# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:22:30 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1oc(Oc2cccnc2)cc1
#
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
 F63  F63  N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine  ligand  27  15  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F63
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
 F63  O1    O  O2    0  -0.490  -0.9683   1.0671   0.8013
 F63  N2    N  N     0  -0.390  -3.9299  -0.9451   0.9170
 F63  C3    C  CR16  0  -0.123  -2.9448  -0.1199   1.2313
 F63  C4    C  CR6   0   0.277  -1.9052   0.1728   0.3556
 F63  C5    C  CR16  0  -0.234  -1.8842  -0.4205  -0.8952
 F63  C6    C  CR16  0  -0.311  -2.9191  -1.2874  -1.2130
 F63  C7    C  CR16  0  -0.080  -3.9175  -1.5199  -0.2807
 F63  C8    C  CR5   0   0.477   0.2030   1.1509   0.1568
 F63  O9    O  O     0  -0.422   1.0469   0.1186   0.3110
 F63  C10   C  CR5   0   0.360   2.1807   0.4223  -0.3767
 F63  C11   C  CR15  0  -0.381   2.0473   1.6428  -0.9465
 F63  C12   C  CR15  0  -0.354   0.7422   2.1235  -0.6067
 F63  C13   C  CH2   0  -0.360   3.2805  -0.5731  -0.3775
 F63  N14   N  NH1   0  -0.590   3.7603  -0.8489   0.9639
 F63  C15   C  CH3   0  -0.521   4.8151  -1.8431   0.9723
 F63  H5    H  HCR6  0   0.297  -1.1019  -0.2192  -1.6162
 F63  H6    H  HCR6  0   0.282  -2.9472  -1.7744  -2.1778
 F63  H7    H  HCR6  0   0.268  -4.7361  -2.1925  -0.5078
 F63  H11   H  HCR5  0   0.267   2.7875   2.1452  -1.5484
 F63  H12   H  HCR5  0   0.275   0.2812   3.0549  -0.8907
 F63  H13   H  HCH2  0   0.247   2.9290  -1.5149  -0.8132
 F63  H13A  H  HCH2  0   0.225   4.0613  -0.1971  -1.0555
 F63  HN14  H  HNH1  0   0.347   4.1145   0.0105   1.3655
 F63  H15   H  HCH3  0   0.225   4.4213  -2.8055   0.6403
 F63  H15A  H  HCH3  0   0.197   5.6704  -1.5968   0.3280
 F63  H15B  H  HCH3  0   0.236   5.1879  -1.9729   1.9878
 F63  H3    H  HCR6  0   0.279  -2.9689   0.3399   2.2139

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
 F63  C4   O1    single    1.370  0.020  1.370
 F63  C8   O1    single    1.339  0.020  1.339
 F63  C7   N2    aromatic  1.329  0.020  1.329
 F63  N2   C3    aromatic  1.323  0.020  1.323
 F63  C3   C4    aromatic  1.390  0.020  1.390
 F63  C3   H3    single    0.930  0.020  1.080
 F63  C5   C4    aromatic  1.385  0.020  1.385
 F63  C6   C5    aromatic  1.387  0.020  1.387
 F63  C5   H5    single    0.930  0.020  1.080
 F63  C7   C6    aromatic  1.386  0.020  1.386
 F63  C6   H6    single    0.930  0.020  1.080
 F63  C7   H7    single    0.930  0.020  1.080
 F63  C12  C8    aromatic  1.349  0.020  1.349
 F63  C8   O9    aromatic  1.342  0.020  1.342
 F63  C10  O9    aromatic  1.360  0.020  1.360
 F63  C11  C10   aromatic  1.354  0.020  1.354
 F63  C10  C13   single    1.483  0.020  1.483
 F63  C12  C11   aromatic  1.432  0.020  1.432
 F63  C11  H11   single    0.930  0.020  1.080
 F63  C12  H12   single    0.930  0.020  1.080
 F63  N14  C13   single    1.451  0.020  1.451
 F63  C13  H13   single    0.970  0.020  1.090
 F63  C13  H13A  single    0.970  0.020  1.090
 F63  C15  N14   single    1.450  0.020  1.450
 F63  N14  HN14  single    0.890  0.020  1.040
 F63  C15  H15   single    0.970  0.020  1.090
 F63  C15  H15A  single    0.970  0.020  1.090
 F63  C15  H15B  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
 F63  C8    O1   C4    118.84  3.000
 F63  C7    N2   C3    118.50  3.000
 F63  H3    C3   C4    119.85  3.000
 F63  H3    C3   N2    117.57  3.000
