# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 08:10:13 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: trans-4-(aminomethyl)cyclohexanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H]1CC[C@H](N)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
 CHN  CHN  trans-4-(aminomethyl)cyclohexanamine  ligand  25  9  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CHN
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
 CHN  N1    N  NH2   0  -0.797  -0.4745  -0.0139   3.2507
 CHN  C1    C  CH2   0  -0.258   0.5132  -0.4047   2.2543
 CHN  C2    C  CH1   0  -0.245   0.2691   0.2743   0.9123
 CHN  C7    C  CH2   0  -0.405   1.3742  -0.0758  -0.0825
 CHN  C6    C  CH2   0  -0.439   1.1556   0.6023  -1.4303
 CHN  C5    C  CH1   0  -0.084  -0.2107   0.2832  -2.0346
 CHN  C4    C  CH2   0  -0.436  -1.3146   0.6039  -1.0280
 CHN  C3    C  CH2   0  -0.394  -1.0964  -0.0701   0.3223
 CHN  N2    N  NH2   0  -0.798  -0.2693  -1.1288  -2.3977
 CHN  HN11  H  HNH2  0   0.334  -0.3748   0.9755   3.4443
 CHN  HN12  H  HNH2  0   0.344  -0.2706  -0.4814   4.1251
 CHN  H11   H  HCH2  0   0.191   1.5476  -0.1950   2.5675
 CHN  H12   H  HCH2  0   0.202   0.4489  -1.4891   2.1160
 CHN  H21   H  HCH1  0   0.199   0.3048   1.3622   1.0756
 CHN  H71   H  HCH2  0   0.216   2.3475   0.2186   0.3216
 CHN  H72   H  HCH2  0   0.206   1.4082  -1.1612  -0.2176
 CHN  H61   H  HCH2  0   0.213   1.2354   1.6874  -1.3079
 CHN  H62   H  HCH2  0   0.223   1.9459   0.3174  -2.1327
 CHN  H51   H  HCH1  0   0.202  -0.3506   0.9379  -2.9087
 CHN  H41   H  HCH2  0   0.211  -1.3538   1.6895  -0.8916
 CHN  H42   H  HCH2  0   0.221  -2.2860   0.3159  -1.4430
 CHN  H31   H  HCH2  0   0.199  -1.1707  -1.1564   0.2081
 CHN  H32   H  HCH2  0   0.220  -1.8857   0.2235   1.0170
 CHN  HN21  H  HNH2  0   0.338  -1.1489  -1.3196  -2.8626
 CHN  HN22  H  HNH2  0   0.338   0.4504  -1.3297  -3.0817

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
 CHN  N1  C1    single  1.456  0.020  1.456
 CHN  N1  HN11  single  0.890  0.020  1.040
 CHN  N1  HN12  single  0.890  0.020  1.040
 CHN  C1  C2    single  1.524  0.020  1.524
 CHN  C1  H11   single  0.970  0.020  1.090
 CHN  C1  H12   single  0.970  0.020  1.090
 CHN  C2  C7    single  1.528  0.020  1.528
 CHN  C2  C3    single  1.527  0.020  1.527
 CHN  C2  H21   single  0.970  0.020  1.090
 CHN  C7  C6    single  1.525  0.020  1.525
 CHN  C7  H71   single  0.970  0.020  1.090
 CHN  C7  H72   single  0.970  0.020  1.090
 CHN  C6  C5    single  1.528  0.020  1.528
 CHN  C6  H61   single  0.970  0.020  1.090
 CHN  C6  H62   single  0.970  0.020  1.090
 CHN  C5  C4    single  1.528  0.020  1.528
 CHN  C5  N2    single  1.459  0.020  1.459
 CHN  C5  H51   single  0.970  0.020  1.090
 CHN  C4  C3    single  1.525  0.020  1.525
 CHN  C4  H41   single  0.970  0.020  1.090
 CHN  C4  H42   single  0.970  0.020  1.090
 CHN  C3  H31   single  0.970  0.020  1.090
 CHN  C3  H32   single  0.970  0.020  1.090
 CHN  N2  HN21  single  0.890  0.020  1.040
 CHN  N2  HN22  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
 CHN  HN12  N1  HN11  105.44  3.000
 CHN  HN12  N1  C1    109.30  3.000
 CHN  HN11  N1  C1    109.03  3.000
 CHN  H12   C1  H11   106.24  3.000
 CHN  H12   C1  C2    108.70  3.000
 CHN  H11   C1  C2    108.44  3.000
 CHN  H12   C1  N1    108.20  3.000
 CHN  H11   C1  N1    113.04  3.000
 CHN  C2    C1  N1    111.99  3.000
 CHN  H21   C2  C3    108.02  3.000
 CHN  H21   C2  C7    107.44  3.000
 CHN  C3    C2  C7    110.10  3.000
 CHN  H21   C2  C1    107.73  3.000
 CHN  C3    C2  C1    112.53  3.000
 CHN  C7    C2  C1    110.83  3.000
 CHN  H72   C7  H71   106.55  3.000
 CHN  H72   C7  C6    109.66  3.000
 CHN  H71   C7  C6    109.53  3.000
 CHN  H72   C7  C2    109.28  3.000
 CHN  H71   C7  C2    109.96  3.000
 CHN  C6    C7  C2    111.72  3.000
 CHN  H62   C6  H61   106.08  3.000
 CHN  H62   C6  C5    109.72  3.000
 CHN  H61   C6  C5    108.44  3.000
 CHN  H62   C6  C7    110.36  3.000
 CHN  H61   C6  C7    109.36  3.000
 CHN  C5    C6  C7    112.64  3.000
 CHN  H51   C5  N2    111.88  3.000
 CHN  H51   C5  C4    107.84  3.000
 CHN  N2    C5  C4    109.76  3.000
 CHN  H51   C5  C6    107.67  3.000
 CHN  N2    C5  C6    109.66  3.000
 CHN  C4    C5  C6    109.98  3.000
 CHN  H42   C4  H41   106.04  3.000
 CHN  H42   C4  C3    110.26  3.000
 CHN  H41   C4  C3    109.45  3.000
 CHN  H42   C4  C5    109.64  3.000
 CHN  H41   C4  C5    108.43  3.000
 CHN  C3    C4  C5    112.78  3.000
 CHN  H32   C3  H31   106.51  3.000
 CHN  H32   C3  C4    109.95  3.000
 CHN  H31   C3  C4    109.66  3.000
 CHN  H32   C3  C2    109.88  3.000
 CHN  H31   C3  C2    108.95  3.000
 CHN  C4    C3  C2    111.74  3.000
 CHN  HN22  N2  HN21  105.64  3.000
 CHN  HN22  N2  C5    109.36  3.000
 CHN  HN21  N2  C5    109.35  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
 CHN  Var_01  C5    C6  C7  C2  -55.63  30.0  1
 CHN  Var_02  C5    C4  C3  C2   55.29  30.0  1
 CHN  Var_03  HN11  N1  C1  C2  -64.80  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CHN  chir_01  C2  C1  C7  C3  negativ
 CHN  chir_02  C5  N2  C6  C4  positiv

