# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:48:42 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: [5-(4-aminophenyl)furan-2-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)c2oc(CO)cc2
#
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
 GQ7  GQ7  '[5-(4-aminophenyl)furan-2-yl]methanol'  ligand  25  14  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GQ7
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
 GQ7  C4   C  CR16  0  -0.294  -1.2058   1.0127   0.0705
 GQ7  C5   C  CR6   0  -0.032  -0.7833  -0.3180   0.0113
 GQ7  C6   C  CR5   0   0.401   0.6190  -0.6870   0.0948
 GQ7  C7   C  CR15  0  -0.390   1.2675  -1.8864   0.0935
 GQ7  C8   C  CR15  0  -0.358   2.6566  -1.5910   0.2013
 GQ7  C    C  CR16  0  -0.317  -1.7670  -1.3020  -0.1269
 GQ7  O    O  O     0  -0.443   1.5254   0.3085   0.2001
 GQ7  C1   C  CR16  0  -0.304  -3.1065  -0.9779  -0.2024
 GQ7  C2   C  CR6   0   0.299  -3.5284   0.3580  -0.1436
 GQ7  C3   C  CR16  0  -0.311  -2.5458   1.3458  -0.0049
 GQ7  C9   C  CR5   0   0.330   2.7619  -0.2417   0.2646
 GQ7  O1   O  OH1   0  -0.669   4.0627   1.4091  -0.8134
 GQ7  H1   H  HCR6  0   0.251  -0.4852   1.8125   0.1802
 GQ7  H2   H  HCR5  0   0.257   0.8185  -2.8640   0.0230
 GQ7  H3   H  HCR5  0   0.265   3.4727  -2.2951   0.2285
 GQ7  H4   H  HCH2  0   0.223   3.7728   1.3433   1.2438
 GQ7  H5   H  HCH2  0   0.219   4.8010   0.0644   0.6057
 GQ7  H6   H  HNH2  0   0.382  -5.5169  -0.0349  -0.0301
 GQ7  H7   H  HNH2  0   0.382  -5.1295   1.5859   0.0895
 GQ7  H8   H  HCR6  0   0.246  -1.4864  -2.3471  -0.1765
 GQ7  H9   H  HCR6  0   0.260  -3.8411  -1.7670  -0.3084
 GQ7  H10  H  HCR6  0   0.258  -2.8372   2.3882   0.0473
 GQ7  H11  H  HOH1  0   0.458   4.6988   2.1129  -0.6528
 GQ7  C10  C  CH2   0  -0.258   3.9181   0.6752   0.3858
 GQ7  N    N  NH2   0  -0.856  -4.8564   0.6862  -0.2714

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
 GQ7  O1   C10  single    1.413  0.020  1.413
 GQ7  C10  C9   single    1.481  0.020  1.481
 GQ7  C9   C8   aromatic  1.355  0.020  1.355
 GQ7  C9   O    aromatic  1.355  0.020  1.355
 GQ7  C8   C7   aromatic  1.424  0.020  1.424
 GQ7  O    C6   aromatic  1.350  0.020  1.350
 GQ7  C7   C6   aromatic  1.363  0.020  1.363
 GQ7  C6   C5   single    1.452  0.020  1.452
 GQ7  C5   C4   aromatic  1.397  0.020  1.397
 GQ7  C5   C    aromatic  1.398  0.020  1.398
 GQ7  C4   C3   aromatic  1.383  0.020  1.383
 GQ7  C3   C2   aromatic  1.400  0.020  1.400
 GQ7  C    C1   aromatic  1.380  0.020  1.380
 GQ7  C2   C1   aromatic  1.402  0.020  1.402
 GQ7  C2   N    single    1.374  0.020  1.374
 GQ7  C4   H1   single    0.930  0.020  1.080
 GQ7  C7   H2   single    0.930  0.020  1.080
 GQ7  C8   H3   single    0.930  0.020  1.080
 GQ7  C10  H4   single    0.970  0.020  1.090
 GQ7  C10  H5   single    0.970  0.020  1.090
 GQ7  N    H6   single    0.890  0.020  1.040
 GQ7  N    H7   single    0.890  0.020  1.040
 GQ7  C    H8   single    0.930  0.020  1.080
 GQ7  C1   H9   single    0.930  0.020  1.080
 GQ7  C3   H10  single    0.930  0.020  1.080
 GQ7  O1   H11  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
 GQ7  H1   C4   C3   118.22  3.000
 GQ7  H1   C4   C5   120.44  3.000
 GQ7  C3   C4   C5   121.34  3.000
 GQ7  C    C5   C6   120.41  3.000
 GQ7  C    C5   C4   117.49  3.000
 GQ7  C6   C5   C4   122.10  3.000
 GQ7  O    C6   C7   109.22  3.000
