# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:37:25 2021
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-azanylidene-~{N}-(3-ethylphenyl)-8-oxidanyl-chromene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(NC(=O)C2=Cc3cccc(O)c3OC2=N)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
 FJU  FJU  2-azanylidene-~{N}-(3-ethylphenyl)-8-oxidanyl-chromene-3-carboxamide  ligand  39  23  .  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_FJU
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
 FJU  C00  C  CR16  0  -0.343  -25.0264   1.8202  -40.2165
 FJU  C01  C  CR16  0  -0.247  -24.4180   3.0486  -40.0535
 FJU  C02  C  CR16  0  -0.349  -23.2508   3.1693  -39.3035
 FJU  C03  C  CR6   0   0.304  -22.6692   2.0615  -38.7017
 FJU  C04  C  CR16  0  -0.231  -26.3381  -7.2777  -39.2103
 FJU  C05  C  CR16  0  -0.323  -25.5841  -8.1081  -38.3982
 FJU  C06  C  CR6   0   0.147  -24.5025  -7.5906  -37.6860
 FJU  C07  C  CR16  0  -0.433  -24.2086  -6.2416  -37.8121
 FJU  C08  C  CR16  0  -0.337  -26.0464  -5.9251  -39.3374
 FJU  C09  C  CR6   0   0.407  -24.9670  -5.3956  -38.6295
 FJU  C14  C  CR6   0  -0.258  -24.4474  -1.6925  -39.1210
 FJU  C15  C  CR16  0  -0.162  -25.0127  -0.6234  -39.7195
 FJU  C16  C  CR66  0   0.056  -24.4575   0.6930  -39.6178
 FJU  C17  C  CR66  0   0.286  -23.2929   0.8259  -38.8733
 FJU  C19  C  CR6   0   0.536  -23.2181  -1.5061  -38.3456
 FJU  C21  C  CH3   0  -0.654  -24.4019  -8.6624  -35.4163
 FJU  N01  N  NH1   0  -0.796  -24.5585  -4.0613  -38.6705
 FJU  N02  N  N     0  -0.697  -22.6150  -2.4458  -37.7501
 FJU  O01  O  O     0  -0.484  -22.7161  -0.2462  -38.2801
 FJU  O02  O  OH1   0  -0.619  -21.5453   2.2189  -37.9845
 FJU  O04  O  O     0  -0.472  -26.1508  -3.0873  -39.9714
 FJU  H1   H  HCR6  0   0.271  -25.9327   1.7171  -40.7982
 FJU  H2   H  HCR6  0   0.271  -24.8441   3.9312  -40.5101
 FJU  H3   H  HCR6  0   0.284  -22.7811   4.1368  -39.1791
 FJU  H4   H  HCR6  0   0.254  -27.1748  -7.6851  -39.7637
 FJU  H5   H  HCR6  0   0.246  -25.8319  -9.1598  -38.3167
 FJU  H6   H  HCR6  0   0.256  -23.3669  -5.8314  -37.2630
 FJU  H7   H  HCR6  0   0.275  -26.6496  -5.3065  -39.9800
 FJU  H8   H  HCR6  0   0.289  -25.9183  -0.7539  -40.2981
 FJU  H9   H  HCH2  0   0.241  -23.5408  -9.4410  -37.2294
 FJU  H10  H  HCH2  0   0.240  -22.7165  -8.0307  -36.5986
 FJU  H11  H  HCH3  0   0.232  -23.8124  -9.3033  -34.7600
 FJU  H12  H  HCH3  0   0.226  -24.5496  -7.7077  -34.9100
 FJU  H13  H  HCH3  0   0.225  -25.3814  -9.1254  -35.5438
 FJU  H14  H  HNH1  0   0.446  -23.7076  -3.8253  -38.1486
 FJU  H15  H  H     0   0.370  -21.7770  -2.1517  -37.2602
 FJU  H17  H  HOH1  0   0.479  -21.2229   1.3770  -37.6416
 FJU  C13  C  C     0   0.570  -25.1343  -3.0179  -39.2966
 FJU  C20  C  CH2   0  -0.504  -23.7040  -8.4674  -36.7613

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
 FJU  O02  C03  single    1.343  0.020  1.343
 FJU  C03  C02  aromatic  1.388  0.020  1.388
 FJU  C03  C17  aromatic  1.395  0.020  1.395
 FJU  C04  C08  aromatic  1.390  0.020  1.390
 FJU  C04  C05  aromatic  1.385  0.020  1.385
 FJU  O01  C17  single    1.354  0.020  1.354
 FJU  O01  C19  single    1.358  0.020  1.358
 FJU  C02  C01  aromatic  1.393  0.020  1.393
 FJU  N02  C19  double    1.265  0.020  1.265
 FJU  C17  C16  aromatic  1.389  0.020  1.389
