# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:14:07 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(CNCc2occc2)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
 T0V  T0V  1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine  ligand  27  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T0V
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
 T0V  C10   C  CR5   0   0.355   3.1647  -0.2745  -0.2141
 T0V  C13   C  CR15  0  -0.014   4.5085   0.7231   1.1901
 T0V  C15   C  CR16  0  -0.470  -2.8088   0.3655  -1.0295
 T0V  C02   C  CR6   0   0.541  -4.0052   0.3459  -0.3384
 T0V  C03   C  CR16  0  -0.425  -4.1550  -0.3079   0.8680
 T0V  C04   C  CR16  0  -0.224  -3.0491  -0.9672   1.3896
 T0V  C05   C  CR16  0  -0.304  -1.8373  -0.9684   0.7145
 T0V  C06   C  CR6   0   0.096  -1.7080  -0.3042  -0.5039
 T0V  C07   C  CH2   0  -0.309  -0.4117  -0.3286  -1.2698
 T0V  C09   C  CH2   0  -0.362   1.9910  -0.3275  -1.1222
 T0V  C11   C  CR15  0  -0.390   4.0871  -1.1959   0.1550
 T0V  C12   C  CR15  0  -0.330   4.9679  -0.5430   1.0725
 T0V  N08   N  NH1   0  -0.597   0.7361  -0.2340  -0.3903
 T0V  O14   O  O     0  -0.414   3.4183   0.8977   0.4131
 T0V  H131  H  HCR5  0   0.276   4.8366   1.5753   1.7628
 T0V  H151  H  HCR6  0   0.271  -2.7343   0.9028  -1.9681
 T0V  H031  H  HCR6  0   0.277  -5.1048  -0.3041   1.3865
 T0V  H041  H  HCR6  0   0.265  -3.1399  -1.4873   2.3342
 T0V  H051  H  HCR6  0   0.252  -0.9841  -1.4837   1.1346
 T0V  H072  H  HCH2  0   0.249  -0.3428  -1.2784  -1.8117
 T0V  H071  H  HCH2  0   0.222  -0.4308   0.4557  -2.0412
 T0V  H092  H  HCH2  0   0.224   2.0851   0.4457  -1.9007
 T0V  H091  H  HCH2  0   0.256   2.0200  -1.2885  -1.6404
 T0V  H111  H  HCR5  0   0.260   4.1350  -2.2183  -0.1841
 T0V  H121  H  HCR5  0   0.262   5.8246  -0.9637   1.5731
 T0V  H1    H  HNH1  0   0.350   0.6999   0.6552   0.0954
 T0V  F01   F  F     0  -0.319  -5.0598   0.9956  -0.8615

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
 T0V  C02  F01   single    1.345  0.020  1.345
 T0V  C03  C02   aromatic  1.380  0.020  1.380
 T0V  C04  C03   aromatic  1.389  0.020  1.389
 T0V  C05  C04   aromatic  1.387  0.020  1.387
 T0V  C06  C05   aromatic  1.394  0.020  1.394
 T0V  N08  C07   single    1.449  0.020  1.449
 T0V  C09  N08   single    1.456  0.020  1.456
 T0V  C10  C09   single    1.485  0.020  1.485
 T0V  C11  C10   aromatic  1.355  0.020  1.355
 T0V  C12  C11   aromatic  1.430  0.020  1.430
 T0V  C13  C12   aromatic  1.352  0.020  1.352
 T0V  O14  C13   aromatic  1.350  0.020  1.350
 T0V  C07  C06   single    1.506  0.020  1.506
 T0V  C15  C06   aromatic  1.392  0.020  1.392
 T0V  C02  C15   aromatic  1.382  0.020  1.382
 T0V  C10  O14   aromatic  1.353  0.020  1.353
 T0V  C13  H131  single    0.930  0.020  1.080
 T0V  C15  H151  single    0.930  0.020  1.080
 T0V  C03  H031  single    0.930  0.020  1.080
 T0V  C04  H041  single    0.930  0.020  1.080
 T0V  C05  H051  single    0.930  0.020  1.080
 T0V  C07  H072  single    0.970  0.020  1.090
 T0V  C07  H071  single    0.970  0.020  1.090
 T0V  C09  H092  single    0.970  0.020  1.090
 T0V  C09  H091  single    0.970  0.020  1.090
 T0V  C11  H111  single    0.930  0.020  1.080
 T0V  C12  H121  single    0.930  0.020  1.080
 T0V  N08  H1    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
 T0V  O14   C10  C11   109.58  3.000
 T0V  O14   C10  C09   117.55  3.000
 T0V  C11   C10  C09   132.87  3.000
 T0V  H131  C13  O14   116.70  3.000
 T0V  H131  C13  C12   133.09  3.000
 T0V  O14   C13  C12   110.21  3.000
 T0V  H151  C15  C06   120.74  3.000
