# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 15:51:58 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1oc(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
 D2G  D2G  N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine  ligand  26  14  .  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_D2G
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
 D2G  C_1   C  CR6   0  -0.105  -1.5681   0.1057   0.0806
 D2G  C_2   C  CR16  0  -0.187  -1.7231  -1.2738  -0.0580
 D2G  C_3   C  CR16  0  -0.312  -2.9942  -1.8179   0.0118
 D2G  C_4   C  CR16  0  -0.074  -4.0737  -0.9735   0.2177
 D2G  N_1   N  N     0  -0.394  -3.9427   0.3430   0.3496
 D2G  C_5   C  CR16  0  -0.108  -2.7281   0.8605   0.2807
 D2G  C_6   C  CR5   0   0.401  -0.2723   0.7544   0.0254
 D2G  C_7   C  CR15  0  -0.368   0.1353   2.0384   0.2222
 D2G  C_8   C  CR15  0  -0.370   1.5463   2.0428   0.0357
 D2G  C_9   C  CR5   0   0.364   1.9007   0.7684  -0.2636
 D2G  O_1   O  O     0  -0.443   0.7991  -0.0146  -0.2723
 D2G  C10   C  CH2   0  -0.374   3.2027   0.1217  -0.5643
 D2G  N_2   N  NH1   0  -0.591   3.5888  -0.8335   0.4613
 D2G  C11   C  CH3   0  -0.521   4.8813  -1.4280   0.1807
 D2G  H_2   H  HCR6  0   0.270  -0.8689  -1.9191  -0.2135
 D2G  H_3   H  HCR6  0   0.275  -3.1457  -2.8837  -0.0889
 D2G  H_4   H  HCR6  0   0.267  -5.0804  -1.3707   0.2775
 D2G  H_5   H  HCR6  0   0.258  -2.6616   1.9384   0.3858
 D2G  H_7   H  HCR5  0   0.264  -0.4848   2.8825   0.4776
 D2G  H_8   H  HCR5  0   0.266   2.2140   2.8855   0.1146
 D2G  H101  H  HCH2  0   0.253   3.9555   0.9124  -0.6053
 D2G  H102  H  HCH2  0   0.223   3.1717  -0.3253  -1.5713
 D2G  H1    H  HNH1  0   0.348   2.8974  -1.5717   0.5023
 D2G  H111  H  HCH3  0   0.237   5.1014  -2.1935   0.9242
 D2G  H112  H  HCH3  0   0.197   4.9560  -1.8903  -0.8135
 D2G  H113  H  HCH3  0   0.225   5.6623  -0.6684   0.2476

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
 D2G  C_1  C_2   aromatic  1.395  0.020  1.395
 D2G  C_1  C_5   aromatic  1.398  0.020  1.398
 D2G  C_1  C_6   single    1.450  0.020  1.450
 D2G  C_2  C_3   aromatic  1.384  0.020  1.384
 D2G  C_2  H_2   single    0.930  0.020  1.080
 D2G  C_3  C_4   aromatic  1.386  0.020  1.386
 D2G  C_3  H_3   single    0.930  0.020  1.080
 D2G  C_4  N_1   aromatic  1.330  0.020  1.330
 D2G  C_4  H_4   single    0.930  0.020  1.080
 D2G  N_1  C_5   aromatic  1.322  0.020  1.322
 D2G  C_5  H_5   single    0.930  0.020  1.080
 D2G  C_6  C_7   aromatic  1.361  0.020  1.361
 D2G  C_6  O_1   aromatic  1.352  0.020  1.352
 D2G  C_7  C_8   aromatic  1.423  0.020  1.423
 D2G  C_7  H_7   single    0.930  0.020  1.080
 D2G  C_8  C_9   aromatic  1.356  0.020  1.356
 D2G  C_8  H_8   single    0.930  0.020  1.080
 D2G  C_9  O_1   aromatic  1.352  0.020  1.352
 D2G  C_9  C10   single    1.485  0.020  1.485
 D2G  C10  N_2   single    1.454  0.020  1.454
 D2G  C10  H101  single    0.970  0.020  1.090
 D2G  C10  H102  single    0.970  0.020  1.090
 D2G  N_2  C11   single    1.450  0.020  1.450
 D2G  N_2  H1    single    0.890  0.020  1.040
 D2G  C11  H111  single    0.970  0.020  1.090
 D2G  C11  H112  single    0.970  0.020  1.090
 D2G  C11  H113  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
 D2G  C_6   C_1  C_5   120.34  3.000
 D2G  C_6   C_1  C_2   122.53  3.000
 D2G  C_5   C_1  C_2   117.12  3.000
 D2G  H_2   C_2  C_3   119.85  3.000
 D2G  H_2   C_2  C_1   121.09  3.000
 D2G  C_3   C_2  C_1   119.05  3.000
 D2G  H_3   C_3  C_4   120.35  3.000
 D2G  H_3   C_3  C_2   120.76  3.000
