# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 04:20:32 2021
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-azanylidene-~{N}-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)C2=Cc3cccc(O)c3OC2=N)cc1
#
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
 FJR  FJR  2-azanylidene-~{N}-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide  ligand  36  22  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FJR
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
 FJR  C00  C  CR16  0  -0.343  -25.0030    1.6093  -37.8886
 FJR  C01  C  CR16  0  -0.247  -24.6229    2.8204  -38.4312
 FJR  C02  C  CR16  0  -0.349  -23.7272    2.8717  -39.4965
 FJR  C03  C  CR6   0   0.304  -23.1934    1.7106  -40.0390
 FJR  C04  C  CR16  0  -0.278  -23.9489   -8.0485  -38.7277
 FJR  C05  C  CR6   0   0.082  -24.6887   -8.5243  -37.6449
 FJR  C06  C  CR16  0  -0.293  -25.2798   -7.5804  -36.8142
 FJR  C07  C  CR16  0  -0.303  -25.1534   -6.2131  -37.0322
 FJR  C08  C  CR16  0  -0.349  -23.8114   -6.6940  -38.9623
 FJR  C09  C  CR6   0   0.365  -24.4114   -5.7527  -38.1189
 FJR  C14  C  CR6   0  -0.256  -24.2902   -2.0002  -38.4705
 FJR  C15  C  CR16  0  -0.164  -24.8091   -0.8766  -37.9331
 FJR  C16  C  CR66  0   0.057  -24.4780    0.4288  -38.4212
 FJR  C17  C  CR66  0   0.285  -23.5855    0.4930  -39.4827
 FJR  C19  C  CR6   0   0.535  -23.3557   -1.8853  -39.5933
 FJR  N01  N  NH1   0  -0.791  -24.2017   -4.4108  -38.4446
 FJR  N02  N  N     0  -0.697  -22.8233   -2.8796  -40.1676
 FJR  O01  O  O     0  -0.484  -23.0599   -0.6320  -40.0236
 FJR  O02  O  OH1   0  -0.619  -22.3321    1.8008  -41.0648
 FJR  O04  O  O     0  -0.474  -25.4907   -3.3171  -36.9219
 FJR  H1   H  HCR6  0   0.271  -25.7000    1.5598  -37.0628
 FJR  H2   H  HCR6  0   0.271  -25.0203    3.7435  -38.0325
 FJR  H3   H  HCR6  0   0.284  -23.4366    3.8259  -39.9174
 FJR  H4   H  HCR6  0   0.250  -23.4703   -8.7477  -39.4034
 FJR  H5   H  HCR6  0   0.248  -25.8603   -7.9127  -35.9613
 FJR  H6   H  HCR6  0   0.275  -25.6330   -5.5272  -36.3540
 FJR  H7   H  HCR6  0   0.263  -23.2344   -6.3584  -39.8165
 FJR  H8   H  HCR6  0   0.289  -25.5026   -0.9532  -37.1054
 FJR  H9   H  HCH3  0   0.245  -23.8711  -10.4422  -37.1073
 FJR  H10  H  HCH3  0   0.243  -25.5327  -10.1951  -36.5827
 FJR  H11  H  HCH3  0   0.244  -25.1763  -10.5255  -38.2766
 FJR  H12  H  HNH1  0   0.444  -23.5759   -4.2229  -39.2356
 FJR  H13  H  H     0   0.370  -22.2052   -2.6302  -40.9320
 FJR  H15  H  HOH1  0   0.479  -22.0374    0.9303  -41.3581
 FJR  C13  C  C     0   0.568  -24.7175   -3.3098  -37.8692
 FJR  C20  C  CH3   0  -0.723  -24.8271   -9.9965  -37.3887

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
 FJR  O02  C03  single    1.343  0.020  1.343
 FJR  C03  C02  aromatic  1.388  0.020  1.388
 FJR  C03  C17  aromatic  1.395  0.020  1.395
 FJR  O01  C17  single    1.354  0.020  1.354
 FJR  O01  C19  single    1.358  0.020  1.358
 FJR  N02  C19  double    1.266  0.020  1.266
 FJR  C02  C01  aromatic  1.393  0.020  1.393
 FJR  C17  C16  aromatic  1.388  0.020  1.388
 FJR  C19  C14  single    1.465  0.020  1.465
 FJR  C08  C04  aromatic  1.382  0.020  1.382
