# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:50:59 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2nc(N)oc2c(c1)c3occc3
#
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
 8WZ  8WZ  7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine  ligand  26  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8WZ
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
 8WZ  C10  C  CR56  0   0.305   0.6313  -0.2578   0.0142
 8WZ  C15  C  CR56  0   0.197   1.9361   0.2267  -0.0525
 8WZ  C01  C  CH3   0  -0.723   1.2900   3.9351   0.0640
 8WZ  C02  C  CR6   0   0.108   1.0741   2.4478   0.0515
 8WZ  C03  C  CR16  0  -0.425  -0.2154   1.9273   0.1175
 8WZ  C04  C  CR6   0  -0.062  -0.4870   0.5488   0.1000
 8WZ  C05  C  CR5   0   0.405  -1.8491   0.0582   0.1684
 8WZ  C06  C  CR15  0  -0.387  -3.0519   0.6948   0.2339
 8WZ  C07  C  CR15  0  -0.329  -4.0436  -0.3260   0.2796
 8WZ  C08  C  CR15  0  -0.005  -3.3731  -1.5012   0.2378
 8WZ  O09  O  O     0  -0.415  -2.0461  -1.2780   0.1708
 8WZ  O11  O  O     0  -0.451   0.7111  -1.6210  -0.0246
 8WZ  C12  C  CR5   0   0.649   2.0343  -1.8805  -0.1117
 8WZ  N13  N  NH2   0  -0.845   2.3882  -3.1695  -0.1172
 8WZ  N14  N  N     0  -0.510   2.8079  -0.8421  -0.1338
 8WZ  C16  C  CR16  0  -0.389   2.1739   1.5900  -0.0349
 8WZ  H1   H  HCH3  0   0.247   1.6998   4.2804  -0.8865
 8WZ  H2   H  HCH3  0   0.245   0.3604   4.4749   0.2386
 8WZ  H3   H  HCH3  0   0.245   1.9968   4.2262   0.8420
 8WZ  H4   H  HCR6  0   0.246  -1.0459   2.6186   0.1885
 8WZ  H5   H  HCR5  0   0.265  -3.2162   1.7600   0.2479
 8WZ  H6   H  HCR5  0   0.268  -5.1121  -0.1980   0.3350
 8WZ  H7   H  HCR5  0   0.280  -3.6889  -2.5316   0.2491
 8WZ  H8   H  HNH2  0   0.414   1.7061  -3.8661  -0.3676
 8WZ  H9   H  HNH2  0   0.414   3.3418  -3.3826  -0.3569
 8WZ  H10  H  HCR6  0   0.252   3.1834   1.9788  -0.0862

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
 8WZ  C01  C02  single    1.503  0.020  1.503
 8WZ  C03  C02  aromatic  1.392  0.020  1.392
 8WZ  C03  C04  aromatic  1.405  0.020  1.405
 8WZ  C02  C16  aromatic  1.397  0.020  1.397
 8WZ  C06  C07  aromatic  1.424  0.020  1.424
 8WZ  C06  C05  aromatic  1.362  0.020  1.362
 8WZ  C07  C08  aromatic  1.354  0.020  1.354
 8WZ  C16  C15  aromatic  1.384  0.020  1.384
 8WZ  C05  C04  single    1.449  0.020  1.449
 8WZ  C05  O09  aromatic  1.351  0.020  1.351
 8WZ  C04  C10  aromatic  1.382  0.020  1.382
 8WZ  C08  O09  aromatic  1.347  0.020  1.347
 8WZ  C15  C10  aromatic  1.393  0.020  1.393
 8WZ  C15  N14  aromatic  1.382  0.020  1.382
 8WZ  C10  O11  aromatic  1.366  0.020  1.366