 FJU  C08  C09  aromatic  1.395  0.020  1.395
 FJU  C19  C14  single    1.465  0.020  1.465
 FJU  C05  C06  aromatic  1.395  0.020  1.395
 FJU  C01  C00  aromatic  1.380  0.020  1.380
 FJU  C16  C00  aromatic  1.397  0.020  1.397
 FJU  C16  C15  single    1.432  0.020  1.432
 FJU  C14  C15  double    1.349  0.020  1.349
 FJU  C14  C13  single    1.503  0.020  1.503
 FJU  C09  N01  single    1.396  0.020  1.396
 FJU  C09  C07  aromatic  1.400  0.020  1.400
 FJU  C13  N01  single    1.346  0.020  1.346
 FJU  C13  O04  double    1.222  0.020  1.222
 FJU  C06  C07  aromatic  1.386  0.020  1.386
 FJU  C06  C20  single    1.504  0.020  1.504
 FJU  C20  C21  single    1.528  0.020  1.528
 FJU  C00  H1   single    0.930  0.020  1.080
 FJU  C01  H2   single    0.930  0.020  1.080
 FJU  C02  H3   single    0.930  0.020  1.080
 FJU  C04  H4   single    0.930  0.020  1.080
 FJU  C05  H5   single    0.930  0.020  1.080
 FJU  C07  H6   single    0.930  0.020  1.080
 FJU  C08  H7   single    0.930  0.020  1.080
 FJU  C15  H8   single    0.930  0.020  1.080
 FJU  C20  H9   single    0.970  0.020  1.090
 FJU  C20  H10  single    0.970  0.020  1.090
 FJU  C21  H11  single    0.970  0.020  1.090
 FJU  C21  H12  single    0.970  0.020  1.090
 FJU  C21  H13  single    0.970  0.020  1.090
 FJU  N01  H14  single    0.860  0.020  1.020
 FJU  N02  H15  single    0.890  0.020  1.040
 FJU  O02  H17  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
 FJU  H1   C00  C16  119.64  3.000
 FJU  H1   C00  C01  121.16  3.000
 FJU  C16  C00  C01  119.20  3.000
 FJU  H2   C01  C02  119.15  3.000
 FJU  H2   C01  C00  120.19  3.000
 FJU  C02  C01  C00  120.67  3.000
 FJU  H3   C02  C03  118.78  3.000
 FJU  H3   C02  C01  120.19  3.000
 FJU  C03  C02  C01  121.02  3.000
 FJU  O02  C03  C17  122.95  3.000
 FJU  C17  C03  C02  117.79  3.000
 FJU  O02  C03  C02  119.26  3.000
 FJU  H4   C04  C08  118.80  3.000
 FJU  H4   C04  C05  119.66  3.000
 FJU  C08  C04  C05  121.53  3.000
 FJU  H5   C05  C06  119.94  3.000
 FJU  H5   C05  C04  120.11  3.000
 FJU  C06  C05  C04  119.96  3.000
 FJU  C20  C06  C07  120.71  3.000
 FJU  C20  C06  C05  120.63  3.000
 FJU  C07  C06  C05  118.62  3.000
 FJU  H6   C07  C09  119.16  3.000
 FJU  H6   C07  C06  119.08  3.000
 FJU  C09  C07  C06  121.76  3.000
 FJU  H7   C08  C09  121.21  3.000
 FJU  H7   C08  C04  119.75  3.000
 FJU  C09  C08  C04  119.04  3.000
 FJU  N01  C09  C08  125.05  3.000
 FJU  N01  C09  C07  115.87  3.000
 FJU  C08  C09  C07  119.09  3.000
 FJU  C19  C14  C15  119.03  3.000
 FJU  C15  C14  C13  117.09  3.000
 FJU  C19  C14  C13  123.88  3.000
 FJU  H8   C15  C16  118.23  3.000
 FJU  H8   C15  C14  119.47  3.000
 FJU  C16  C15  C14  122.30  3.000
 FJU  C17  C16  C15  116.81  3.000
 FJU  C15  C16  C00  123.59  3.000
 FJU  C17  C16  C00  119.60  3.000
 FJU  O01  C17  C16  121.09  3.000
 FJU  C16  C17  C03  121.72  3.000
 FJU  O01  C17  C03  117.19  3.000
 FJU  O01  C19  N02  119.35  3.000
 FJU  N02  C19  C14  123.66  3.000
 FJU  O01  C19  C14  116.99  3.000
 FJU  H13  C21  H12  107.71  3.000
 FJU  H13  C21  H11  107.83  3.000
 FJU  H12  C21  H11  107.96  3.000
 FJU  H13  C21  C20  111.19  3.000
 FJU  H12  C21  C20  111.03  3.000
 FJU  H11  C21  C20  110.97  3.000
 FJU  H14  N01  C13  114.40  3.000
 FJU  H14  N01  C09  116.60  3.000
 FJU  C13  N01  C09  129.00  3.000
