# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:35:25 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 1-[(4-aminobutyl)amino]ethane-1,1-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(O)(O)NCCCCN
#
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
 X51  X51  1-[(4-aminobutyl)amino]ethane-1,1-diol  ligand  26  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_X51
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
 X51  C01  C  CH3   0  -0.713  18.5271  40.6849  35.2510
 X51  C02  C  CT    0   0.597  19.7006  40.1939  34.4030
 X51  C06  C  CH2   0  -0.252  22.1733  40.2401  34.4173
 X51  C07  C  CH2   0  -0.443  23.3388  40.2024  35.3951
 X51  C08  C  CH2   0  -0.428  24.6798  40.0231  34.6973
 X51  C09  C  CH2   0  -0.269  25.8450  39.9749  35.6735
 X51  N05  N  NH1   0  -0.651  20.9194  40.4190  35.1305
 X51  N10  N  NH2   0  -0.797  27.1075  39.7921  34.9716
 X51  O03  O  OH1   0  -0.659  19.5771  38.8335  34.1023
 X51  O04  O  OH1   0  -0.664  19.6666  40.7718  33.1211
 X51  H1   H  HCH3  0   0.233  18.5170  40.1920  36.2234
 X51  H2   H  HCH3  0   0.228  18.5842  41.7611  35.4266
 X51  H3   H  HCH3  0   0.241  17.5844  40.4739  34.7471
 X51  H4   H  HCH2  0   0.217  22.1362  39.2939  33.8736
 X51  H5   H  HCH2  0   0.195  22.3562  41.0231  33.6692
 X51  H6   H  HCH2  0   0.212  23.3543  41.1297  35.9788
 X51  H7   H  HCH2  0   0.214  23.1785  39.3898  36.1100
 X51  H8   H  HCH2  0   0.211  24.6632  39.0968  34.1117
 X51  H9   H  HCH2  0   0.213  24.8440  40.8369  33.9842
 X51  H10  H  HCH2  0   0.210  25.8912  40.9213  36.2195
 X51  H11  H  HCH2  0   0.185  25.6442  39.1973  36.4253
 X51  H12  H  HNH1  0   0.350  20.9027  41.3180  35.5960
 X51  H14  H  HNH2  0   0.343  27.8682  39.7915  35.6391
 X51  H15  H  HNH2  0   0.335  27.1204  38.8722  34.5474
 X51  H17  H  HOH1  0   0.446  19.7273  38.3431  34.9174
 X51  H18  H  HOH1  0   0.447  19.6990  41.7292  33.2202

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
 X51  O04  C02  single  1.407  0.020  1.407
 X51  C02  O03  single  1.399  0.020  1.399
 X51  C02  C01  single  1.529  0.020  1.529
 X51  C02  N05  single  1.437  0.020  1.437
 X51  C06  N05  single  1.454  0.020  1.454
 X51  C06  C07  single  1.522  0.020  1.522
 X51  C08  C07  single  1.522  0.020  1.522
 X51  C08  C09  single  1.521  0.020  1.521
 X51  N10  C09  single  1.456  0.020  1.456
 X51  C01  H1   single  0.970  0.020  1.090
 X51  C01  H2   single  0.970  0.020  1.090
 X51  C01  H3   single  0.970  0.020  1.090
 X51  C06  H4   single  0.970  0.020  1.090
 X51  C06  H5   single  0.970  0.020  1.090
 X51  C07  H6   single  0.970  0.020  1.090
 X51  C07  H7   single  0.970  0.020  1.090
 X51  C08  H8   single  0.970  0.020  1.090
 X51  C08  H9   single  0.970  0.020  1.090
 X51  C09  H10  single  0.970  0.020  1.090
 X51  C09  H11  single  0.970  0.020  1.090
 X51  N05  H12  single  0.890  0.020  1.040
 X51  N10  H14  single  0.890  0.020  1.040
 X51  N10  H15  single  0.890  0.020  1.040
 X51  O03  H17  single  0.850  0.020  0.980
 X51  O04  H18  single  0.850  0.020  0.980

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
 X51  H3   C01  H2   108.08  3.000
 X51  H3   C01  H1   108.48  3.000
 X51  H2   C01  H1   107.62  3.000
 X51  H3   C01  C02  110.21  3.000
 X51  H2   C01  C02  111.45  3.000
 X51  H1   C01  C02  110.89  3.000
 X51  O04  C02  O03  101.63  3.000
 X51  O03  C02  N05  109.64  3.000
 X51  O04  C02  N05  114.67  3.000
 X51  N05  C02  C01  108.66  3.000
 X51  O03  C02  C01  111.34  3.000
 X51  O04  C02  C01  110.79  3.000
 X51  H5   C06  H4   106.51  3.000
 X51  H5   C06  N05  112.96  3.000
 X51  H4   C06  N05  108.77  3.000
 X51  H5   C06  C07  109.13  3.000
 X51  H4   C06  C07  108.93  3.000
 X51  N05  C06  C07  110.40  3.000
 X51  H7   C07  H6   106.41  3.000
 X51  H7   C07  C08  109.95  3.000
 X51  H6   C07  C08  109.35  3.000
 X51  H7   C07  C06  109.02  3.000
 X51  H6   C07  C06  109.40  3.000
 X51  C08  C07  C06  112.53  3.000
 X51  H9   C08  H8   106.42  3.000
 X51  H9   C08  C09  109.08  3.000
 X51  H8   C08  C09  109.13  3.000
 X51  H9   C08  C07  110.08  3.000
 X51  H8   C08  C07  109.34  3.000
 X51  C09  C08  C07  112.61  3.000
 X51  H11  C09  H10  106.15  3.000
 X51  H11  C09  N10  113.51  3.000
 X51  H10  C09  N10  108.22  3.000
 X51  H11  C09  C08  108.74  3.000
 X51  H10  C09  C08  108.99  3.000
 X51  N10  C09  C08  111.03  3.000
 X51  H12  N05  C06  110.44  3.000
 X51  H12  N05  C02  110.97  3.000
 X51  C06  N05  C02  117.64  3.000
 X51  H15  N10  H14  105.43  3.000
 X51  H15  N10  C09  109.08  3.000
 X51  H14  N10  C09  109.51  3.000
 X51  H17  O03  C02  107.43  3.000
 X51  H18  O04  C02  108.29  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
 X51  Var_01  C06  N05  C02  C01  -169.56  30.0  3
 X51  Var_02  C07  C06  N05  C02  -167.05  30.0  1
 X51  Var_03  C09  C08  C07  C06  -179.57  30.0  1
 X51  Var_04  N10  C09  C08  C07   179.54  30.0  3
 X51  Var_05  N05  C06  C07  C08  -179.72  30.0  1
 X51  Var_06  H14  N10  C09  C08   178.29  30.0  3
 X51  Var_07  H1   C01  C02  N05   -56.63  30.0  3