 8WZ  N14  C12  aromatic  1.295  0.020  1.295
 8WZ  O11  C12  aromatic  1.351  0.020  1.351
 8WZ  C12  N13  single    1.337  0.020  1.337
 8WZ  C01  H1   single    0.970  0.020  1.090
 8WZ  C01  H2   single    0.970  0.020  1.090
 8WZ  C01  H3   single    0.970  0.020  1.090
 8WZ  C03  H4   single    0.930  0.020  1.080
 8WZ  C06  H5   single    0.930  0.020  1.080
 8WZ  C07  H6   single    0.930  0.020  1.080
 8WZ  C08  H7   single    0.930  0.020  1.080
 8WZ  N13  H8   single    0.890  0.020  1.040
 8WZ  N13  H9   single    0.890  0.020  1.040
 8WZ  C16  H10  single    0.930  0.020  1.080

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
 8WZ  O11  C10  C04  129.17  3.000
 8WZ  O11  C10  C15  106.91  3.000
 8WZ  C04  C10  C15  123.91  3.000
 8WZ  C16  C15  N14  130.87  3.000
 8WZ  N14  C15  C10  108.95  3.000
 8WZ  C16  C15  C10  120.18  3.000
 8WZ  H3   C01  H2   107.85  3.000
 8WZ  H3   C01  H1   107.07  3.000
 8WZ  H2   C01  H1   107.66  3.000
 8WZ  H3   C01  C02  111.29  3.000
 8WZ  H2   C01  C02  111.67  3.000
 8WZ  H1   C01  C02  111.09  3.000
 8WZ  C16  C02  C03  120.16  3.000
 8WZ  C16  C02  C01  119.67  3.000
 8WZ  C03  C02  C01  120.18  3.000
 8WZ  H4   C03  C04  118.61  3.000
 8WZ  H4   C03  C02  118.35  3.000
 8WZ  C04  C03  C02  123.05  3.000
 8WZ  C05  C04  C03  120.88  3.000
 8WZ  C05  C04  C10  124.47  3.000
 8WZ  C03  C04  C10  114.65  3.000
 8WZ  O09  C05  C06  109.47  3.000
 8WZ  O09  C05  C04  118.17  3.000
 8WZ  C06  C05  C04  132.36  3.000
 8WZ  H5   C06  C07  127.00  3.000
 8WZ  H5   C06  C05  126.65  3.000
 8WZ  C07  C06  C05  106.35  3.000
 8WZ  H6   C07  C08  126.57  3.000
 8WZ  H6   C07  C06  127.38  3.000
 8WZ  C08  C07  C06  106.04  3.000
 8WZ  H7   C08  O09  116.58  3.000
 8WZ  H7   C08  C07  133.20  3.000
 8WZ  O09  C08  C07  110.22  3.000
 8WZ  C08  O09  C05  107.91  3.000
 8WZ  C12  O11  C10  104.52  3.000
 8WZ  N14  C12  N13  127.95  3.000
 8WZ  N13  C12  O11  116.40  3.000
 8WZ  N14  C12  O11  115.60  3.000
 8WZ  H9   N13  H8   115.87  3.000
 8WZ  H9   N13  C12  117.14  3.000
 8WZ  H8   N13  C12  119.28  3.000
 8WZ  C12  N14  C15  104.02  3.000
 8WZ  H10  C16  C02  121.07  3.000
 8WZ  H10  C16  C15  120.88  3.000
 8WZ  C02  C16  C15  118.05  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
 8WZ  CONST_01  C02  C03  C04  C10     0.00   0.0  0
 8WZ  CONST_02  C06  C05  C04  C10   180.00   0.0  0
 8WZ  CONST_03  O09  C05  C04  C10     0.00   0.0  0
 8WZ  CONST_04  C02  C16  C15  C10     0.00   0.0  0
 8WZ  CONST_05  C12  N14  C15  C10     0.00   0.0  0
 8WZ  CONST_06  N14  C12  O11  C10     0.00   0.0  0
