# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 22:56:09 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: (2~{R})-1-(2-methoxyethoxy)propan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOC[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
 4RH  4RH  "(2~{R})-1-(2-methoxyethoxy)propan-2-amine"  ligand  24  9  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4RH
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
 4RH  C01   C  CH3   0  -0.660  -34.3056  41.3402  -71.8046
 4RH  C02   C  CH1   0  -0.122  -34.6713  42.8161  -71.8225
 4RH  C03   C  CH2   0  -0.116  -33.4462  43.6989  -71.6330
 4RH  C05   C  CH2   0  -0.162  -31.3962  44.2844  -72.6056
 4RH  C06   C  CH2   0  -0.165  -30.5772  44.0654  -73.8627
 4RH  C08   C  CH3   0  -0.392  -28.5546  44.6659  -74.8610
 4RH  N09   N  NH2   0  -0.803  -35.5860  43.1030  -70.7236
 4RH  O04   O  O2    0  -0.490  -32.5817  43.5440  -72.7293
 4RH  O07   O  O2    0  -0.483  -29.3881  44.8007  -73.7401
 4RH  H011  H  HCH3  0   0.228  -35.1933  40.7186  -71.9354
 4RH  H012  H  HCH3  0   0.228  -33.6088  41.0927  -72.6040
 4RH  H013  H  HCH3  0   0.216  -33.8441  41.0711  -70.8520
 4RH  H021  H  HCH1  0   0.200  -35.1065  43.0524  -72.8056
 4RH  H031  H  HCH2  0   0.191  -32.9481  43.4248  -70.6913
 4RH  H032  H  HCH2  0   0.202  -33.7572  44.7509  -71.5370
 4RH  H052  H  HCH2  0   0.201  -30.8219  43.9660  -71.7240
 4RH  H051  H  HCH2  0   0.200  -31.6097  45.3561  -72.4827
 4RH  H061  H  HCH2  0   0.201  -31.1526  44.3879  -74.7426
 4RH  H062  H  HCH2  0   0.201  -30.3685  42.9931  -73.9893
 4RH  H082  H  HCH3  0   0.233  -27.6646  45.2721  -74.6951
 4RH  H083  H  HCH3  0   0.203  -28.2409  43.6269  -75.0188
 4RH  H081  H  HCH3  0   0.203  -29.0418  45.0119  -75.7808
 4RH  H1    H  HNH2  0   0.343  -35.9499  44.0437  -70.8187
 4RH  H092  H  HNH2  0   0.346  -36.3917  42.4930  -70.7890

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
 4RH  C08  O07   single  1.403  0.020  1.403
 4RH  O07  C06   single  1.403  0.020  1.403
 4RH  C06  C05   single  1.516  0.020  1.516
 4RH  O04  C05   single  1.403  0.020  1.403
 4RH  O04  C03   single  1.405  0.020  1.405
 4RH  C01  C02   single  1.521  0.020  1.521
 4RH  C02  C03   single  1.522  0.020  1.522
 4RH  C02  N09   single  1.458  0.020  1.458
 4RH  C01  H011  single  0.970  0.020  1.090
 4RH  C01  H012  single  0.970  0.020  1.090
 4RH  C01  H013  single  0.970  0.020  1.090
 4RH  C02  H021  single  0.970  0.020  1.090
 4RH  C03  H031  single  0.970  0.020  1.090
 4RH  C03  H032  single  0.970  0.020  1.090
 4RH  C05  H052  single  0.970  0.020  1.090
 4RH  C05  H051  single  0.970  0.020  1.090
 4RH  C06  H061  single  0.970  0.020  1.090
 4RH  C06  H062  single  0.970  0.020  1.090
 4RH  C08  H082  single  0.970  0.020  1.090
 4RH  C08  H083  single  0.970  0.020  1.090
 4RH  C08  H081  single  0.970  0.020  1.090
 4RH  N09  H1    single  0.890  0.020  1.040
 4RH  N09  H092  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
 4RH  H013  C01  H012  108.30  3.000
 4RH  H013  C01  H011  107.93  3.000
 4RH  H012  C01  H011  107.64  3.000
 4RH  H013  C01  C02   110.55  3.000
 4RH  H012  C01  C02   111.46  3.000
 4RH  H011  C01  C02   110.84  3.000
 4RH  H021  C02  N09   112.50  3.000
 4RH  H021  C02  C03   107.75  3.000
 4RH  N09   C02  C03   107.28  3.000
 4RH  H021  C02  C01   108.30  3.000
 4RH  N09   C02  C01   109.45  3.000
 4RH  C03   C02  C01   111.59  3.000
 4RH  H032  C03  H031  106.94  3.000
 4RH  H032  C03  O04   110.32  3.000
 4RH  H031  C03  O04   111.22  3.000
 4RH  H032  C03  C02   109.74  3.000
 4RH  H031  C03  C02   109.06  3.000
 4RH  O04   C03  C02   109.53  3.000
 4RH  H051  C05  H052  107.10  3.000
 4RH  H051  C05  O04   111.10  3.000
 4RH  H052  C05  O04   111.05  3.000
 4RH  H051  C05  C06   109.77  3.000
 4RH  H052  C05  C06   109.94  3.000
 4RH  O04   C05  C06   107.88  3.000
 4RH  H062  C06  H061  107.04  3.000
 4RH  H062  C06  O07   111.11  3.000
 4RH  H061  C06  O07   111.08  3.000
 4RH  H062  C06  C05   109.80  3.000
 4RH  H061  C06  C05   109.78  3.000
 4RH  O07   C06  C05   108.03  3.000
 4RH  H081  C08  H083  107.77  3.000
 4RH  H081  C08  H082  108.36  3.000
 4RH  H083  C08  H082  108.39  3.000
 4RH  H081  C08  O07   112.07  3.000
 4RH  H083  C08  O07   112.07  3.000
 4RH  H082  C08  O07   108.06  3.000
 4RH  H092  N09  H1    105.52  3.000
 4RH  H092  N09  C02   109.38  3.000
 4RH  H1    N09  C02   109.71  3.000
 4RH  C05   O04  C03   113.14  3.000
 4RH  C08   O07  C06   112.53  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
 4RH  Var_01  C05   O04  C03  C02  -177.47  30.0  1
 4RH  Var_02  C06   C05  O04  C03  -178.28  30.0  3
 4RH  Var_03  C08   O07  C06  C05  -179.92  30.0  1
 4RH  Var_04  O07   C06  C05  O04  -179.78  30.0  1
 4RH  Var_05  H052  C05  O04  C03    61.18  30.0  3
 4RH  Var_06  H051  C05  O04  C03   -57.91  30.0  3
 4RH  Var_07  H031  C03  O04  C05   -56.85  30.0  3
 4RH  Var_08  H032  C03  O04  C05    61.64  30.0  3
 4RH  Var_09  H082  C08  O07  C06   179.30  30.0  3
 4RH  Var_10  H083  C08  O07  C06   -61.34  30.0  3
 4RH  Var_11  H081  C08  O07  C06    59.98  30.0  3
 4RH  Var_12  H061  C06  O07  C08   -59.46  30.0  3
 4RH  Var_13  H062  C06  O07  C08    59.58  30.0  3
 4RH  Var_14  H061  C06  C05  O04    58.96  30.0  1
 4RH  Var_15  H062  C06  C05  O04   -58.46  30.0  1
 4RH  Var_16  H052  C05  C06  O07   -58.55  30.0  3
 4RH  Var_17  H051  C05  C06  O07    59.02  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
 4RH  chir_01  C02  C01  C03  N09  positiv