 FJR  C08  C09  aromatic  1.399  0.020  1.399
 FJR  C04  C05  aromatic  1.395  0.020  1.395
 FJR  C01  C00  aromatic  1.380  0.020  1.380
 FJR  C16  C00  aromatic  1.397  0.020  1.397
 FJR  C16  C15  single    1.432  0.020  1.432
 FJR  N01  C09  single    1.397  0.020  1.397
 FJR  N01  C13  single    1.345  0.020  1.345
 FJR  C14  C15  double    1.349  0.020  1.349
 FJR  C14  C13  single    1.503  0.020  1.503
 FJR  C09  C07  aromatic  1.394  0.020  1.394
 FJR  C13  O04  double    1.223  0.020  1.223
 FJR  C05  C20  single    1.501  0.020  1.501
 FJR  C05  C06  aromatic  1.389  0.020  1.389
 FJR  C07  C06  aromatic  1.390  0.020  1.390
 FJR  C00  H1   single    0.930  0.020  1.080
 FJR  C01  H2   single    0.930  0.020  1.080
 FJR  C02  H3   single    0.930  0.020  1.080
 FJR  C04  H4   single    0.930  0.020  1.080
 FJR  C06  H5   single    0.930  0.020  1.080
 FJR  C07  H6   single    0.930  0.020  1.080
 FJR  C08  H7   single    0.930  0.020  1.080
 FJR  C15  H8   single    0.930  0.020  1.080
 FJR  C20  H9   single    0.970  0.020  1.090
 FJR  C20  H10  single    0.970  0.020  1.090
 FJR  C20  H11  single    0.970  0.020  1.090
 FJR  N01  H12  single    0.860  0.020  1.020
 FJR  N02  H13  single    0.890  0.020  1.040
 FJR  O02  H15  single    0.850  0.020  0.980

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
 FJR  H1   C00  C16  119.62  3.000
 FJR  H1   C00  C01  121.17  3.000
 FJR  C16  C00  C01  119.20  3.000
 FJR  H2   C01  C02  119.14  3.000
 FJR  H2   C01  C00  120.19  3.000
 FJR  C02  C01  C00  120.67  3.000
 FJR  H3   C02  C03  118.82  3.000
 FJR  H3   C02  C01  120.16  3.000
 FJR  C03  C02  C01  121.02  3.000
 FJR  O02  C03  C17  122.94  3.000
 FJR  C17  C03  C02  117.78  3.000
 FJR  O02  C03  C02  119.28  3.000
 FJR  H4   C04  C08  118.86  3.000
 FJR  H4   C04  C05  119.88  3.000
 FJR  C08  C04  C05  121.26  3.000
 FJR  C20  C05  C06  121.68  3.000
 FJR  C06  C05  C04  117.26  3.000
 FJR  C20  C05  C04  121.06  3.000
 FJR  H5   C06  C07  118.26  3.000
 FJR  H5   C06  C05  119.35  3.000
 FJR  C07  C06  C05  122.39  3.000
 FJR  H6   C07  C09  121.16  3.000
 FJR  H6   C07  C06  119.14  3.000
 FJR  C09  C07  C06  119.70  3.000
 FJR  H7   C08  C09  119.67  3.000
 FJR  H7   C08  C04  119.36  3.000
 FJR  C09  C08  C04  120.97  3.000
 FJR  N01  C09  C08  116.19  3.000
 FJR  N01  C09  C07  125.38  3.000
 FJR  C08  C09  C07  118.42  3.000
 FJR  C19  C14  C15  119.02  3.000
 FJR  C15  C14  C13  117.19  3.000
 FJR  C19  C14  C13  123.79  3.000
 FJR  H8   C15  C16  118.24  3.000
 FJR  H8   C15  C14  119.47  3.000
 FJR  C16  C15  C14  122.30  3.000
 FJR  C17  C16  C15  116.82  3.000
 FJR  C15  C16  C00  123.58  3.000
 FJR  C17  C16  C00  119.60  3.000
 FJR  O01  C17  C16  121.09  3.000
 FJR  C16  C17  C03  121.73  3.000
 FJR  O01  C17  C03  117.18  3.000
 FJR  O01  C19  N02  119.32  3.000
 FJR  N02  C19  C14  123.67  3.000
 FJR  O01  C19  C14  117.01  3.000
 FJR  H12  N01  C13  114.45  3.000
 FJR  H12  N01  C09  116.57  3.000
 FJR  C13  N01  C09  128.98  3.000
 FJR  H13  N02  C19  113.90  3.000
 FJR  C19  O01  C17  123.76  3.000
 FJR  H15  O02  C03  111.58  3.000