 FJU  H15  N02  C19  113.93  3.000
 FJU  C19  O01  C17  123.77  3.000
 FJU  H17  O02  C03  111.56  3.000
 FJU  O04  C13  N01  124.65  3.000
 FJU  O04  C13  C14  119.65  3.000
 FJU  N01  C13  C14  115.70  3.000
 FJU  H10  C20  H9   106.57  3.000
 FJU  H10  C20  C21  109.45  3.000
 FJU  H9   C20  C21  109.37  3.000
 FJU  H10  C20  C06  109.79  3.000
 FJU  H9   C20  C06  109.60  3.000
 FJU  C21  C20  C06  111.91  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
 FJU  CONST_01  C03  C02  C01  C00     0.00   0.0  0
 FJU  CONST_02  C03  C17  C16  C00     0.00   0.0  0
 FJU  CONST_03  C17  C03  C02  C01     0.00   0.0  0
 FJU  CONST_04  C17  C16  C00  C01     0.00   0.0  0
 FJU  CONST_05  C16  C17  C03  C02     0.00   0.0  0
 FJU  CONST_06  C16  C00  C01  C02     0.00   0.0  0
 FJU  CONST_07  C07  C09  C08  C04     0.00   0.0  0
 FJU  CONST_08  C07  C06  C05  C04     0.00   0.0  0
 FJU  CONST_09  C09  C08  C04  C05     0.00   0.0  0
 FJU  CONST_10  C09  C07  C06  C05     0.00   0.0  0
 FJU  CONST_11  C08  C04  C05  C06     0.00   0.0  0
 FJU  CONST_12  C08  C09  C07  C06     0.00   0.0  0
 FJU  CONST_13  O02  C03  C02  C01   180.00   0.0  0
 FJU  CONST_14  N01  C09  C08  C04   180.00   0.0  0
 FJU  CONST_15  C20  C06  C05  C04   180.00   0.0  0
 FJU  CONST_16  N01  C09  C07  C06   180.00   0.0  0
 FJU  CONST_17  C20  C06  C07  C09   180.00   0.0  0
 FJU  CONST_18  O02  C03  C17  C16   180.00   0.0  0
 FJU  CONST_19  O02  C03  C17  O01     0.00   0.0  0
 FJU  CONST_20  H3   C02  C01  C00   180.00   0.0  0
 FJU  CONST_21  H1   C00  C01  C02   180.00   0.0  0
 FJU  CONST_22  H2   C01  C02  C03   180.00   0.0  0
 FJU  CONST_23  H7   C08  C04  C05   180.00   0.0  0
 FJU  CONST_24  H6   C07  C06  C05   180.00   0.0  0
 FJU  CONST_25  H4   C04  C05  C06   180.00   0.0  0
 FJU  CONST_26  H5   C05  C06  C07   180.00   0.0  0
 FJU  CONST_27  C14  C13  N01  C09   180.00   0.0  0
 FJU  CONST_28  C13  N01  C09  C07   180.00   0.0  0
 FJU  CONST_29  C13  N01  C09  C08     0.00   0.0  0
 FJU  CONST_30  H14  N01  C09  C07     0.00   0.0  0
 FJU  CONST_31  O04  C13  N01  C09     0.00   0.0  0
 FJU  Var_01    C14  C15  C16  C00  -179.43  30.0  1
 FJU  Var_02    O01  C19  C14  C15    -0.12  30.0  1
 FJU  Var_03    C19  C14  C15  C16    -0.37  30.0  1
 FJU  Var_04    C21  C20  C06  C05   -79.74  30.0  2
 FJU  Var_05    N01  C13  C14  C15  -178.99  30.0  2
 FJU  Var_06    H11  C21  C20  C06   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
 FJU  plan-1  C04  0.020
 FJU  plan-1  C05  0.020
 FJU  plan-1  C06  0.020
 FJU  plan-1  C07  0.020
 FJU  plan-1  C08  0.020
 FJU  plan-1  C09  0.020
 FJU  plan-1  N01  0.020
 FJU  plan-1  H4   0.020
 FJU  plan-1  H5   0.020
 FJU  plan-1  H6   0.020
 FJU  plan-1  H7   0.020
 FJU  plan-1  C20  0.020
 FJU  plan-2  C00  0.020
 FJU  plan-2  C01  0.020
 FJU  plan-2  C02  0.020
 FJU  plan-2  C03  0.020
 FJU  plan-2  C15  0.020
 FJU  plan-2  C16  0.020
 FJU  plan-2  C17  0.020
 FJU  plan-2  O01  0.020
 FJU  plan-2  O02  0.020
 FJU  plan-2  H1   0.020
 FJU  plan-2  H2   0.020
 FJU  plan-2  H3   0.020
 FJU  plan-3  C09  0.020
 FJU  plan-3  C14  0.020
 FJU  plan-3  N01  0.020
 FJU  plan-3  O04  0.020
 FJU  plan-3  H14  0.020
 FJU  plan-3  C13  0.020
 FJU  plan-4  C14  0.020
 FJU  plan-4  C19  0.020
 FJU  plan-4  N02  0.020
 FJU  plan-4  O01  0.020
 FJU  plan-4  H15  0.020

