# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:12:59 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N-butyl-N'-(diaminomethylidene)guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=N)N=C(N)N
#
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
 BFR  BFR  N-butyl-N'-(diaminomethylidene)guanidine  ligand  26  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BFR
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
 BFR  C2    C  CH2   0  -0.422   4.1642   0.2544  -0.0386
 BFR  C3    C  CH2   0  -0.459   2.8246  -0.4708  -0.0446
 BFR  C4    C  CH2   0  -0.254   1.6469   0.4903  -0.0862
 BFR  N1    N  NH1   0  -0.656   0.4006  -0.2298  -0.0827
 BFR  C5    C  C     0   0.572  -0.8274   0.3536  -0.1679
 BFR  N2    N  N     0  -0.785  -1.0175   1.6336  -0.2559
 BFR  N3    N  N     0  -0.589  -1.8206  -0.5922  -0.1454
 BFR  C6    C  C     0   0.615  -3.0866  -0.2635  -0.2300
 BFR  N4    N  NH2   0  -0.828  -3.5724   0.9802  -0.3014
 BFR  N5    N  NH2   0  -0.822  -3.9858  -1.2812  -0.2783
 BFR  HC22  H  HCH2  0   0.217   4.2112   0.9248   0.8247
 BFR  HC33  H  HCH2  0   0.226   2.7758  -1.1425  -0.9080
 BFR  HC32  H  HCH2  0   0.225   2.7478  -1.1015   0.8476
 BFR  HC43  H  HCH2  0   0.218   1.7072   1.1700   0.7731
 BFR  HC42  H  HCH2  0   0.218   1.7276   1.1168  -0.9831
 BFR  HN1   H  HNH1  0   0.377   0.4193  -1.2334  -0.0206
 BFR  HN22  H  H     0   0.334  -0.1494   2.1545  -0.2605
 BFR  HN42  H  HNH2  0   0.420  -2.8764   1.7222  -0.3469
 BFR  HN43  H  HNH2  0   0.395  -4.5503   1.1585  -0.4483
 BFR  HN52  H  HNH2  0   0.392  -4.9435  -1.1001  -0.0277
 BFR  HN53  H  HNH2  0   0.388  -3.6403  -2.1845  -0.0020
 BFR  C1    C  CH3   0  -0.662   5.3436  -0.7075  -0.0037
 BFR  HC11  H  HCH3  0   0.218   5.3394  -1.3663  -0.8737
 BFR  HC23  H  HCH2  0   0.217   4.2363   0.8926  -0.9243
 BFR  HC13  H  HCH3  0   0.229   6.2942  -0.1734   0.0025
 BFR  HC12  H  HCH3  0   0.218   5.3118  -1.3362   0.8878

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
 BFR  N5  C6    single  1.359  0.020  1.359
 BFR  C6  N4    single  1.337  0.020  1.337
 BFR  C6  N3    double  1.311  0.020  1.311
 BFR  N3  C5    single  1.372  0.020  1.372
 BFR  C5  N1    single  1.362  0.020  1.362
 BFR  C5  N2    double  1.297  0.020  1.297
 BFR  N1  C4    single  1.439  0.020  1.439
 BFR  C3  C4    single  1.521  0.020  1.521
 BFR  C3  C2    single  1.523  0.020  1.523
 BFR  C2  HC22  single  0.970  0.020  1.090
 BFR  C3  HC33  single  0.970  0.020  1.090
 BFR  C3  HC32  single  0.970  0.020  1.090
 BFR  C4  HC43  single  0.970  0.020  1.090
 BFR  C4  HC42  single  0.970  0.020  1.090
 BFR  N1  HN1   single  0.860  0.020  1.020
 BFR  N2  HN22  single  0.890  0.020  1.040
 BFR  N4  HN42  single  0.860  0.020  1.020
 BFR  N4  HN43  single  0.860  0.020  1.020
 BFR  N5  HN52  single  0.890  0.020  1.040
 BFR  N5  HN53  single  0.890  0.020  1.040
