# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:37:57 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2~{S})-1-[bis[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O
#
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
 96H  96H  (2~{S})-1-[bis[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol  ligand  34  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_96H
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
 96H  C10  C  CH2   0  -0.262   0.9852  -0.9243   0.6866
 96H  O01  O  OH1   0  -0.666  -2.7430  -1.1202  -1.0925
 96H  C02  C  CH1   0   0.007  -2.6784  -0.3083   0.0623
 96H  C03  C  CH3   0  -0.674  -3.8536  -0.5621   0.9972
 96H  C04  C  CH2   0  -0.296  -1.3621  -0.4839   0.8169
 96H  N05  N  NT    0  -0.422  -0.1789  -0.4060  -0.0121
 96H  C06  C  CH2   0  -0.361  -0.0447   0.8246  -0.7652
 96H  C07  C  CH1   0   0.027   0.0577   2.1440   0.0064
 96H  O08  O  OH1   0  -0.693   1.1825   2.1784   0.8636
 96H  C09  C  CH3   0  -0.677   0.0713   3.3127  -0.9718
 96H  C11  C  CH1   0  -0.004   2.2525  -1.0374  -0.1619
 96H  O13  O  OH1   0  -0.671   2.9860   0.1880  -0.2208
 96H  C12  C  CH3   0  -0.705   3.1441  -2.1587   0.3479
 96H  H1   H  HCH2  0   0.195   1.2332  -0.3766   1.6103
 96H  H2   H  HCH2  0   0.227   0.7162  -1.9347   1.0101
 96H  H4   H  HCH1  0   0.219  -2.7575   0.7205  -0.3033
 96H  H5   H  HCH3  0   0.219  -3.8243  -1.5753   1.4055
 96H  H6   H  HCH3  0   0.224  -3.8466   0.1350   1.8362
 96H  H7   H  HCH3  0   0.236  -4.8004  -0.4374   0.4709
 96H  H8   H  HCH2  0   0.202  -1.3541   0.2305   1.6569
 96H  H9   H  HCH2  0   0.228  -1.3698  -1.4780   1.2814
 96H  H11  H  HCH2  0   0.245   0.8211   0.7415  -1.4287
 96H  H12  H  HCH2  0   0.242  -0.9006   0.9001  -1.4416
 96H  H13  H  HCH1  0   0.205  -0.8220   2.2499   0.6528
 96H  H14  H  HOH1  0   0.441   1.8931   1.6774   0.4363
 96H  H15  H  HCH3  0   0.220  -0.8476   3.3425  -1.5598
 96H  H16  H  HCH3  0   0.232   0.1579   4.2635  -0.4446
 96H  H17  H  HCH3  0   0.217   0.9110   3.2316  -1.6661
 96H  H18  H  HCH1  0   0.233   1.9584  -1.2611  -1.1917
 96H  H19  H  HOH1  0   0.457   3.5827   0.2133   0.5360
 96H  H20  H  HCH3  0   0.241   2.6352  -3.1198   0.2807
 96H  H21  H  HCH3  0   0.244   4.0635  -2.2232  -0.2346
 96H  H22  H  HCH3  0   0.228   3.4131  -1.9998   1.3959
 96H  H3   H  HOH1  0   0.440  -2.4398  -2.0032  -0.8576

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
 96H  C12  C11  single  1.521  0.020  1.521
 96H  C03  C02  single  1.523  0.020  1.523
 96H  O13  C11  single  1.429  0.020  1.429
 96H  C11  C10  single  1.529  0.020  1.529
 96H  C02  O01  single  1.413  0.020  1.413
 96H  C02  C04  single  1.527  0.020  1.527
 96H  C10  N05  single  1.453  0.020  1.453
 96H  C04  N05  single  1.447  0.020  1.447
 96H  N05  C06  single  1.449  0.020  1.449
 96H  C06  C07  single  1.532  0.020  1.532
 96H  C07  O08  single  1.415  0.020  1.415
 96H  C07  C09  single  1.524  0.020  1.524
 96H  C10  H1   single  0.970  0.020  1.090
 96H  C10  H2   single  0.970  0.020  1.090
 96H  O01  H3   single  0.850  0.020  0.980
 96H  C02  H4   single  0.970  0.020  1.090
 96H  C03  H5   single  0.970  0.020  1.090
 96H  C03  H6   single  0.970  0.020  1.090
 96H  C03  H7   single  0.970  0.020  1.090
 96H  C04  H8   single  0.970  0.020  1.090
 96H  C04  H9   single  0.970  0.020  1.090
 96H  C06  H11  single  0.970  0.020  1.090
 96H  C06  H12  single  0.970  0.020  1.090
 96H  C07  H13  single  0.970  0.020  1.090
 96H  O08  H14  single  0.850  0.020  0.980
 96H  C09  H15  single  0.970  0.020  1.090
 96H  C09  H16  single  0.970  0.020  1.090
 96H  C09  H17  single  0.970  0.020  1.090
 96H  C11  H18  single  0.970  0.020  1.090
 96H  O13  H19  single  0.850  0.020  0.980
 96H  C12  H20  single  0.970  0.020  1.090
 96H  C12  H21  single  0.970  0.020  1.090
 96H  C12  H22  single  0.970  0.020  1.090

