# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:16:52 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: 1-[(3~{S})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CN1CC[C@H](N)C1
#
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
 UMW  UMW  1-[(3~{S})-3-azanylpyrrolidin-1-yl]-2-methyl-propan-2-ol  ligand  29  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UMW
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
 UMW  N1   N  NT    0  -0.441  41.2634  63.2743  44.2597
 UMW  C4   C  CH2   0  -0.282  41.5915  63.9028  43.0062
 UMW  C5   C  CH2   0  -0.264  41.5639  64.0199  45.4699
 UMW  C6   C  CH2   0  -0.464  40.7782  63.2808  46.5365
 UMW  C7   C  CH1   0  -0.107  39.4767  62.9641  45.8069
 UMW  C8   C  CH2   0  -0.235  39.9595  62.6383  44.3887
 UMW  C1   C  CH3   0  -0.669  43.8212  62.7666  42.7597
 UMW  C2   C  CT    0   0.213  42.4841  63.0540  42.0839
 UMW  C3   C  CH3   0  -0.663  41.7915  61.7554  41.6998
 UMW  O1   O  OH1   0  -0.674  42.6844  63.7709  40.8713
 UMW  N2   N  NH2   0  -0.800  38.7392  61.8658  46.4062
 UMW  H2   H  HCH2  0   0.219  42.1210  64.8423  43.2090
 UMW  H3   H  HCH2  0   0.212  40.6832  64.1758  42.4483
 UMW  H4   H  HCH2  0   0.224  42.6387  64.0342  45.6693
 UMW  H5   H  HCH2  0   0.191  41.2331  65.0692  45.4128
 UMW  H6   H  HCH2  0   0.222  41.2814  62.3489  46.8086
 UMW  H7   H  HCH2  0   0.236  40.6314  63.8689  47.4433
 UMW  H8   H  HCH1  0   0.204  38.8894  63.8940  45.7621
 UMW  H9   H  HCH2  0   0.204  39.2538  63.0025  43.6319
 UMW  H10  H  HCH2  0   0.200  40.0243  61.5505  44.2647
 UMW  H11  H  HCH3  0   0.225  43.6768  62.2305  43.6973
 UMW  H12  H  HCH3  0   0.227  44.4632  62.1605  42.1181
 UMW  H13  H  HCH3  0   0.219  44.3508  63.6955  42.9883
 UMW  H14  H  HCH3  0   0.229  41.6318  61.1318  42.5783
 UMW  H15  H  HCH3  0   0.223  40.8193  61.9436  41.2392
 UMW  H16  H  HCH3  0   0.230  42.3983  61.1852  40.9939
 UMW  H17  H  HOH1  0   0.437  43.1633  64.5805  41.0783
 UMW  H18  H  HNH2  0   0.342  38.4215  62.1439  47.3272
 UMW  H19  H  HNH2  0   0.342  37.8932  61.6984  45.8740

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
 UMW  O1  C2   single  1.423  0.020  1.423
 UMW  C3  C2   single  1.521  0.020  1.521
 UMW  C2  C4   single  1.539  0.020  1.539
 UMW  C2  C1   single  1.525  0.020  1.525
 UMW  C4  N1   single  1.440  0.020  1.440
 UMW  N1  C8   single  1.456  0.020  1.456
 UMW  N1  C5   single  1.453  0.020  1.453
 UMW  C8  C7   single  1.533  0.020  1.533
 UMW  C5  C6   single  1.517  0.020  1.517
 UMW  C7  C6   single  1.525  0.020  1.525
 UMW  C7  N2   single  1.452  0.020  1.452
 UMW  C4  H2   single  0.970  0.020  1.090
 UMW  C4  H3   single  0.970  0.020  1.090
 UMW  C5  H4   single  0.970  0.020  1.090
 UMW  C5  H5   single  0.970  0.020  1.090
 UMW  C6  H6   single  0.970  0.020  1.090
 UMW  C6  H7   single  0.970  0.020  1.090
