# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 16:08:08 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccnc(C=N)n1
#
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
 3FW  3FW  1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine  ligand  18  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3FW
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
 3FW  C24  C  CH2   0  -0.352   2.5926   0.3388   0.2199
 3FW  C25  C  CR6   0   0.292   1.2123  -0.2462   0.1350
 3FW  C27  C  CR6   0   0.337  -1.0315   0.0756  -0.0494
 3FW  C29  C  CR16  0  -0.027  -0.3237  -2.0440   0.2041
 3FW  C30  C  CR16  0  -0.346   0.9895  -1.6126   0.2542
 3FW  N6   N  NH2   0  -0.793   2.7107   1.5622  -0.5464
 3FW  N26  N  N     0  -0.441   0.1912   0.5901  -0.0144
 3FW  N28  N  N     0  -0.400  -1.3424  -1.2086   0.0519
 3FW  C31  C  C1    0  -0.105  -2.1229   1.0640  -0.2199
 3FW  N32  N  N     0  -0.516  -3.3347   0.7134  -0.2601
 3FW  H18  H  HCH2  0   0.237   2.8218   0.4508   1.2912
 3FW  H19  H  HCH2  0   0.250   3.3058  -0.3953  -0.1597
 3FW  H20  H  HCR6  0   0.280  -0.5614  -3.0988   0.2838
 3FW  H21  H  HCR6  0   0.282   1.8045  -2.3127   0.3723
 3FW  H24  H  HNH2  0   0.348   2.1040   2.2684  -0.1513
 3FW  H28  H  H     0   0.241  -1.7750   2.0948  -0.3041
 3FW  H29  H  H     0   0.358  -3.9301   1.5276  -0.3838
 3FW  H2   H  HNH2  0   0.356   3.6539   1.9146  -0.4513

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
 3FW  N32  C31  double    1.262  0.020  1.262
 3FW  N28  C29  aromatic  1.326  0.020  1.326
 3FW  N28  C27  aromatic  1.325  0.020  1.325
 3FW  C29  C30  aromatic  1.383  0.020  1.383
 3FW  C31  C27  single    1.482  0.020  1.482
 3FW  C27  N26  aromatic  1.327  0.020  1.327
 3FW  C30  C25  aromatic  1.390  0.020  1.390
 3FW  N26  C25  aromatic  1.328  0.020  1.328
 3FW  C25  C24  single    1.502  0.020  1.502
 3FW  C24  N6   single    1.448  0.020  1.448
 3FW  C24  H18  single    0.970  0.020  1.090
 3FW  C24  H19  single    0.970  0.020  1.090
 3FW  C29  H20  single    0.930  0.020  1.080
 3FW  C30  H21  single    0.930  0.020  1.080
 3FW  N6   H24  single    0.890  0.020  1.040
 3FW  C31  H28  single    0.930  0.020  1.080
 3FW  N32  H29  single    0.890  0.020  1.040
 3FW  N6   H2   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
 3FW  H19  C24  H18  105.71  3.000
 3FW  H19  C24  N6   109.31  3.000
 3FW  H18  C24  N6   114.32  3.000
 3FW  H19  C24  C25  108.60  3.000
 3FW  H18  C24  C25  106.62  3.000
 3FW  N6   C24  C25  111.97  3.000
 3FW  N26  C25  C30  120.37  3.000
 3FW  N26  C25  C24  117.89  3.000
 3FW  C30  C25  C24  121.71  3.000
 3FW  C31  C27  N28  118.83  3.000
 3FW  C31  C27  N26  115.02  3.000
 3FW  N28  C27  N26  126.15  3.000
 3FW  H20  C29  N28  116.93  3.000
 3FW  H20  C29  C30  120.59  3.000
 3FW  N28  C29  C30  122.48  3.000
 3FW  H21  C30  C29  121.19  3.000
 3FW  H21  C30  C25  121.69  3.000
 3FW  C29  C30  C25  117.12  3.000
 3FW  H2   N6   H24  106.23  3.000
 3FW  H2   N6   C24  108.70  3.000
 3FW  H24  N6   C24  109.52  3.000
 3FW  C27  N26  C25  117.85  3.000
 3FW  C29  N28  C27  116.04  3.000
 3FW  H28  C31  N32  124.48  3.000
 3FW  H28  C31  C27  113.83  3.000
 3FW  N32  C31  C27  121.69  3.000
 3FW  H29  N32  C31  110.11  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
 3FW  CONST_01  N28  C29  C30  C25     0.00   0.0  0
 3FW  CONST_02  N28  C27  N26  C25     0.00   0.0  0
 3FW  CONST_03  C30  C29  N28  C27     0.00   0.0  0
 3FW  CONST_04  C30  C25  N26  C27     0.00   0.0  0
 3FW  CONST_05  N26  C27  N28  C29     0.00   0.0  0
 3FW  CONST_06  N26  C25  C30  C29     0.00   0.0  0
 3FW  CONST_07  C29  C30  C25  C24   180.00   0.0  0
 3FW  CONST_08  C27  N26  C25  C24   180.00   0.0  0
 3FW  CONST_09  C31  C27  N26  C25   180.00   0.0  0
 3FW  CONST_10  C31  C27  N28  C29   180.00   0.0  0
 3FW  CONST_11  H20  C29  C30  C25   180.00   0.0  0
 3FW  CONST_12  H21  C30  C25  N26   180.00   0.0  0
 3FW  Var_01    N6   C24  C25  C30   151.36  30.0  2
 3FW  Var_02    N32  C31  C27  N26  -179.48  30.0  3
 3FW  Var_03    H24  N6   C24  C25    64.06  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
 3FW  plan-1  C24  0.020
 3FW  plan-1  C25  0.020
 3FW  plan-1  C27  0.020
 3FW  plan-1  C29  0.020
 3FW  plan-1  C30  0.020
 3FW  plan-1  N26  0.020
 3FW  plan-1  N28  0.020
 3FW  plan-1  C31  0.020
 3FW  plan-1  H20  0.020
 3FW  plan-1  H21  0.020
 3FW  plan-2  C27  0.020
 3FW  plan-2  C31  0.020
 3FW  plan-2  N32  0.020
 3FW  plan-2  H28  0.020
 3FW  plan-2  H29  0.020

