# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 18:38:03 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-(5-pyridin-3-ylfuran-2-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1oc(cc1)c2cccnc2
#
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
 D3G  D3G  1-(5-pyridin-3-ylfuran-2-yl)methanamine  ligand  23  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D3G
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
 D3G  C_1   C  CR16  0  -0.188   1.4834  -1.1850   0.0679
 D3G  C_2   C  CR16  0  -0.311   2.8130  -1.5675   0.0165
 D3G  C_3   C  CR16  0  -0.075   3.7845  -0.5937  -0.1493
 D3G  N_1   N  N     0  -0.394   3.4953   0.6996  -0.2603
 D3G  C_4   C  CR16  0  -0.109   2.2251   1.0623  -0.2099
 D3G  C_5   C  CR6   0  -0.101   1.1626   0.1678  -0.0490
 D3G  C_6   C  CR5   0   0.398  -0.2035   0.6527  -0.0122
 D3G  C_7   C  CR15  0  -0.369  -0.7593   1.8833  -0.1858
 D3G  C_8   C  CR15  0  -0.369  -2.1655   1.7094  -0.0487
 D3G  C_9   C  CR5   0   0.377  -2.3701   0.3919   0.2011
 D3G  O_1   O  O     0  -0.443  -1.1813  -0.2498   0.2272
 D3G  C10   C  CH2   0  -0.406  -3.5898  -0.4226   0.4396
 D3G  N_2   N  NH2   0  -0.795  -3.7670  -1.4342  -0.5969
 D3G  H_1   H  HCR6  0   0.270   0.7120  -1.9331   0.1927
 D3G  H_2   H  HCR6  0   0.274   3.0921  -2.6086   0.1017
 D3G  H_3   H  HCR6  0   0.267   4.8333  -0.8635  -0.1935
 D3G  H_4   H  HCR6  0   0.257   2.0290   2.1256  -0.3015
 D3G  H_7   H  HCR5  0   0.264  -0.2390   2.8040  -0.3964
 D3G  H_8   H  HCR5  0   0.266  -2.9278   2.4672  -0.1300
 D3G  H101  H  HCH2  0   0.254  -4.4404   0.2589   0.4132
 D3G  H102  H  HCH2  0   0.228  -3.5563  -0.8362   1.4571
 D3G  H_21  H  HNH2  0   0.346  -3.0891  -2.1740  -0.4634
 D3G  H_22  H  HNH2  0   0.358  -4.6707  -1.8715  -0.4690

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
 D3G  C_1  C_2   aromatic  1.384  0.020  1.384
 D3G  C_1  C_5   aromatic  1.395  0.020  1.395
 D3G  C_1  H_1   single    0.930  0.020  1.080
 D3G  C_2  C_3   aromatic  1.386  0.020  1.386
 D3G  C_2  H_2   single    0.930  0.020  1.080
 D3G  C_3  N_1   aromatic  1.330  0.020  1.330
 D3G  C_3  H_3   single    0.930  0.020  1.080
 D3G  N_1  C_4   aromatic  1.322  0.020  1.322
 D3G  C_4  C_5   aromatic  1.398  0.020  1.398
 D3G  C_4  H_4   single    0.930  0.020  1.080
 D3G  C_5  C_6   single    1.450  0.020  1.450
 D3G  C_6  C_7   aromatic  1.361  0.020  1.361
 D3G  C_6  O_1   aromatic  1.352  0.020  1.352
 D3G  C_7  C_8   aromatic  1.424  0.020  1.424
 D3G  C_7  H_7   single    0.930  0.020  1.080
 D3G  C_8  C_9   aromatic  1.357  0.020  1.357
 D3G  C_8  H_8   single    0.930  0.020  1.080
 D3G  C_9  O_1   aromatic  1.351  0.020  1.351
 D3G  C_9  C10   single    1.486  0.020  1.486
 D3G  C10  N_2   single    1.459  0.020  1.459
 D3G  C10  H101  single    0.970  0.020  1.090
 D3G  C10  H102  single    0.970  0.020  1.090
 D3G  N_2  H_21  single    0.890  0.020  1.040
 D3G  N_2  H_22  single    0.890  0.020  1.040

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
 D3G  H_1   C_1  C_5   121.08  3.000
 D3G  H_1   C_1  C_2   119.87  3.000
 D3G  C_5   C_1  C_2   119.05  3.000
 D3G  H_2   C_2  C_3   120.34  3.000
 D3G  H_2   C_2  C_1   120.74  3.000
 D3G  C_3   C_2  C_1   118.93  3.000
 D3G  H_3   C_3  N_1   116.69  3.000