 BFR  C2  C1    single  1.522  0.020  1.522
 BFR  C1  HC11  single  0.970  0.020  1.090
 BFR  C2  HC23  single  0.970  0.020  1.090
 BFR  C1  HC13  single  0.970  0.020  1.090
 BFR  C1  HC12  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
 BFR  HC23  C2  C1    109.64  3.000
 BFR  HC23  C2  HC22  106.17  3.000
 BFR  C1    C2  HC22  109.63  3.000
 BFR  HC23  C2  C3    109.42  3.000
 BFR  C1    C2  C3    112.37  3.000
 BFR  HC22  C2  C3    109.42  3.000
 BFR  HC32  C3  HC33  106.62  3.000
 BFR  HC32  C3  C4    109.39  3.000
 BFR  HC33  C3  C4    109.37  3.000
 BFR  HC32  C3  C2    109.42  3.000
 BFR  HC33  C3  C2    109.53  3.000
 BFR  C4    C3  C2    112.35  3.000
 BFR  HC42  C4  HC43  106.40  3.000
 BFR  HC42  C4  N1    110.58  3.000
 BFR  HC43  C4  N1    110.83  3.000
 BFR  HC42  C4  C3    109.04  3.000
 BFR  HC43  C4  C3    109.12  3.000
 BFR  N1    C4  C3    110.75  3.000
 BFR  HN1   N1  C5    116.62  3.000
 BFR  HN1   N1  C4    118.90  3.000
 BFR  C5    N1  C4    124.48  3.000
 BFR  N3    C5  N2    125.13  3.000
 BFR  N2    C5  N1    123.99  3.000
 BFR  N3    C5  N1    110.88  3.000
 BFR  HN22  N2  C5    112.49  3.000
 BFR  C6    N3  C5    121.70  3.000
 BFR  N5    C6  N4    117.02  3.000
 BFR  N4    C6  N3    125.99  3.000
 BFR  N5    C6  N3    116.98  3.000
 BFR  HN43  N4  HN42  121.96  3.000
 BFR  HN43  N4  C6    121.77  3.000
 BFR  HN42  N4  C6    115.58  3.000
 BFR  HN53  N5  HN52  114.84  3.000
 BFR  HN53  N5  C6    115.82  3.000
 BFR  HN52  N5  C6    119.08  3.000
 BFR  HC12  C1  HC13  107.63  3.000
 BFR  HC12  C1  HC11  107.66  3.000
 BFR  HC13  C1  HC11  107.68  3.000
 BFR  HC12  C1  C2    111.11  3.000
 BFR  HC13  C1  C2    111.47  3.000
 BFR  HC11  C1  C2    111.11  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
 BFR  CONST_01  N3    C5  N1  C4   180.00   0.0  0
 BFR  CONST_02  N2    C5  N1  C4     0.00   0.0  0
 BFR  CONST_03  C6    N3  C5  N1   180.00   0.0  0
 BFR  CONST_04  N5    C6  N3  C5   180.00   0.0  0
 BFR  CONST_05  N4    C6  N3  C5     0.00   0.0  0
 BFR  CONST_06  C6    N3  C5  N2     0.00   0.0  0
 BFR  CONST_07  HN22  N2  C5  N1     0.00   0.0  0
 BFR  CONST_08  HN1   N1  C5  N2   180.00   0.0  0
 BFR  CONST_11  HN42  N4  C6  N3     0.00   0.0  0
 BFR  CONST_12  HN43  N4  C6  N3   180.00   0.0  0
 BFR  Var_01    N1    C4  C3  C2  -179.66  30.0  3
 BFR  Var_02    C5    N1  C4  C3  -177.28  30.0  1
 BFR  Var_03    C1    C2  C3  C4  -179.72  30.0  3
 BFR  Var_04    HC11  C1  C2  C3    60.02  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
 BFR  plan-1  C4    0.020
 BFR  plan-1  N1    0.020
 BFR  plan-1  C5    0.020
 BFR  plan-1  N2    0.020
 BFR  plan-1  N3    0.020
 BFR  plan-1  C6    0.020
 BFR  plan-1  N4    0.020
 BFR  plan-1  N5    0.020
 BFR  plan-1  HN1   0.020
 BFR  plan-1  HN22  0.020
 BFR  plan-1  HN42  0.020
 BFR  plan-1  HN43  0.020
 BFR  plan-1  HN52  0.020
 BFR  plan-1  HN53  0.020

