# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:51:38 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1-(2,5-dimethylfuran-3-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(C)c(CN)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
 SZ9  SZ9  1-(2,5-dimethylfuran-3-yl)methanamine  ligand  20  9  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SZ9
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
 SZ9  N    N  NH2   0  -0.787  -2.7907  -0.7653  -0.6078
 SZ9  O    O  O     0  -0.441   1.1519   0.9114  -0.1234
 SZ9  C2   C  CR5   0   0.347   1.6635  -0.3265   0.0770
 SZ9  C3   C  CR15  0  -0.418   0.6540  -1.1842   0.3559
 SZ9  C4   C  CR5   0  -0.002  -0.5611  -0.4244   0.3300
 SZ9  C5   C  CH2   0  -0.380  -1.9472  -0.9374   0.5695
 SZ9  C6   C  CR5   0   0.310  -0.1944   0.8475   0.0296
 SZ9  C7   C  CH3   0  -0.755  -0.9663   2.1006  -0.1393
 SZ9  HN   H  HNH2  0   0.338  -2.4246  -1.3303  -1.3642
 SZ9  HNA  H  HNH2  0   0.346  -3.7129  -1.1344  -0.4099
 SZ9  H1   H  HCH3  0   0.249   3.6718   0.1328   0.6698
 SZ9  H1A  H  HCH3  0   0.254   3.3970  -1.5304   0.1597
 SZ9  H1B  H  HCH3  0   0.249   3.4932  -0.2442  -1.0410
 SZ9  H3   H  HCR5  0   0.250   0.7542  -2.2401   0.5568
 SZ9  H5   H  HCH2  0   0.229  -2.4088  -0.3844   1.3920
 SZ9  H5A  H  HCH2  0   0.213  -1.8748  -1.9786   0.9100
 SZ9  H7   H  HCH3  0   0.247  -0.7616   2.5773  -1.1000
 SZ9  H7A  H  HCH3  0   0.256  -2.0301   1.8767  -0.1025
 SZ9  H7B  H  HCH3  0   0.245  -0.7428   2.8303   0.6424
 SZ9  C1   C  CH3   0  -0.752   3.1311  -0.4944  -0.0417

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
 SZ9  N   C5   single    1.458  0.020  1.458
 SZ9  O   C2   aromatic  1.354  0.020  1.354
 SZ9  O   C6   aromatic  1.356  0.020  1.356
 SZ9  C1  C2   single    1.482  0.020  1.482
 SZ9  C2  C3   aromatic  1.354  0.020  1.354
 SZ9  C3  C4   aromatic  1.433  0.020  1.433
 SZ9  C4  C5   single    1.497  0.020  1.497
 SZ9  C4  C6   aromatic  1.357  0.020  1.357
 SZ9  C6  C7   single    1.481  0.020  1.481
 SZ9  N   HN   single    0.890  0.020  1.040
 SZ9  N   HNA  single    0.890  0.020  1.040
 SZ9  C1  H1   single    0.970  0.020  1.090
 SZ9  C1  H1A  single    0.970  0.020  1.090
 SZ9  C1  H1B  single    0.970  0.020  1.090
 SZ9  C3  H3   single    0.930  0.020  1.080
 SZ9  C5  H5   single    0.970  0.020  1.090
 SZ9  C5  H5A  single    0.970  0.020  1.090
 SZ9  C7  H7   single    0.970  0.020  1.090
 SZ9  C7  H7A  single    0.970  0.020  1.090
 SZ9  C7  H7B  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
 SZ9  HNA  N   HN   105.78  3.000
 SZ9  HNA  N   C5   109.02  3.000
 SZ9  HN   N   C5   109.15  3.000
 SZ9  C6   O   C2   108.37  3.000
 SZ9  C3   C2  C1   133.09  3.000
 SZ9  C3   C2  O    109.14  3.000
 SZ9  C1   C2  O    117.76  3.000
 SZ9  H3   C3  C4   126.91  3.000
 SZ9  H3   C3  C2   126.08  3.000
 SZ9  C4   C3  C2   107.01  3.000
 SZ9  C6   C4  C5   127.34  3.000
 SZ9  C6   C4  C3   105.77  3.000
 SZ9  C5   C4  C3   126.89  3.000
 SZ9  H5A  C5  H5   105.91  3.000
 SZ9  H5A  C5  C4   108.27  3.000
 SZ9  H5   C5  C4   109.75  3.000
 SZ9  H5A  C5  N    113.60  3.000
 SZ9  H5   C5  N    107.66  3.000
 SZ9  C4   C5  N    111.46  3.000
 SZ9  C7   C6  C4   132.62  3.000
 SZ9  C7   C6  O    117.67  3.000
 SZ9  C4   C6  O    109.71  3.000
 SZ9  H7B  C7  H7A  108.26  3.000
 SZ9  H7B  C7  H7   107.44  3.000
 SZ9  H7A  C7  H7   107.63  3.000
 SZ9  H7B  C7  C6   112.14  3.000
 SZ9  H7A  C7  C6   109.36  3.000
 SZ9  H7   C7  C6   111.84  3.000
 SZ9  H1B  C1  H1A  107.84  3.000
 SZ9  H1B  C1  H1   107.49  3.000
 SZ9  H1A  C1  H1   107.78  3.000
 SZ9  H1B  C1  C2   112.07  3.000
 SZ9  H1A  C1  C2   109.57  3.000
 SZ9  H1   C1  C2   111.92  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
 SZ9  CONST_01  C4  C3  C2  O      0.00   0.0  0
 SZ9  CONST_02  C3  C4  C6  O      0.00   0.0  0
 SZ9  CONST_03  C4  C6  O   C2     0.00   0.0  0
 SZ9  CONST_04  C6  C4  C3  C2     0.00   0.0  0
 SZ9  CONST_05  C6  O   C2  C3     0.00   0.0  0
 SZ9  CONST_06  C5  C4  C6  O    180.00   0.0  0
 SZ9  CONST_07  C6  O   C2  C1   180.00   0.0  0
 SZ9  CONST_08  C4  C3  C2  C1   180.00   0.0  0
 SZ9  CONST_09  C7  C6  O   C2   180.00   0.0  0
 SZ9  CONST_10  C5  C4  C3  C2   180.00   0.0  0
 SZ9  CONST_11  C7  C6  C4  C3   180.00   0.0  0
 SZ9  CONST_12  H3  C3  C2  O    180.00   0.0  0
 SZ9  Var_01    C3  C4  C5  N   -117.86  30.0  1
 SZ9  Var_02    H1  C1  C2  O     59.60  30.0  2
 SZ9  Var_03    H7  C7  C6  O     54.40  30.0  2
 SZ9  Var_04    HN  N   C5  C4    64.17  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
 SZ9  plan-1  O   0.020
 SZ9  plan-1  C2  0.020
 SZ9  plan-1  C3  0.020
 SZ9  plan-1  C4  0.020
 SZ9  plan-1  C5  0.020
 SZ9  plan-1  C6  0.020
 SZ9  plan-1  C7  0.020
 SZ9  plan-1  H3  0.020
 SZ9  plan-1  C1  0.020