 GQ7  C7   C6   C5   133.05  3.000
 GQ7  O    C6   C5   117.73  3.000
 GQ7  H2   C7   C8   126.81  3.000
 GQ7  H2   C7   C6   126.84  3.000
 GQ7  C8   C7   C6   106.34  3.000
 GQ7  H3   C8   C9   126.18  3.000
 GQ7  H3   C8   C7   127.21  3.000
 GQ7  C9   C8   C7   106.61  3.000
 GQ7  H8   C    C1   118.39  3.000
 GQ7  H8   C    C5   120.08  3.000
 GQ7  C1   C    C5   121.53  3.000
 GQ7  C9   O    C6   108.48  3.000
 GQ7  H9   C1   C2   119.61  3.000
 GQ7  H9   C1   C    119.49  3.000
 GQ7  C2   C1   C    120.90  3.000
 GQ7  C3   C2   C1   117.72  3.000
 GQ7  C1   C2   N    120.96  3.000
 GQ7  C3   C2   N    121.27  3.000
 GQ7  H10  C3   C2   119.65  3.000
 GQ7  H10  C3   C4   119.32  3.000
 GQ7  C2   C3   C4   121.03  3.000
 GQ7  O    C9   C10  117.71  3.000
 GQ7  O    C9   C8   109.34  3.000
 GQ7  C10  C9   C8   132.94  3.000
 GQ7  H11  O1   C10  107.81  3.000
 GQ7  H5   C10  H4   106.81  3.000
 GQ7  H5   C10  O1   112.16  3.000
 GQ7  H4   C10  O1   111.15  3.000
 GQ7  H5   C10  C9   107.48  3.000
 GQ7  H4   C10  C9   109.74  3.000
 GQ7  O1   C10  C9   109.39  3.000
 GQ7  H7   N    H6   112.08  3.000
 GQ7  H7   N    C2   116.24  3.000
 GQ7  H6   N    C2   116.14  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
 GQ7  CONST_01  O    C6   C5  C4    0.00   0.0  0
 GQ7  CONST_02  C7   C6   C5  C4  180.00   0.0  0
 GQ7  CONST_03  C1   C    C5  C4    0.00   0.0  0
 GQ7  CONST_04  C1   C2   C3  C4    0.00   0.0  0
 GQ7  CONST_05  C9   O    C6  C5  180.00   0.0  0
 GQ7  CONST_06  C8   C7   C6  C5  180.00   0.0  0
 GQ7  CONST_07  C2   C3   C4  C5    0.00   0.0  0
 GQ7  CONST_08  C2   C1   C   C5    0.00   0.0  0
 GQ7  CONST_09  C8   C9   O   C6    0.00   0.0  0
 GQ7  CONST_10  C9   C8   C7  C6    0.00   0.0  0
 GQ7  CONST_11  C3   C4   C5  C6  180.00   0.0  0
 GQ7  CONST_12  C1   C    C5  C6  180.00   0.0  0
 GQ7  CONST_13  O    C9   C8  C7    0.00   0.0  0
 GQ7  CONST_14  C9   O    C6  C7    0.00   0.0  0
 GQ7  CONST_15  C    C5   C6  C7    0.00   0.0  0
 GQ7  CONST_16  O    C6   C7  C8    0.00   0.0  0
 GQ7  CONST_17  O    C6   C5  C   180.00   0.0  0
 GQ7  CONST_18  C3   C4   C5  C     0.00   0.0  0
 GQ7  CONST_19  C3   C2   C1  C     0.00   0.0  0
 GQ7  CONST_20  N    C2   C3  C4  180.00   0.0  0
 GQ7  CONST_21  C10  C9   O   C6  180.00   0.0  0
 GQ7  CONST_22  C10  C9   C8  C7  180.00   0.0  0
 GQ7  CONST_23  C    C1   C2  N   180.00   0.0  0
 GQ7  CONST_24  H8   C    C5  C4  180.00   0.0  0
 GQ7  CONST_25  H2   C7   C6  C5    0.00   0.0  0
 GQ7  CONST_26  H10  C3   C4  C5  180.00   0.0  0
 GQ7  CONST_27  H9   C1   C   C5  180.00   0.0  0
 GQ7  CONST_28  H3   C8   C7  C6  180.00   0.0  0
 GQ7  CONST_29  H1   C4   C5  C6    0.00   0.0  0
 GQ7  Var_01    O1   C10  C9  C8  112.05  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
 GQ7  plan-1  C5   0.020
 GQ7  plan-1  C6   0.020
 GQ7  plan-1  C7   0.020
 GQ7  plan-1  C8   0.020
 GQ7  plan-1  O    0.020
 GQ7  plan-1  C9   0.020
 GQ7  plan-1  H2   0.020
 GQ7  plan-1  H3   0.020
 GQ7  plan-1  C10  0.020
 GQ7  plan-2  C4   0.020
 GQ7  plan-2  C5   0.020
 GQ7  plan-2  C6   0.020
 GQ7  plan-2  C    0.020
 GQ7  plan-2  C1   0.020
 GQ7  plan-2  C2   0.020
 GQ7  plan-2  C3   0.020
 GQ7  plan-2  H1   0.020
 GQ7  plan-2  H8   0.020
 GQ7  plan-2  H9   0.020
 GQ7  plan-2  H10  0.020
 GQ7  plan-2  N    0.020
 GQ7  plan-3  C2   0.020
 GQ7  plan-3  H6   0.020
 GQ7  plan-3  H7   0.020
 GQ7  plan-3  N    0.020