 UMW  C7  H8   single  0.970  0.020  1.090
 UMW  C8  H9   single  0.970  0.020  1.090
 UMW  C8  H10  single  0.970  0.020  1.090
 UMW  C1  H11  single  0.970  0.020  1.090
 UMW  C1  H12  single  0.970  0.020  1.090
 UMW  C1  H13  single  0.970  0.020  1.090
 UMW  C3  H14  single  0.970  0.020  1.090
 UMW  C3  H15  single  0.970  0.020  1.090
 UMW  C3  H16  single  0.970  0.020  1.090
 UMW  O1  H17  single  0.850  0.020  0.980
 UMW  N2  H18  single  0.890  0.020  1.040
 UMW  N2  H19  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
 UMW  C8   N1  C5   109.60  3.000
 UMW  C5   N1  C4   117.00  3.000
 UMW  C8   N1  C4   118.15  3.000
 UMW  H3   C4  H2   106.24  3.000
 UMW  H3   C4  C2   108.16  3.000
 UMW  H2   C4  C2   107.65  3.000
 UMW  H3   C4  N1   111.19  3.000
 UMW  H2   C4  N1   108.83  3.000
 UMW  C2   C4  N1   114.41  3.000
 UMW  H5   C5  H4   106.99  3.000
 UMW  H5   C5  C6   110.18  3.000
 UMW  H4   C5  C6   112.79  3.000
 UMW  H5   C5  N1   112.55  3.000
 UMW  H4   C5  N1   111.23  3.000
 UMW  C6   C5  N1   103.21  3.000
 UMW  H7   C6  H6   108.33  3.000
 UMW  H7   C6  C7   113.26  3.000
 UMW  H6   C6  C7   109.56  3.000
 UMW  H7   C6  C5   113.05  3.000
 UMW  H6   C6  C5   110.60  3.000
 UMW  C7   C6  C5   101.93  3.000
 UMW  H8   C7  N2   112.62  3.000
 UMW  H8   C7  C8   108.05  3.000
 UMW  N2   C7  C8   112.39  3.000
 UMW  H8   C7  C6   107.42  3.000
 UMW  N2   C7  C6   113.14  3.000
 UMW  C8   C7  C6   102.59  3.000
 UMW  H10  C8  H9   106.81  3.000
 UMW  H10  C8  C7   109.51  3.000
 UMW  H9   C8  C7   111.41  3.000
 UMW  H10  C8  N1   111.73  3.000
 UMW  H9   C8  N1   111.71  3.000
 UMW  C7   C8  N1   105.73  3.000
 UMW  H13  C1  H12  108.04  3.000
 UMW  H13  C1  H11  107.59  3.000
 UMW  H12  C1  H11  108.09  3.000
 UMW  H13  C1  C2   110.93  3.000
 UMW  H12  C1  C2   111.09  3.000
 UMW  H11  C1  C2   110.97  3.000
 UMW  O1   C2  C3   106.20  3.000
 UMW  C3   C2  C1   110.50  3.000
 UMW  O1   C2  C1   110.43  3.000
 UMW  C1   C2  C4   110.29  3.000
 UMW  C3   C2  C4   110.99  3.000
 UMW  O1   C2  C4   108.33  3.000
 UMW  H16  C3  H15  108.19  3.000
 UMW  H16  C3  H14  107.70  3.000
 UMW  H15  C3  H14  107.96  3.000
 UMW  H16  C3  C2   110.86  3.000
 UMW  H15  C3  C2   111.39  3.000
 UMW  H14  C3  C2   110.61  3.000
 UMW  H17  O1  C2   108.08  3.000
 UMW  H19  N2  H18  105.13  3.000
 UMW  H19  N2  C7   109.40  3.000
 UMW  H18  N2  C7   109.08  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
 UMW  Var_01  C7   C6  C5  N1  -40.08  30.0  1
 UMW  Var_02  C7   C8  N1  C5   -3.17  30.0  1
 UMW  Var_03  C8   N1  C5  C6   27.24  30.0  1
 UMW  Var_04  C2   C4  N1  C5  125.81  30.0  2
 UMW  Var_05  O1   C2  C4  N1  177.82  30.0  1
 UMW  Var_06  H14  C3  C2  C4  -64.32  30.0  3
 UMW  Var_07  H11  C1  C2  C4   59.44  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
 UMW  chir_01  C7  C8  C6  N2  positiv

