  1.090
 E0Q  C17  H171  single    0.970  0.020  1.090
 E0Q  C01  H013  single    0.970  0.020  1.090
 E0Q  C01  H012  single    0.970  0.020  1.090
 E0Q  C01  H011  single    0.970  0.020  1.090
 E0Q  C03  H031  single    0.930  0.020  1.080
 E0Q  C07  H072  single    0.970  0.020  1.090
 E0Q  C07  H071  single    0.970  0.020  1.090
 E0Q  C07  H073  single    0.970  0.020  1.090
 E0Q  C11  H111  single    0.970  0.020  1.090
 E0Q  C11  H112  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
 E0Q  O16   C15  N10   123.22  3.000
 E0Q  N10   C15  C17   114.45  3.000
 E0Q  O16   C15  C17   122.33  3.000
 E0Q  H171  C17  H172  108.52  3.000
 E0Q  H171  C17  O18   107.54  3.000
 E0Q  H172  C17  O18   110.66  3.000
 E0Q  H171  C17  C15   109.24  3.000
 E0Q  H172  C17  C15   110.41  3.000
 E0Q  O18   C17  C15   110.40  3.000
 E0Q  H011  C01  H012  107.88  3.000
 E0Q  H011  C01  H013  107.06  3.000
 E0Q  H012  C01  H013  107.88  3.000
 E0Q  H011  C01  C02   111.50  3.000
 E0Q  H012  C01  C02   110.59  3.000
 E0Q  H013  C01  C02   111.73  3.000
 E0Q  C08   C02  C03   117.19  3.000
 E0Q  C08   C02  C01   122.32  3.000
 E0Q  C03   C02  C01   120.45  3.000
 E0Q  H031  C03  C04   119.42  3.000
 E0Q  H031  C03  C02   119.92  3.000
 E0Q  C04   C03  C02   120.65  3.000
 E0Q  O18   C04  C05   119.25  3.000
 E0Q  C05   C04  C03   121.15  3.000
 E0Q  O18   C04  C03   119.58  3.000
 E0Q  N10   C05  C06   122.29  3.000
 E0Q  C06   C05  C04   119.48  3.000
 E0Q  N10   C05  C04   118.22  3.000
 E0Q  C08   C06  C07   120.83  3.000
 E0Q  C07   C06  C05   121.86  3.000
 E0Q  C08   C06  C05   117.27  3.000
 E0Q  H073  C07  H071  106.94  3.000
 E0Q  H073  C07  H072  108.01  3.000
 E0Q  H071  C07  H072  107.35  3.000
 E0Q  H073  C07  C06   112.44  3.000
 E0Q  H071  C07  C06   110.37  3.000
 E0Q  H072  C07  C06   111.48  3.000
 E0Q  CL9   C08  C06   118.44  3.000
 E0Q  CL9   C08  C02   117.90  3.000
 E0Q  C06   C08  C02   123.65  3.000
 E0Q  H112  C11  H111  106.40  3.000
 E0Q  H112  C11  N10   109.93  3.000
 E0Q  H111  C11  N10   109.52  3.000
 E0Q  H112  C11  C12   110.35  3.000
 E0Q  H111  C11  C12   108.12  3.000
 E0Q  N10   C11  C12   112.33  3.000
 E0Q  O14   C12  O13   128.26  3.000
 E0Q  O14   C12  C11   114.22  3.000
 E0Q  O13   C12  C11   117.51  3.000
 E0Q  C11   N10  C05   119.54  3.000
 E0Q  C11   N10  C15   115.52  3.000
 E0Q  C05   N10  C15   118.89  3.000
 E0Q  C04   O18  C17   112.25  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
 E0Q  CONST_01  C05   C04  C03  C02     0.00   0.0  0
 E0Q  CONST_02  C05   C06  C08  C02     0.00   0.0  0
 E0Q  CONST_03  C06   C05  C04  C03     0.00   0.0  0
 E0Q  CONST_04  C06   C08  C02  C03     0.00   0.0  0
 E0Q  CONST_05  C08   C02  C03  C04     0.00   0.0  0
 E0Q  CONST_06  C08   C06  C05  C04     0.00   0.0  0
 E0Q  CONST_07  C05   N10  C15  C17     0.00   0.0  0
 E0Q  CONST_08  C04   C03  C02  C01   180.00   0.0  0
 E0Q  CONST_09  C06   C08  C02  C01   180.00   0.0  0
 E0Q  CONST_10  C07   C06  C08  C02   180.00   0.0  0
 E0Q  CONST_11  CL9   C08  C02  C03   180.00   0.0  0
 E0Q  CONST_12  C07   C06  C05  C04   180.00   0.0  0
 E0Q  CONST_13  CL9   C08  C06  C05   180.00   0.0  0
 E0Q  CONST_14  N10   C05  C06  C07     0.00   0.0  0
 E0Q  CONST_16  O16   C15  N10  C05   180.00   0.0  0
 E0Q  CONST_17  H031  C03  C04  C05   180.00   0.0  0
 E0Q  Var_01    C04   C05  N10  C15    24.48  30.0  1
 E0Q  Var_02    C03   C04  O18  C17   145.09  30.0  1
 E0Q  Var_03    O18   C17  C15  N10   -41.80  30.0  1
 E0Q  Var_04    H172  C17  O18  C04   -64.88  30.0  1
 E0Q  Var_05    C12   C11  N10  C15   -63.31  30.0  3
 E0Q  Var_06    H013  C01  C02  C03  -118.47  30.0  2
 E0Q  Var_07    H072  C07  C06  C05    17.46  30.0  2
 E0Q  Var_08    O13   C12  C11  N10    -4.92  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
 E0Q  plan-1  C15   0.020
 E0Q  plan-1  C17   0.020
 E0Q  plan-1  C05   0.020
 E0Q  plan-1  C11   0.020
 E0Q  plan-1  N10   0.020
 E0Q  plan-1  O16   0.020
 E0Q  plan-2  C01   0.020
 E0Q  plan-2  C02   0.020
 E0Q  plan-2  C03   0.020
 E0Q  plan-2  C04   0.020
 E0Q  plan-2  C05   0.020
 E0Q  plan-2  C06   0.020
 E0Q  plan-2  C07   0.020
 E0Q  plan-2  C08   0.020
 E0Q  plan-2  N10   0.020
 E0Q  plan-2  O18   0.020
 E0Q  plan-2  CL9   0.020
 E0Q  plan-2  H031  0.020
 E0Q  plan-3  C11   0.020
 E0Q  plan-3  C12   0.020
 E0Q  plan-3  O13   0.020
 E0Q  plan-3  O14   0.020

