# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:36:17 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (~{E})-~{N}-(furan-2-ylmethyl)-~{N}-methyl-prop-1-en-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\N(C)Cc1occc1
#
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
 F2M  F2M  (~{E})-~{N}-(furan-2-ylmethyl)-~{N}-methyl-prop-1-en-1-amine  ligand  24  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F2M
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
 F2M  CAC  C  CH3   0  -0.699   3.6375  -1.6133   0.2942
 F2M  CAD  C  C1    0  -0.344   2.7501  -0.4150   0.4283
 F2M  CAE  C  C1    0  -0.001   1.8655  -0.0566  -0.5108
 F2M  NAL  N  NT    0  -0.410   1.0751   1.0753  -0.5324
 F2M  CAB  C  CH3   0  -0.532   1.0896   1.9334   0.6253
 F2M  CAI  C  CH2   0  -0.449  -0.1925   0.9793  -1.2298
 F2M  CAK  C  CR5   0   0.375  -1.2827   0.3336  -0.4451
 F2M  OAJ  O  O     0  -0.409  -1.1926  -0.9955  -0.2118
 F2M  CAG  C  CR15  0  -0.010  -2.2506  -1.3537   0.5462
 F2M  CAF  C  CR15  0  -0.335  -3.0270  -0.2771   0.8058
 F2M  CAH  C  CR15  0  -0.379  -2.3916   0.8277   0.1587
 F2M  H1   H  HCH3  0   0.224   4.6957  -1.3388   0.2865
 F2M  H2   H  HCH3  0   0.224   3.5054  -2.3100   1.1256
 F2M  H3   H  HCH3  0   0.227   3.4371  -2.1605  -0.6283
 F2M  H4   H  H     0   0.231   2.8605   0.1769   1.3307
 F2M  H5   H  H     0   0.243   1.7568  -0.6779  -1.3965
 F2M  H6   H  HCH3  0   0.242   2.1094   2.2559   0.8396
 F2M  H7   H  HCH3  0   0.246   0.4931   2.8224   0.4252
 F2M  H8   H  HCH3  0   0.216   0.6942   1.4532   1.5288
 F2M  H9   H  HCH2  0   0.271  -0.5262   1.9838  -1.4974
 F2M  H10  H  HCH2  0   0.271  -0.0294   0.4445  -2.1696
 F2M  H11  H  HCR5  0   0.277  -2.3225  -2.3946   0.8173
 F2M  H12  H  HCR5  0   0.261  -3.9357  -0.2670   1.3853
 F2M  H13  H  HCR5  0   0.261  -2.7146   1.8565   0.1476

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
 F2M  CAC  CAD  single    1.497  0.020  1.497
 F2M  CAD  CAE  double    1.339  0.020  1.339
 F2M  CAE  NAL  single    1.381  0.020  1.381
 F2M  NAL  CAI  single    1.450  0.020  1.450
 F2M  NAL  CAB  single    1.441  0.020  1.441
 F2M  CAI  CAK  single    1.490  0.020  1.490
 F2M  CAK  CAH  aromatic  1.356  0.020  1.356
 F2M  CAK  OAJ  aromatic  1.352  0.020  1.352
 F2M  CAH  CAF  aromatic  1.429  0.020  1.429
 F2M  OAJ  CAG  aromatic  1.350  0.020  1.350
 F2M  CAF  CAG  aromatic  1.353  0.020  1.353
 F2M  CAC  H1   single    0.970  0.020  1.090
 F2M  CAC  H2   single    0.970  0.020  1.090
 F2M  CAC  H3   single    0.970  0.020  1.090
 F2M  CAD  H4   single    0.930  0.020  1.080
 F2M  CAE  H5   single    0.930  0.020  1.080
 F2M  CAB  H6   single    0.970  0.020  1.090
 F2M  CAB  H7   single    0.970  0.020  1.090
 F2M  CAB  H8   single    0.970  0.020  1.090
 F2M  CAI  H9   single    0.970  0.020  1.090
 F2M  CAI  H10  single    0.970  0.020  1.090