 D3G  H_3   C_3  C_2   120.56  3.000
 D3G  N_1   C_3  C_2   122.75  3.000
 D3G  C_4   N_1  C_3   118.20  3.000
 D3G  H_4   C_4  C_5   119.95  3.000
 D3G  H_4   C_4  N_1   116.06  3.000
 D3G  C_5   C_4  N_1   123.99  3.000
 D3G  C_6   C_5  C_4   120.32  3.000
 D3G  C_6   C_5  C_1   122.60  3.000
 D3G  C_4   C_5  C_1   117.08  3.000
 D3G  O_1   C_6  C_7   109.31  3.000
 D3G  O_1   C_6  C_5   117.56  3.000
 D3G  C_7   C_6  C_5   133.13  3.000
 D3G  H_7   C_7  C_8   126.85  3.000
 D3G  H_7   C_7  C_6   126.85  3.000
 D3G  C_8   C_7  C_6   106.29  3.000
 D3G  H_8   C_8  C_9   126.16  3.000
 D3G  H_8   C_8  C_7   127.26  3.000
 D3G  C_9   C_8  C_7   106.58  3.000
 D3G  C10   C_9  O_1   117.31  3.000
 D3G  C10   C_9  C_8   133.29  3.000
 D3G  O_1   C_9  C_8   109.40  3.000
 D3G  C_9   O_1  C_6   108.41  3.000
 D3G  H102  C10  H101  106.35  3.000
 D3G  H102  C10  N_2   113.61  3.000
 D3G  H101  C10  N_2   108.75  3.000
 D3G  H102  C10  C_9   109.27  3.000
 D3G  H101  C10  C_9   107.10  3.000
 D3G  N_2   C10  C_9   111.45  3.000
 D3G  H_22  N_2  H_21  105.40  3.000
 D3G  H_22  N_2  C10   108.56  3.000
 D3G  H_21  N_2  C10   109.37  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
 D3G  CONST_01  N_1   C_3  C_2  C_1    0.00   0.0  0
 D3G  CONST_02  N_1   C_4  C_5  C_1    0.00   0.0  0
 D3G  CONST_03  C_7   C_6  C_5  C_1  180.00   0.0  0
 D3G  CONST_04  O_1   C_6  C_5  C_1    0.00   0.0  0
 D3G  CONST_05  C_4   C_5  C_1  C_2    0.00   0.0  0
 D3G  CONST_06  C_6   C_5  C_1  C_2  180.00   0.0  0
 D3G  CONST_07  C_4   N_1  C_3  C_2    0.00   0.0  0
 D3G  CONST_08  C_5   C_1  C_2  C_3    0.00   0.0  0
 D3G  CONST_09  C_5   C_4  N_1  C_3    0.00   0.0  0
 D3G  CONST_10  C_6   C_5  C_4  N_1  180.00   0.0  0
 D3G  CONST_11  C_7   C_6  C_5  C_4    0.00   0.0  0
 D3G  CONST_12  O_1   C_6  C_5  C_4  180.00   0.0  0
 D3G  CONST_13  C_8   C_7  C_6  C_5  180.00   0.0  0
 D3G  CONST_14  C_9   O_1  C_6  C_5  180.00   0.0  0
 D3G  CONST_15  C_9   C_8  C_7  C_6    0.00   0.0  0
 D3G  CONST_16  C_8   C_9  O_1  C_6    0.00   0.0  0
 D3G  CONST_17  C_9   O_1  C_6  C_7    0.00   0.0  0
 D3G  CONST_18  O_1   C_9  C_8  C_7    0.00   0.0  0
 D3G  CONST_19  O_1   C_6  C_7  C_8    0.00   0.0  0
 D3G  CONST_20  C10   C_9  O_1  C_6  180.00   0.0  0
 D3G  CONST_21  C10   C_9  C_8  C_7  180.00   0.0  0
 D3G  CONST_22  H_3   C_3  C_2  C_1  180.00   0.0  0
 D3G  CONST_23  H_4   C_4  C_5  C_1  180.00   0.0  0
 D3G  CONST_24  H_1   C_1  C_2  C_3  180.00   0.0  0
 D3G  CONST_25  H_2   C_2  C_3  N_1  180.00   0.0  0
 D3G  CONST_26  H_7   C_7  C_6  C_5    0.00   0.0  0
 D3G  CONST_27  H_8   C_8  C_7  C_6  180.00   0.0  0
 D3G  Var_01    N_2   C10  C_9  C_8  117.25  30.0  2
 D3G  Var_02    H_21  N_2  C10  C_9   73.51  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
 D3G  plan-1  C_5  0.020
 D3G  plan-1  C_6  0.020
 D3G  plan-1  C_7  0.020
 D3G  plan-1  C_8  0.020
 D3G  plan-1  C_9  0.020
 D3G  plan-1  O_1  0.020
 D3G  plan-1  C10  0.020
 D3G  plan-1  H_7  0.020
 D3G  plan-1  H_8  0.020
 D3G  plan-2  C_1  0.020
 D3G  plan-2  C_2  0.020
 D3G  plan-2  C_3  0.020
 D3G  plan-2  N_1  0.020
 D3G  plan-2  C_4  0.020
 D3G  plan-2  C_5  0.020
 D3G  plan-2  C_6  0.020
 D3G  plan-2  H_1  0.020
 D3G  plan-2  H_2  0.020
 D3G  plan-2  H_3  0.020
 D3G  plan-2  H_4  0.020

