# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 23:43:18 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: (2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOC[C@@H](C)OC[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
 ONW  ONW  (2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine  ligand  34  13  .  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_ONW
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
 ONW  C01   C  CH3   0  -0.660  -30.3836   9.9106  -24.7365
 ONW  C02   C  CH1   0  -0.117  -31.4074   9.5059  -23.6855
 ONW  C03   C  CH2   0  -0.139  -30.7655   8.7580  -22.5287
 ONW  C05   C  CH1   0   0.016  -29.3190   6.9585  -22.0147
 ONW  C06   C  CH3   0  -0.691  -27.9697   7.6420  -21.8290
 ONW  C07   C  CH2   0  -0.133  -29.1159   5.5261  -22.4638
 ONW  C09   C  CH2   0  -0.163  -30.2231   3.5025  -22.8575
 ONW  C10   C  CH2   0  -0.198  -31.5904   2.8497  -22.7021
 ONW  C12   C  CH3   0  -0.402  -31.0116   0.6074  -22.2375
 ONW  N13   N  NH2   0  -0.796  -32.4506   8.6956  -24.3038
 ONW  O04   O  O2    0  -0.486  -30.1126   7.6031  -22.9866
 ONW  O11   O  O2    0  -0.488  -31.6026   1.5136  -23.1380
 ONW  H012  H  HCH3  0   0.220  -29.5914  10.5175  -24.2960
 ONW  H011  H  HCH3  0   0.223  -29.9274   9.0367  -25.2003
 ONW  H013  H  HCH3  0   0.226  -30.8516  10.5060  -25.5226
 ONW  H021  H  HCH1  0   0.202  -31.8071  10.4290  -23.2365
 ONW  H031  H  HCH2  0   0.198  -30.0719   9.4456  -22.0277
 ONW  H032  H  HCH2  0   0.205  -31.5352   8.4966  -21.7852
 ONW  H051  H  HCH1  0   0.203  -29.8455   6.9438  -21.0481
 ONW  H062  H  HCH3  0   0.231  -27.3979   7.1521  -21.0399
 ONW  H061  H  HCH3  0   0.226  -27.3810   7.6057  -22.7474
 ONW  H063  H  HCH3  0   0.241  -28.0805   8.6880  -21.5423
 ONW  H072  H  HCH2  0   0.202  -28.3992   5.0409  -21.7863
 ONW  H071  H  HCH2  0   0.199  -28.6620   5.5147  -23.4666
 ONW  H091  H  HCH2  0   0.203  -29.8920   3.4261  -23.9031
 ONW  H092  H  HCH2  0   0.202  -29.4710   2.9842  -22.2457
 ONW  H102  H  HCH2  0   0.204  -31.9183   2.9274  -21.6560
 ONW  H101  H  HCH2  0   0.234  -32.3182   3.3888  -23.3135
 ONW  H121  H  HCH3  0   0.234  -31.1961  -0.3991  -22.6118
 ONW  H122  H  HCH3  0   0.209  -29.9284   0.7393  -22.1446
 ONW  H123  H  HCH3  0   0.206  -31.4480   0.6874  -21.2349
 ONW  H1    H  HNH2  0   0.339  -33.1721   8.4973  -23.6207
 ONW  H132  H  HNH2  0   0.341  -32.9069   9.2426  -25.0238
 ONW  O08   O  O2    0  -0.490  -30.3428   4.8441  -22.4582

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
 ONW  N13  C02   single  1.458  0.020  1.458
 ONW  C01  C02   single  1.522  0.020  1.522
 ONW  C02  C03   single  1.520  0.020  1.520
 ONW  O04  C03   single  1.403  0.020  1.403
 ONW  O04  C05   single  1.411  0.020  1.411
 ONW  C09  O08   single  1.405  0.020  1.405
 ONW  C09  C10   single  1.523  0.020  1.523
 ONW  C07  O08   single  1.404  0.020  1.404
 ONW  C07  C05   single  1.515  0.020  1.515
 ONW  C10  O11   single  1.405  0.020  1.405
 ONW  O11  C12   single  1.408  0.020  1.408
 ONW  C05  C06   single  1.524  0.020  1.524
 ONW  C01  H012  single  0.970  0.020  1.090
 ONW  C01  H011  single  0.970  0.020  1.090
 ONW  C01  H013  single  0.970  0.020  1.090
 ONW  C02  H021  single  0.970  0.020  1.090
 ONW  C03  H031  single  0.970  0.020  1.090
 ONW  C03  H032  single  0.970  0.020  1.090