 T0V  H151  C15  C02   119.97  3.000
 T0V  C06   C15  C02   119.29  3.000
 T0V  F01   C02  C03   118.93  3.000
 T0V  C03   C02  C15   122.53  3.000
 T0V  F01   C02  C15   118.53  3.000
 T0V  H031  C03  C04   121.37  3.000
 T0V  H031  C03  C02   120.82  3.000
 T0V  C04   C03  C02   117.81  3.000
 T0V  H041  C04  C05   119.85  3.000
 T0V  H041  C04  C03   119.28  3.000
 T0V  C05   C04  C03   120.87  3.000
 T0V  H051  C05  C06   119.57  3.000
 T0V  H051  C05  C04   120.03  3.000
 T0V  C06   C05  C04   120.40  3.000
 T0V  C07   C06  C05   121.11  3.000
 T0V  C07   C06  C15   119.78  3.000
 T0V  C05   C06  C15   119.09  3.000
 T0V  H071  C07  H072  105.80  3.000
 T0V  H071  C07  N08   113.12  3.000
 T0V  H072  C07  N08   107.88  3.000
 T0V  H071  C07  C06   109.28  3.000
 T0V  H072  C07  C06   108.65  3.000
 T0V  N08   C07  C06   111.85  3.000
 T0V  H091  C09  H092  106.27  3.000
 T0V  H091  C09  N08   108.54  3.000
 T0V  H092  C09  N08   112.58  3.000
 T0V  H091  C09  C10   107.49  3.000
 T0V  H092  C09  C10   109.85  3.000
 T0V  N08   C09  C10   111.81  3.000
 T0V  H111  C11  C12   127.41  3.000
 T0V  H111  C11  C10   126.11  3.000
 T0V  C12   C11  C10   106.48  3.000
 T0V  H121  C12  C11   127.56  3.000
 T0V  H121  C12  C13   126.53  3.000
 T0V  C11   C12  C13   105.91  3.000
 T0V  H1    N08  C09   109.15  3.000
 T0V  H1    N08  C07   108.65  3.000
 T0V  C09   N08  C07   111.93  3.000
 T0V  C13   O14  C10   107.82  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
 T0V  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 T0V  CONST_02  C12   C13  O14  C10     0.00   0.0  0
 T0V  CONST_03  C11   C10  O14  C13     0.00   0.0  0
 T0V  CONST_04  C04   C05  C06  C15     0.00   0.0  0
 T0V  CONST_05  C04   C03  C02  C15     0.00   0.0  0
 T0V  CONST_06  C05   C04  C03  C02     0.00   0.0  0
 T0V  CONST_07  C05   C06  C15  C02     0.00   0.0  0
 T0V  CONST_08  C06   C15  C02  C03     0.00   0.0  0
 T0V  CONST_09  C06   C05  C04  C03     0.00   0.0  0
 T0V  CONST_10  O14   C13  C12  C11     0.00   0.0  0
 T0V  CONST_11  O14   C10  C11  C12     0.00   0.0  0
 T0V  CONST_12  C09   C10  O14  C13   180.00   0.0  0
 T0V  CONST_13  C07   C06  C15  C02   180.00   0.0  0
 T0V  CONST_14  F01   C02  C03  C04   180.00   0.0  0
 T0V  CONST_15  C07   C06  C05  C04   180.00   0.0  0
 T0V  CONST_16  F01   C02  C15  C06   180.00   0.0  0
 T0V  CONST_17  C12   C11  C10  C09   180.00   0.0  0
 T0V  CONST_18  H121  C12  C11  C10   180.00   0.0  0
 T0V  CONST_19  H131  C13  O14  C10   180.00   0.0  0
 T0V  CONST_20  H111  C11  C12  C13   180.00   0.0  0
 T0V  CONST_21  H051  C05  C06  C15   180.00   0.0  0
 T0V  CONST_22  H031  C03  C02  C15   180.00   0.0  0
 T0V  CONST_23  H041  C04  C03  C02   180.00   0.0  0
 T0V  CONST_24  H151  C15  C02  C03   180.00   0.0  0
 T0V  Var_01    N08   C07  C06  C15   142.55  30.0  2
 T0V  Var_02    N08   C09  C10  C11   110.72  30.0  2
 T0V  Var_03    C07   N08  C09  C10  -178.15  30.0  3
 T0V  Var_04    C09   N08  C07  C06   177.01  30.0  2

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
 T0V  plan-1  C10   0.020
 T0V  plan-1  C13   0.020
 T0V  plan-1  C09   0.020
 T0V  plan-1  C11   0.020
 T0V  plan-1  C12   0.020
 T0V  plan-1  O14   0.020
 T0V  plan-1  H131  0.020
 T0V  plan-1  H111  0.020
 T0V  plan-1  H121  0.020
 T0V  plan-2  C15   0.020
 T0V  plan-2  C02   0.020
 T0V  plan-2  C03   0.020
 T0V  plan-2  C04   0.020
 T0V  plan-2  C05   0.020
 T0V  plan-2  C06   0.020
 T0V  plan-2  C07   0.020
 T0V  plan-2  H151  0.020
 T0V  plan-2  H031  0.020
 T0V  plan-2  H041  0.020
 T0V  plan-2  H051  0.020
 T0V  plan-2  F01   0.020