 F63  C4    C3   N2    122.58  3.000
 F63  C5    C4   C3    119.34  3.000
 F63  C5    C4   O1    124.29  3.000
 F63  C3    C4   O1    116.36  3.000
 F63  H5    C5   C6    120.18  3.000
 F63  H5    C5   C4    122.20  3.000
 F63  C6    C5   C4    117.62  3.000
 F63  H6    C6   C7    120.41  3.000
 F63  H6    C6   C5    120.36  3.000
 F63  C7    C6   C5    119.23  3.000
 F63  H7    C7   C6    120.49  3.000
 F63  H7    C7   N2    116.78  3.000
 F63  C6    C7   N2    122.73  3.000
 F63  C12   C8   O9    111.60  3.000
 F63  O9    C8   O1    116.51  3.000
 F63  C12   C8   O1    131.84  3.000
 F63  C10   O9   C8    107.11  3.000
 F63  C13   C10  C11   132.68  3.000
 F63  C13   C10  O9    117.94  3.000
 F63  C11   C10  O9    109.39  3.000
 F63  H11   C11  C12   127.00  3.000
 F63  H11   C11  C10   125.99  3.000
 F63  C12   C11  C10   107.02  3.000
 F63  H12   C12  C11   128.16  3.000
 F63  H12   C12  C8    126.97  3.000
 F63  C11   C12  C8    104.87  3.000
 F63  H13A  C13  H13   106.04  3.000
 F63  H13A  C13  N14   113.58  3.000
 F63  H13   C13  N14   108.08  3.000
 F63  H13A  C13  C10   107.29  3.000
 F63  H13   C13  C10   109.82  3.000
 F63  N14   C13  C10   111.85  3.000
 F63  HN14  N14  C15   108.98  3.000
 F63  HN14  N14  C13   108.72  3.000
 F63  C15   N14  C13   112.11  3.000
 F63  H15B  C15  H15A  107.87  3.000
 F63  H15B  C15  H15   107.57  3.000
 F63  H15A  C15  H15   107.46  3.000
 F63  H15B  C15  N14   109.64  3.000
 F63  H15A  C15  N14   114.16  3.000
 F63  H15   C15  N14   109.90  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
 F63  CONST_01  C5   C6   C7   N2     0.00   0.0  0
 F63  CONST_02  C5   C4   C3   N2     0.00   0.0  0
 F63  CONST_03  C6   C7   N2   C3     0.00   0.0  0
 F63  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 F63  CONST_05  C7   N2   C3   C4     0.00   0.0  0
 F63  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 F63  CONST_07  C10  C11  C12  C8     0.00   0.0  0
 F63  CONST_08  C11  C10  O9   C8     0.00   0.0  0
 F63  CONST_09  C11  C12  C8   O9     0.00   0.0  0
 F63  CONST_10  C12  C11  C10  O9     0.00   0.0  0
 F63  CONST_11  C12  C8   O9   C10    0.00   0.0  0
 F63  CONST_12  N2   C3   C4   O1   180.00   0.0  0
 F63  CONST_13  C6   C5   C4   O1   180.00   0.0  0
 F63  CONST_14  C11  C12  C8   O1   180.00   0.0  0
 F63  CONST_15  C10  O9   C8   O1   180.00   0.0  0
 F63  CONST_16  C13  C10  O9   C8   180.00   0.0  0
 F63  CONST_17  C13  C10  C11  C12  180.00   0.0  0
 F63  CONST_18  H6   C6   C7   N2   180.00   0.0  0
 F63  CONST_19  H7   C7   N2   C3   180.00   0.0  0
 F63  CONST_20  H5   C5   C4   C3   180.00   0.0  0
 F63  CONST_21  H3   C3   C4   C5   180.00   0.0  0
 F63  CONST_22  H11  C11  C12  C8   180.00   0.0  0
 F63  CONST_23  H12  C12  C8   O9   180.00   0.0  0
 F63  Var_01    C12  C8   O1   C4   111.41  30.0  3
 F63  Var_02    N14  C13  C10  O9   -60.12  30.0  2
 F63  Var_03    C15  N14  C13  C10  178.72  30.0  2
 F63  Var_04    H15  C15  N14  C13  -65.52  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
 F63  plan-1  O1   0.020
 F63  plan-1  C8   0.020
 F63  plan-1  O9   0.020
 F63  plan-1  C10  0.020
 F63  plan-1  C11  0.020
 F63  plan-1  C12  0.020
 F63  plan-1  C13  0.020
 F63  plan-1  H11  0.020
 F63  plan-1  H12  0.020
 F63  plan-2  O1   0.020
 F63  plan-2  N2   0.020
 F63  plan-2  C3   0.020
 F63  plan-2  C4   0.020
 F63  plan-2  C5   0.020
 F63  plan-2  C6   0.020
 F63  plan-2  C7   0.020
 F63  plan-2  H5   0.020
 F63  plan-2  H6   0.020
 F63  plan-2  H7   0.020
 F63  plan-2  H3   0.020