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
 96H  H2   C10  H1   105.45  3.000
 96H  H2   C10  C11  107.42  3.000
 96H  H1   C10  C11  108.38  3.000
 96H  H2   C10  N05  105.93  3.000
 96H  H1   C10  N05  113.95  3.000
 96H  C11  C10  N05  115.05  3.000
 96H  H3   O01  C02  108.25  3.000
 96H  H4   C02  C04  109.59  3.000
 96H  H4   C02  C03  107.81  3.000
 96H  C04  C02  C03  110.03  3.000
 96H  H4   C02  O01  105.30  3.000
 96H  C04  C02  O01  112.15  3.000
 96H  C03  C02  O01  111.76  3.000
 96H  H7   C03  H6   107.67  3.000
 96H  H7   C03  H5   108.05  3.000
 96H  H6   C03  H5   107.75  3.000
 96H  H7   C03  C02  110.77  3.000
 96H  H6   C03  C02  111.14  3.000
 96H  H5   C03  C02  111.30  3.000
 96H  H9   C04  H8   105.34  3.000
 96H  H9   C04  N05  107.28  3.000
 96H  H8   C04  N05  113.30  3.000
 96H  H9   C04  C02  107.89  3.000
 96H  H8   C04  C02  107.95  3.000
 96H  N05  C04  C02  114.55  3.000
 96H  C06  N05  C04  114.79  3.000
 96H  C06  N05  C10  118.59  3.000
 96H  C04  N05  C10  111.13  3.000
 96H  H12  C06  H11  104.45  3.000
 96H  H12  C06  C07  107.72  3.000
 96H  H11  C06  C07  108.54  3.000
 96H  H12  C06  N05  107.92  3.000
 96H  H11  C06  N05  108.91  3.000
 96H  C07  C06  N05  118.42  3.000
 96H  H13  C07  C09  108.14  3.000
 96H  H13  C07  O08  106.16  3.000
 96H  C09  C07  O08  111.30  3.000
 96H  H13  C07  C06  109.05  3.000
 96H  C09  C07  C06  109.74  3.000
 96H  O08  C07  C06  112.29  3.000
 96H  H14  O08  C07  107.66  3.000
 96H  H17  C09  H16  108.11  3.000
 96H  H17  C09  H15  107.86  3.000
 96H  H16  C09  H15  107.67  3.000
 96H  H17  C09  C07  110.96  3.000
 96H  H16  C09  C07  111.04  3.000
 96H  H15  C09  C07  111.05  3.000
 96H  H18  C11  C12  108.81  3.000
 96H  H18  C11  O13  105.93  3.000
 96H  C12  C11  O13  110.19  3.000
 96H  H18  C11  C10  108.34  3.000
 96H  O13  C11  C10  112.62  3.000
 96H  C12  C11  C10  110.76  3.000
 96H  H19  O13  C11  107.93  3.000
 96H  H22  C12  H21  108.25  3.000
 96H  H22  C12  H20  107.59  3.000
 96H  H21  C12  H20  107.98  3.000
 96H  H22  C12  C11  111.00  3.000
 96H  H21  C12  C11  111.03  3.000
 96H  H20  C12  C11  110.85  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
 96H  Var_01  C02  C04  N05  C10  -164.88  30.0  1
 96H  Var_02  C07  C06  N05  C10   -73.74  30.0  3
 96H  Var_03  C11  C10  N05  C04   173.14  30.0  1

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
 96H  chir_01  C02  C03  O01  C04  positiv
 96H  chir_02  C07  O08  C06  C09  positiv
 96H  chir_03  C11  O13  C12  C10  negativ