 ONW  C05  H051  single  0.970  0.020  1.090
 ONW  C06  H062  single  0.970  0.020  1.090
 ONW  C06  H061  single  0.970  0.020  1.090
 ONW  C06  H063  single  0.970  0.020  1.090
 ONW  C07  H072  single  0.970  0.020  1.090
 ONW  C07  H071  single  0.970  0.020  1.090
 ONW  C09  H091  single  0.970  0.020  1.090
 ONW  C09  H092  single  0.970  0.020  1.090
 ONW  C10  H102  single  0.970  0.020  1.090
 ONW  C10  H101  single  0.970  0.020  1.090
 ONW  C12  H121  single  0.970  0.020  1.090
 ONW  C12  H122  single  0.970  0.020  1.090
 ONW  C12  H123  single  0.970  0.020  1.090
 ONW  N13  H1    single  0.890  0.020  1.040
 ONW  N13  H132  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
 ONW  H013  C01  H011  108.09  3.000
 ONW  H013  C01  H012  107.38  3.000
 ONW  H011  C01  H012  108.30  3.000
 ONW  H013  C01  C02   110.73  3.000
 ONW  H011  C01  C02   111.24  3.000
 ONW  H012  C01  C02   110.95  3.000
 ONW  H021  C02  N13   112.26  3.000
 ONW  H021  C02  C03   104.80  3.000
 ONW  N13   C02  C03   110.57  3.000
 ONW  H021  C02  C01   107.62  3.000
 ONW  C03   C02  C01   111.86  3.000
 ONW  N13   C02  C01   109.64  3.000
 ONW  H032  C03  H031  106.39  3.000
 ONW  H032  C03  O04   110.49  3.000
 ONW  H031  C03  O04   111.74  3.000
 ONW  H032  C03  C02   109.60  3.000
 ONW  H031  C03  C02   107.82  3.000
 ONW  O04   C03  C02   110.68  3.000
 ONW  H051  C05  O04   110.00  3.000
 ONW  H051  C05  C07   108.17  3.000
 ONW  O04   C05  C07   107.66  3.000
 ONW  H051  C05  C06   108.82  3.000
 ONW  C07   C05  C06   109.97  3.000
 ONW  O04   C05  C06   112.16  3.000
 ONW  H063  C06  H061  107.94  3.000
 ONW  H063  C06  H062  107.10  3.000
 ONW  H061  C06  H062  108.12  3.000
 ONW  H063  C06  C05   111.86  3.000
 ONW  H061  C06  C05   111.11  3.000
 ONW  H062  C06  C05   110.54  3.000
 ONW  H071  C07  H072  106.75  3.000
 ONW  H071  C07  O08   111.04  3.000
 ONW  H072  C07  O08   110.67  3.000
 ONW  H071  C07  C05   109.58  3.000
 ONW  H072  C07  C05   108.79  3.000
 ONW  O08   C07  C05   109.94  3.000
 ONW  H092  C09  H091  106.89  3.000
 ONW  H092  C09  O08   110.51  3.000
 ONW  H091  C09  O08   111.25  3.000
 ONW  H092  C09  C10   110.81  3.000
 ONW  H091  C09  C10   109.73  3.000
 ONW  O08   C09  C10   107.69  3.000
 ONW  H101  C10  H102  107.40  3.000
 ONW  H101  C10  O11   106.84  3.000
 ONW  H102  C10  O11   111.09  3.000
 ONW  H101  C10  C09   109.23  3.000
 ONW  H102  C10  C09   109.55  3.000
 ONW  O11   C10  C09   112.55  3.000
 ONW  H123  C12  H122  107.90  3.000
 ONW  H123  C12  H121  108.31  3.000
 ONW  H122  C12  H121  107.93  3.000
 ONW  H123  C12  O11   111.77  3.000
 ONW  H122  C12  O11   113.08  3.000
 ONW  H121  C12  O11   107.69  3.000
 ONW  H132  N13  H1    105.32  3.000
 ONW  H132  N13  C02   108.87  3.000
 ONW  H1    N13  C02   109.41  3.000
 ONW  C05   O04  C03   114.39  3.000
 ONW  C12   O11  C10   114.21  3.000
 ONW  C09   O08  C07   112.85  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
 ONW  Var_01  C10   C09  O08  C07  175.54  30.0  1
 ONW  Var_02  O11   C10  C09  O08  177.08  30.0  3
 ONW  Var_03  H031  C03  O04  C05   50.63  30.0  3
 ONW  Var_04  H121  C12  O11  C10  172.53  30.0  3
 ONW  Var_05  H102  C10  O11  C12  -46.51  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
 ONW  chir_01  C02  N13  C01  C03  positiv
 ONW  chir_02  C05  O04  C07  C06  negativ

