# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:30:58 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: N-butyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)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
 UM2  UM2  'N-butyl-L-alaninamide    '  L-peptide  26  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UM2
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
 UM2  CCH   C  CH3   0  -0.660   4.6729  -0.7060  -0.1438
 UM2  CCI   C  CH2   0  -0.427   3.5867   0.3580  -0.0748
 UM2  CCJ   C  CH2   0  -0.422   2.2045  -0.2273   0.1866
 UM2  CCK   C  CH2   0  -0.275   1.1357   0.8531   0.2982
 UM2  NCL   N  NH1   0  -0.632  -0.1744   0.3178   0.5927
 UM2  CCM   C  C     0   0.547  -1.1841   0.2332  -0.2872
 UM2  OCN   O  O     0  -0.501  -1.1245   0.6610  -1.4311
 UM2  CCO   C  CH1   0  -0.206  -2.4284  -0.4749   0.2439
 UM2  CCP   C  CH3   0  -0.664  -2.5799  -1.8081  -0.4790
 UM2  NCQ   N  NH2   0  -0.794  -3.5943   0.3530  -0.0114
 UM2  HCH   H  HCH3  0   0.228   5.6551  -0.2626  -0.3099
 UM2  HCHA  H  HCH3  0   0.217   4.7216  -1.2784   0.7843
 UM2  HCHB  H  HCH3  0   0.218   4.4878  -1.4108  -0.9562
 UM2  HCI   H  HCH2  0   0.215   3.8284   1.0767   0.7142
 UM2  HCIA  H  HCH2  0   0.217   3.5704   0.9282  -1.0087
 UM2  HCJ   H  HCH2  0   0.221   1.9374  -0.9218  -0.6158
 UM2  HCJA  H  HCH2  0   0.217   2.2239  -0.8134   1.1115
 UM2  HCK   H  HCH2  0   0.238   1.4054   1.5592   1.0876
 UM2  HCKA  H  HCH2  0   0.241   1.0737   1.4232  -0.6282
 UM2  HNCL  H  HNH1  0   0.396  -0.3159  -0.0634   1.5142
 UM2  HCO   H  HCH1  0   0.224  -2.2845  -0.6872   1.3136
 UM2  HCP   H  HCH3  0   0.234  -1.7019  -2.4384  -0.3369
 UM2  HCPA  H  HCH3  0   0.239  -3.4432  -2.3518  -0.0919
 UM2  HCPB  H  HCH3  0   0.230  -2.7258  -1.6517  -1.5477
 UM2  HNCQ  H  HNH2  0   0.350  -4.4207  -0.1505   0.2870
 UM2  HNCA  H  HNH2  0   0.349  -3.5602   1.1850   0.5653

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
 UM2  CCH  CCI   single  1.522  0.020  1.522
 UM2  CCI  CCJ   single  1.524  0.020  1.524
 UM2  CCJ  CCK   single  1.524  0.020  1.524
 UM2  CCK  NCL   single  1.446  0.020  1.446
 UM2  NCL  CCM   single  1.342  0.020  1.342
 UM2  CCM  OCN   double  1.223  0.020  1.223
 UM2  CCM  CCO   single  1.527  0.020  1.527
 UM2  CCO  CCP   single  1.524  0.020  1.524
 UM2  CCO  NCQ   single  1.452  0.020  1.452
 UM2  CCH  HCH   single  0.970  0.020  1.090
 UM2  CCH  HCHA  single  0.970  0.020  1.090
 UM2  CCH  HCHB  single  0.970  0.020  1.090
 UM2  CCI  HCI   single  0.970  0.020  1.090
 UM2  CCI  HCIA  single  0.970  0.020  1.090
 UM2  CCJ  HCJ   single  0.970  0.020  1.090
 UM2  CCJ  HCJA  single  0.970  0.020  1.090
 UM2  CCK  HCK   single  0.970  0.020  1.090
 UM2  CCK  HCKA  single  0.970  0.020  1.090