 8WZ  CONST_07  C03  C02  C16  C15     0.00   0.0  0
 8WZ  CONST_08  C03  C04  C10  C15     0.00   0.0  0
 8WZ  CONST_09  C05  C04  C10  C15   180.00   0.0  0
 8WZ  CONST_10  C12  O11  C10  C15     0.00   0.0  0
 8WZ  CONST_11  O11  C12  N14  C15     0.00   0.0  0
 8WZ  CONST_12  C05  C04  C03  C02   180.00   0.0  0
 8WZ  CONST_13  N14  C15  C16  C02   180.00   0.0  0
 8WZ  CONST_14  C06  C05  C04  C03     0.00   0.0  0
 8WZ  CONST_15  O09  C05  C04  C03   180.00   0.0  0
 8WZ  CONST_16  O11  C10  C04  C03   180.00   0.0  0
 8WZ  CONST_17  C16  C02  C03  C04     0.00   0.0  0
 8WZ  CONST_18  C07  C06  C05  C04   180.00   0.0  0
 8WZ  CONST_19  C08  O09  C05  C04   180.00   0.0  0
 8WZ  CONST_20  C16  C15  C10  C04     0.00   0.0  0
 8WZ  CONST_21  N14  C15  C10  C04   180.00   0.0  0
 8WZ  CONST_22  C12  O11  C10  C04   180.00   0.0  0
 8WZ  CONST_23  C08  C07  C06  C05     0.00   0.0  0
 8WZ  CONST_24  O11  C10  C04  C05     0.00   0.0  0
 8WZ  CONST_25  C07  C08  O09  C05     0.00   0.0  0
 8WZ  CONST_26  O09  C08  C07  C06     0.00   0.0  0
 8WZ  CONST_27  C08  O09  C05  C06     0.00   0.0  0
 8WZ  CONST_28  O09  C05  C06  C07     0.00   0.0  0
 8WZ  CONST_29  C16  C15  C10  O11   180.00   0.0  0
 8WZ  CONST_30  N14  C15  C10  O11     0.00   0.0  0
 8WZ  CONST_31  C16  C15  N14  C12   180.00   0.0  0
 8WZ  CONST_32  N13  C12  O11  C10   180.00   0.0  0
 8WZ  CONST_33  C01  C02  C16  C15   180.00   0.0  0
 8WZ  CONST_34  N13  C12  N14  C15   180.00   0.0  0
 8WZ  CONST_35  C04  C03  C02  C01   180.00   0.0  0
 8WZ  CONST_36  H4   C03  C04  C10   180.00   0.0  0
 8WZ  CONST_37  H10  C16  C15  C10   180.00   0.0  0
 8WZ  CONST_38  H5   C06  C05  C04     0.00   0.0  0
 8WZ  CONST_39  H6   C07  C06  C05   180.00   0.0  0
 8WZ  CONST_40  H7   C08  O09  C05   180.00   0.0  0
 8WZ  CONST_42  H9   N13  C12  O11   180.00   0.0  0
 8WZ  Var_01    H1   C01  C02  C03  -113.88  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
 8WZ  plan-1  C04  0.020
 8WZ  plan-1  C05  0.020
 8WZ  plan-1  C06  0.020
 8WZ  plan-1  C07  0.020
 8WZ  plan-1  C08  0.020
 8WZ  plan-1  O09  0.020
 8WZ  plan-1  H5   0.020
 8WZ  plan-1  H6   0.020
 8WZ  plan-1  H7   0.020
 8WZ  plan-2  C10  0.020
 8WZ  plan-2  C15  0.020
 8WZ  plan-2  C01  0.020
 8WZ  plan-2  C02  0.020
 8WZ  plan-2  C03  0.020
 8WZ  plan-2  C04  0.020
 8WZ  plan-2  C05  0.020
 8WZ  plan-2  O11  0.020
 8WZ  plan-2  C12  0.020
 8WZ  plan-2  N13  0.020
 8WZ  plan-2  N14  0.020
 8WZ  plan-2  C16  0.020
 8WZ  plan-2  H4   0.020
 8WZ  plan-2  H10  0.020
 8WZ  plan-3  C12  0.020
 8WZ  plan-3  N13  0.020
 8WZ  plan-3  H8   0.020
 8WZ  plan-3  H9   0.020