 F2M  CAG  H11  single    0.930  0.020  1.080
 F2M  CAF  H12  single    0.930  0.020  1.080
 F2M  CAH  H13  single    0.930  0.020  1.080

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
 F2M  H3   CAC  H2   107.54  3.000
 F2M  H3   CAC  H1   107.33  3.000
 F2M  H2   CAC  H1   106.41  3.000
 F2M  H3   CAC  CAD  111.61  3.000
 F2M  H2   CAC  CAD  111.74  3.000
 F2M  H1   CAC  CAD  111.92  3.000
 F2M  H4   CAD  CAE  120.30  3.000
 F2M  H4   CAD  CAC  116.80  3.000
 F2M  CAE  CAD  CAC  122.89  3.000
 F2M  H5   CAE  NAL  113.48  3.000
 F2M  H5   CAE  CAD  118.97  3.000
 F2M  NAL  CAE  CAD  127.49  3.000
 F2M  CAI  NAL  CAB  115.76  3.000
 F2M  CAB  NAL  CAE  118.02  3.000
 F2M  CAI  NAL  CAE  116.98  3.000
 F2M  H8   CAB  H7   108.14  3.000
 F2M  H8   CAB  H6   107.74  3.000
 F2M  H7   CAB  H6   107.87  3.000
 F2M  H8   CAB  NAL  113.41  3.000
 F2M  H7   CAB  NAL  109.44  3.000
 F2M  H6   CAB  NAL  110.07  3.000
 F2M  H10  CAI  H9   106.56  3.000
 F2M  H10  CAI  CAK  110.47  3.000
 F2M  H9   CAI  CAK  107.70  3.000
 F2M  H10  CAI  NAL  108.38  3.000
 F2M  H9   CAI  NAL  108.92  3.000
 F2M  CAK  CAI  NAL  114.51  3.000
 F2M  CAH  CAK  OAJ  109.62  3.000
 F2M  OAJ  CAK  CAI  117.89  3.000
 F2M  CAH  CAK  CAI  132.44  3.000
 F2M  CAG  OAJ  CAK  107.78  3.000
 F2M  H11  CAG  CAF  133.00  3.000
 F2M  H11  CAG  OAJ  116.72  3.000
 F2M  CAF  CAG  OAJ  110.27  3.000
 F2M  H12  CAF  CAH  127.66  3.000
 F2M  H12  CAF  CAG  126.49  3.000
 F2M  CAH  CAF  CAG  105.85  3.000
 F2M  H13  CAH  CAF  127.51  3.000
 F2M  H13  CAH  CAK  126.01  3.000
 F2M  CAF  CAH  CAK  106.47  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
 F2M  CONST_01  CAG  CAF  CAH  CAK     0.00   0.0  0
 F2M  CONST_02  CAF  CAG  OAJ  CAK     0.00   0.0  0
 F2M  CONST_03  CAF  CAH  CAK  OAJ     0.00   0.0  0
 F2M  CONST_04  CAH  CAF  CAG  OAJ     0.00   0.0  0
 F2M  CONST_05  CAH  CAK  OAJ  CAG     0.00   0.0  0
 F2M  CONST_06  CAF  CAH  CAK  CAI   180.00   0.0  0
 F2M  CONST_07  CAG  OAJ  CAK  CAI   180.00   0.0  0
 F2M  CONST_08  H12  CAF  CAH  CAK   180.00   0.0  0
 F2M  CONST_09  H11  CAG  OAJ  CAK   180.00   0.0  0
 F2M  CONST_10  H13  CAH  CAK  OAJ   180.00   0.0  0
 F2M  Var_01    CAH  CAK  CAI  NAL   107.03  30.0  2
 F2M  Var_02    CAK  CAI  NAL  CAE    80.57  30.0  3
 F2M  Var_03    NAL  CAE  CAD  CAC  -174.83   0.0  2
 F2M  Var_04    CAI  NAL  CAE  CAD  -151.44  30.0  2
 F2M  Var_05    H1   CAC  CAD  CAE   117.90  30.0  3
 F2M  Var_06    H6   CAB  NAL  CAE    56.54  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
 F2M  plan-1  CAI  0.020
 F2M  plan-1  CAK  0.020
 F2M  plan-1  OAJ  0.020
 F2M  plan-1  CAG  0.020
 F2M  plan-1  CAF  0.020
 F2M  plan-1  CAH  0.020
 F2M  plan-1  H11  0.020
 F2M  plan-1  H12  0.020
 F2M  plan-1  H13  0.020
 F2M  plan-2  CAC  0.020
 F2M  plan-2  CAD  0.020
 F2M  plan-2  CAE  0.020
 F2M  plan-2  NAL  0.020
 F2M  plan-2  H4   0.020
 F2M  plan-2  H5   0.020

