# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 00:13:42 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-methylpentan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCN
#
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
 U67  U67  '4-methylpentan-1-amine   '  ligand  22  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U67
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
 U67  CAA  C  CH3   0  -0.656  14.0589  20.7460   1.0721
 U67  CAN  C  CH1   0  -0.241  14.6773  19.4337   1.5444
 U67  CAB  C  CH3   0  -0.646  14.7316  19.3918   3.0687
 U67  CAI  C  CH2   0  -0.386  16.0740  19.2119   0.9602
 U67  CAG  C  CH2   0  -0.457  16.1591  19.1984  -0.5642
 U67  CAH  C  CH2   0  -0.286  15.2919  18.1501  -1.2491
 U67  NAK  N  NH2   0  -0.793  15.6126  16.8090  -0.7831
 U67  H1   H  HCH3  0   0.223  13.0706  20.8968   1.5102
 U67  H2   H  HCH3  0   0.210  14.6814  21.5961   1.3649
 U67  H3   H  HCH3  0   0.225  13.9392  20.7806  -0.0116
 U67  H4   H  HCH1  0   0.213  14.0336  18.6121   1.2107
 U67  H5   H  HCH3  0   0.221  13.7395  19.5192   3.5061
 U67  H6   H  HCH3  0   0.221  15.1345  18.4437   3.4297
 U67  H7   H  HCH3  0   0.209  15.3685  20.1911   3.4566
 U67  H8   H  HCH2  0   0.212  16.4695  18.2685   1.3471
 U67  H9   H  HCH2  0   0.205  16.7383  19.9980   1.3381
 U67  H10  H  HCH2  0   0.221  17.2028  19.0341  -0.8538
 U67  H11  H  HCH2  0   0.219  15.8952  20.1795  -0.9683
 U67  H12  H  HCH2  0   0.199  15.4019  18.2718  -2.3365
 U67  H13  H  HCH2  0   0.211  14.2372  18.3418  -1.0329
 U67  H14  H  HNH2  0   0.344  15.0230  16.1353  -1.2547
 U67  H16  H  HNH2  0   0.334  16.5610  16.5809  -1.0557

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
 U67  CAH  NAK  single  1.456  0.020  1.456
 U67  CAH  CAG  single  1.523  0.020  1.523
 U67  CAG  CAI  single  1.527  0.020  1.527
 U67  CAI  CAN  single  1.530  0.020  1.530
 U67  CAA  CAN  single  1.526  0.020  1.526
 U67  CAN  CAB  single  1.526  0.020  1.526
 U67  CAA  H1   single  0.970  0.020  1.090
 U67  CAA  H2   single  0.970  0.020  1.090
 U67  CAA  H3   single  0.970  0.020  1.090
 U67  CAN  H4   single  0.970  0.020  1.090
 U67  CAB  H5   single  0.970  0.020  1.090
 U67  CAB  H6   single  0.970  0.020  1.090
 U67  CAB  H7   single  0.970  0.020  1.090
 U67  CAI  H8   single  0.970  0.020  1.090
 U67  CAI  H9   single  0.970  0.020  1.090
 U67  CAG  H10  single  0.970  0.020  1.090
 U67  CAG  H11  single  0.970  0.020  1.090
 U67  CAH  H12  single  0.970  0.020  1.090
 U67  CAH  H13  single  0.970  0.020  1.090
 U67  NAK  H14  single  0.890  0.020  1.040
 U67  NAK  H16  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
 U67  H3   CAA  H2   107.68  3.000
 U67  H3   CAA  H1   107.16  3.000
 U67  H2   CAA  H1   107.49  3.000
 U67  H3   CAA  CAN  112.29  3.000
 U67  H2   CAA  CAN  110.79  3.000
 U67  H1   CAA  CAN  111.20  3.000
 U67  H4   CAN  CAI  108.14  3.000
 U67  H4   CAN  CAB  107.74  3.000
 U67  CAI  CAN  CAB  110.18  3.000
 U67  H4   CAN  CAA  108.21  3.000
 U67  CAB  CAN  CAA  110.32  3.000
 U67  CAI  CAN  CAA  112.11  3.000
 U67  H7   CAB  H6   107.61  3.000
 U67  H7   CAB  H5   107.58  3.000
 U67  H6   CAB  H5   107.71  3.000
 U67  H7   CAB  CAN  110.81  3.000
 U67  H6   CAB  CAN  111.55  3.000
 U67  H5   CAB  CAN  111.39  3.000
 U67  H9   CAI  H8   106.11  3.000
 U67  H9   CAI  CAG  108.46  3.000
 U67  H8   CAI  CAG  108.99  3.000
 U67  H9   CAI  CAN  108.52  3.000
 U67  H8   CAI  CAN  108.66  3.000
 U67  CAG  CAI  CAN  115.68  3.000
 U67  H11  CAG  H10  105.47  3.000
 U67  H11  CAG  CAH  108.30  3.000
 U67  H10  CAG  CAH  108.68  3.000
 U67  H11  CAG  CAI  110.34  3.000
 U67  H10  CAG  CAI  108.56  3.000
 U67  CAH  CAG  CAI  115.05  3.000
 U67  H13  CAH  H12  105.82  3.000
 U67  H13  CAH  NAK  108.10  3.000
 U67  H12  CAH  NAK  113.36  3.000
 U67  H13  CAH  CAG  109.85  3.000
 U67  H12  CAH  CAG  108.15  3.000
 U67  NAK  CAH  CAG  111.39  3.000
 U67  H16  NAK  H14  105.68  3.000
 U67  H16  NAK  CAH  109.13  3.000
 U67  H14  NAK  CAH  109.62  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
 U67  Var_01  CAG  CAI  CAN  CAA   -58.04  30.0  2
 U67  Var_02  CAH  CAG  CAI  CAN   -58.08  30.0  1
 U67  Var_03  NAK  CAH  CAG  CAI   -57.47  30.0  1
 U67  Var_04  H5   CAB  CAN  CAA    57.33  30.0  3
 U67  Var_05  H1   CAA  CAN  CAB   -55.87  30.0  3
 U67  Var_06  H14  NAK  CAH  CAG  -179.95  30.0  3