 FJR  O04  C13  N01  124.68  3.000
 FJR  O04  C13  C14  119.66  3.000
 FJR  N01  C13  C14  115.66  3.000
 FJR  H11  C20  H10  107.85  3.000
 FJR  H11  C20  H9   106.98  3.000
 FJR  H10  C20  H9   107.58  3.000
 FJR  H11  C20  C05  111.49  3.000
 FJR  H10  C20  C05  111.40  3.000
 FJR  H9   C20  C05  111.33  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
 FJR  CONST_01  C03  C02  C01  C00    0.00   0.0  0
 FJR  CONST_02  C03  C17  C16  C00    0.00   0.0  0
 FJR  CONST_03  C17  C03  C02  C01    0.00   0.0  0
 FJR  CONST_04  C17  C16  C00  C01    0.00   0.0  0
 FJR  CONST_05  C16  C17  C03  C02    0.00   0.0  0
 FJR  CONST_06  C16  C00  C01  C02    0.00   0.0  0
 FJR  CONST_07  C07  C09  C08  C04    0.00   0.0  0
 FJR  CONST_08  C07  C06  C05  C04    0.00   0.0  0
 FJR  CONST_09  C09  C08  C04  C05    0.00   0.0  0
 FJR  CONST_10  C09  C07  C06  C05    0.00   0.0  0
 FJR  CONST_11  C08  C04  C05  C06    0.00   0.0  0
 FJR  CONST_12  C08  C09  C07  C06    0.00   0.0  0
 FJR  CONST_13  O02  C03  C02  C01  180.00   0.0  0
 FJR  CONST_14  N01  C09  C08  C04  180.00   0.0  0
 FJR  CONST_15  N01  C09  C07  C06  180.00   0.0  0
 FJR  CONST_16  C20  C05  C06  C07  180.00   0.0  0
 FJR  CONST_17  C20  C05  C04  C08  180.00   0.0  0
 FJR  CONST_18  O02  C03  C17  C16  180.00   0.0  0
 FJR  CONST_19  O02  C03  C17  O01    0.00   0.0  0
 FJR  CONST_20  H3   C02  C01  C00  180.00   0.0  0
 FJR  CONST_21  H1   C00  C01  C02  180.00   0.0  0
 FJR  CONST_22  H2   C01  C02  C03  180.00   0.0  0
 FJR  CONST_23  H5   C06  C05  C04  180.00   0.0  0
 FJR  CONST_24  H7   C08  C04  C05  180.00   0.0  0
 FJR  CONST_25  H6   C07  C06  C05  180.00   0.0  0
 FJR  CONST_26  H4   C04  C05  C06  180.00   0.0  0
 FJR  CONST_27  C14  C13  N01  C09  180.00   0.0  0
 FJR  CONST_28  C13  N01  C09  C07    0.00   0.0  0
 FJR  CONST_29  C13  N01  C09  C08  180.00   0.0  0
 FJR  CONST_30  H12  N01  C09  C07  180.00   0.0  0
 FJR  CONST_31  O04  C13  N01  C09    0.00   0.0  0
 FJR  Var_01    C14  C15  C16  C00  179.75  30.0  1
 FJR  Var_02    O01  C19  C14  C15    0.41  30.0  1
 FJR  Var_03    C19  C14  C15  C16   -0.05  30.0  1
 FJR  Var_04    N01  C13  C14  C15  178.78  30.0  2
 FJR  Var_05    H9   C20  C05  C04   66.92  30.0  2

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
 FJR  plan-1  C04  0.020
 FJR  plan-1  C05  0.020
 FJR  plan-1  C06  0.020
 FJR  plan-1  C07  0.020
 FJR  plan-1  C08  0.020
 FJR  plan-1  C09  0.020
 FJR  plan-1  N01  0.020
 FJR  plan-1  H4   0.020
 FJR  plan-1  H5   0.020
 FJR  plan-1  H6   0.020
 FJR  plan-1  H7   0.020
 FJR  plan-1  C20  0.020
 FJR  plan-2  C00  0.020
 FJR  plan-2  C01  0.020
 FJR  plan-2  C02  0.020
 FJR  plan-2  C03  0.020
 FJR  plan-2  C15  0.020
 FJR  plan-2  C16  0.020
 FJR  plan-2  C17  0.020
 FJR  plan-2  O01  0.020
 FJR  plan-2  O02  0.020
 FJR  plan-2  H1   0.020
 FJR  plan-2  H2   0.020
 FJR  plan-2  H3   0.020
 FJR  plan-3  C09  0.020
 FJR  plan-3  C14  0.020
 FJR  plan-3  N01  0.020
 FJR  plan-3  O04  0.020
 FJR  plan-3  H12  0.020
 FJR  plan-3  C13  0.020
 FJR  plan-4  C14  0.020
 FJR  plan-4  C19  0.020
 FJR  plan-4  N02  0.020
 FJR  plan-4  O01  0.020
 FJR  plan-4  H13  0.020