 D2G  C_4   C_3  C_2   118.90  3.000
 D2G  H_4   C_4  N_1   116.68  3.000
 D2G  H_4   C_4  C_3   120.55  3.000
 D2G  N_1   C_4  C_3   122.77  3.000
 D2G  C_5   N_1  C_4   118.22  3.000
 D2G  H_5   C_5  N_1   116.11  3.000
 D2G  H_5   C_5  C_1   119.96  3.000
 D2G  N_1   C_5  C_1   123.94  3.000
 D2G  O_1   C_6  C_7   109.33  3.000
 D2G  O_1   C_6  C_1   117.52  3.000
 D2G  C_7   C_6  C_1   133.15  3.000
 D2G  H_7   C_7  C_8   126.79  3.000
 D2G  H_7   C_7  C_6   126.90  3.000
 D2G  C_8   C_7  C_6   106.31  3.000
 D2G  H_8   C_8  C_9   126.07  3.000
 D2G  H_8   C_8  C_7   127.36  3.000
 D2G  C_9   C_8  C_7   106.56  3.000
 D2G  C10   C_9  O_1   117.47  3.000
 D2G  C10   C_9  C_8   133.10  3.000
 D2G  O_1   C_9  C_8   109.44  3.000
 D2G  C_9   O_1  C_6   108.36  3.000
 D2G  H102  C10  H101  106.17  3.000
 D2G  H102  C10  N_2   112.68  3.000
 D2G  H101  C10  N_2   108.61  3.000
 D2G  H102  C10  C_9   109.69  3.000
 D2G  H101  C10  C_9   107.25  3.000
 D2G  N_2   C10  C_9   112.10  3.000
 D2G  H1    N_2  C11   108.52  3.000
 D2G  H1    N_2  C10   109.05  3.000
 D2G  C11   N_2  C10   111.69  3.000
 D2G  H113  C11  H112  107.43  3.000
 D2G  H113  C11  H111  107.61  3.000
 D2G  H112  C11  H111  107.94  3.000
 D2G  H113  C11  N_2   109.91  3.000
 D2G  H112  C11  N_2   114.09  3.000
 D2G  H111  C11  N_2   109.63  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
 D2G  CONST_01  C_4   C_3  C_2  C_1     0.00   0.0  0
 D2G  CONST_02  C_4   N_1  C_5  C_1     0.00   0.0  0
 D2G  CONST_03  C_8   C_7  C_6  C_1   180.00   0.0  0
 D2G  CONST_04  C_9   O_1  C_6  C_1   180.00   0.0  0
 D2G  CONST_05  N_1   C_5  C_1  C_2     0.00   0.0  0
 D2G  CONST_06  C_7   C_6  C_1  C_2   180.00   0.0  0
 D2G  CONST_07  O_1   C_6  C_1  C_2     0.00   0.0  0
 D2G  CONST_08  N_1   C_4  C_3  C_2     0.00   0.0  0
 D2G  CONST_09  C_5   C_1  C_2  C_3     0.00   0.0  0
 D2G  CONST_10  C_6   C_1  C_2  C_3   180.00   0.0  0
 D2G  CONST_11  C_5   N_1  C_4  C_3     0.00   0.0  0
 D2G  CONST_12  C_6   C_1  C_5  N_1   180.00   0.0  0
 D2G  CONST_13  C_7   C_6  C_1  C_5     0.00   0.0  0
 D2G  CONST_14  O_1   C_6  C_1  C_5   180.00   0.0  0
 D2G  CONST_15  C_9   C_8  C_7  C_6     0.00   0.0  0
 D2G  CONST_16  C_8   C_9  O_1  C_6     0.00   0.0  0
 D2G  CONST_17  C_9   O_1  C_6  C_7     0.00   0.0  0
 D2G  CONST_18  O_1   C_9  C_8  C_7     0.00   0.0  0
 D2G  CONST_19  O_1   C_6  C_7  C_8     0.00   0.0  0
 D2G  CONST_20  C10   C_9  O_1  C_6   180.00   0.0  0
 D2G  CONST_21  C10   C_9  C_8  C_7   180.00   0.0  0
 D2G  CONST_22  H_3   C_3  C_2  C_1   180.00   0.0  0
 D2G  CONST_23  H_7   C_7  C_6  C_1     0.00   0.0  0
 D2G  CONST_24  H_5   C_5  C_1  C_2   180.00   0.0  0
 D2G  CONST_25  H_4   C_4  C_3  C_2   180.00   0.0  0
 D2G  CONST_26  H_2   C_2  C_3  C_4   180.00   0.0  0
 D2G  CONST_27  H_8   C_8  C_7  C_6   180.00   0.0  0
 D2G  Var_01    N_2   C10  C_9  C_8   113.90  30.0  2
 D2G  Var_02    C11   N_2  C10  C_9  -178.16  30.0  3
 D2G  Var_03    H111  C11  N_2  C10  -175.52  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
 D2G  plan-1  C_1  0.020
 D2G  plan-1  C_6  0.020
 D2G  plan-1  C_7  0.020
 D2G  plan-1  C_8  0.020
 D2G  plan-1  C_9  0.020
 D2G  plan-1  O_1  0.020
 D2G  plan-1  C10  0.020
 D2G  plan-1  H_7  0.020
 D2G  plan-1  H_8  0.020
 D2G  plan-2  C_1  0.020
 D2G  plan-2  C_2  0.020
 D2G  plan-2  C_3  0.020
 D2G  plan-2  C_4  0.020
 D2G  plan-2  N_1  0.020
 D2G  plan-2  C_5  0.020
 D2G  plan-2  C_6  0.020
 D2G  plan-2  H_2  0.020
 D2G  plan-2  H_3  0.020
 D2G  plan-2  H_4  0.020
 D2G  plan-2  H_5  0.020