 UM2  NCL  HNCL  single  0.860  0.020  1.020
 UM2  CCO  HCO   single  0.970  0.020  1.090
 UM2  CCP  HCP   single  0.970  0.020  1.090
 UM2  CCP  HCPA  single  0.970  0.020  1.090
 UM2  CCP  HCPB  single  0.970  0.020  1.090
 UM2  NCQ  HNCQ  single  0.890  0.020  1.040
 UM2  NCQ  HNCA  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
 UM2  HCHB  CCH  HCHA  107.57  3.000
 UM2  HCHB  CCH  HCH   107.58  3.000
 UM2  HCHA  CCH  HCH   107.61  3.000
 UM2  HCHB  CCH  CCI   111.36  3.000
 UM2  HCHA  CCH  CCI   111.10  3.000
 UM2  HCH   CCH  CCI   111.44  3.000
 UM2  HCIA  CCI  HCI   106.04  3.000
 UM2  HCIA  CCI  CCJ   109.46  3.000
 UM2  HCI   CCI  CCJ   109.21  3.000
 UM2  HCIA  CCI  CCH   109.64  3.000
 UM2  HCI   CCI  CCH   109.52  3.000
 UM2  CCJ   CCI  CCH   112.75  3.000
 UM2  HCJA  CCJ  HCJ   106.50  3.000
 UM2  HCJA  CCJ  CCK   109.27  3.000
 UM2  HCJ   CCJ  CCK   109.42  3.000
 UM2  HCJA  CCJ  CCI   109.53  3.000
 UM2  HCJ   CCJ  CCI   109.84  3.000
 UM2  CCK   CCJ  CCI   112.11  3.000
 UM2  HCKA  CCK  HCK   106.87  3.000
 UM2  HCKA  CCK  NCL   108.39  3.000
 UM2  HCK   CCK  NCL   108.40  3.000
 UM2  HCKA  CCK  CCJ   110.40  3.000
 UM2  HCK   CCK  CCJ   109.75  3.000
 UM2  NCL   CCK  CCJ   112.83  3.000
 UM2  HNCL  NCL  CCM   118.06  3.000
 UM2  HNCL  NCL  CCK   116.99  3.000
 UM2  CCM   NCL  CCK   124.86  3.000
 UM2  CCO   CCM  OCN   121.83  3.000
 UM2  CCO   CCM  NCL   114.47  3.000
 UM2  OCN   CCM  NCL   123.69  3.000
 UM2  HCO   CCO  NCQ   112.70  3.000
 UM2  HCO   CCO  CCP   107.78  3.000
 UM2  NCQ   CCO  CCP   109.60  3.000
 UM2  HCO   CCO  CCM   108.73  3.000
 UM2  NCQ   CCO  CCM   109.18  3.000
 UM2  CCP   CCO  CCM   108.76  3.000
 UM2  HCPB  CCP  HCPA  108.27  3.000
 UM2  HCPB  CCP  HCP   108.58  3.000
 UM2  HCPA  CCP  HCP   107.63  3.000
 UM2  HCPB  CCP  CCO   110.66  3.000
 UM2  HCPA  CCP  CCO   110.26  3.000
 UM2  HCP   CCP  CCO   111.34  3.000
 UM2  HNCA  NCQ  HNCQ  105.55  3.000
 UM2  HNCA  NCQ  CCO   109.95  3.000
 UM2  HNCQ  NCQ  CCO   108.66  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
 UM2  CONST_01  OCN   CCM  NCL  CCK     0.00   0.0  0
 UM2  CONST_02  CCO   CCM  NCL  CCK   180.00   0.0  0
 UM2  CONST_03  HNCL  NCL  CCM  OCN   180.00   0.0  0
 UM2  Var_01    CCK   CCJ  CCI  CCH   178.13  30.0  3
 UM2  Var_02    NCL   CCK  CCJ  CCI  -177.97  30.0  3
 UM2  Var_03    CCM   NCL  CCK  CCJ  -106.38  30.0  3
 UM2  Var_04    HCH   CCH  CCI  CCJ  -178.77  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
 UM2  chir_01  CCO  CCM  CCP  NCQ  positiv

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
 UM2  plan-1  CCK   0.020
 UM2  plan-1  NCL   0.020
 UM2  plan-1  CCM   0.020
 UM2  plan-1  OCN   0.020
 UM2  plan-1  CCO   0.020
 UM2  plan-1  HNCL  0.020

