# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 22:42:48 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: (2~{S})-1-methoxypropan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[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
 3IE  3IE  "(2~{S})-1-methoxypropan-2-amine"  ligand  17  6  .  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_3IE
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
 3IE  C01   C  CH3   0  -0.685  -17.0321  50.4357  -25.2876
 3IE  C02   C  CH1   0  -0.046  -16.6558  51.4117  -24.1816
 3IE  C03   C  CH2   0  -0.176  -17.4679  52.7119  -24.2914
 3IE  C05   C  CH3   0  -0.394  -17.4843  54.8221  -25.2929
 3IE  N06   N  NH2   0  -0.809  -16.7692  50.7448  -22.8922
 3IE  O04   O  O2    0  -0.412  -16.7604  53.6409  -25.0757
 3IE  H012  H  HCH3  0   0.236  -16.3874  49.5567  -25.2720
 3IE  H013  H  HCH3  0   0.214  -18.0658  50.0997  -25.1752
 3IE  H011  H  HCH3  0   0.216  -16.9414  50.9038  -26.2687
 3IE  H021  H  HCH1  0   0.239  -15.6036  51.6833  -24.3180
 3IE  H032  H  HCH2  0   0.216  -17.6665  53.1178  -23.2877
 3IE  H031  H  HCH2  0   0.147  -18.4514  52.5083  -24.7443
 3IE  H051  H  HCH3  0   0.230  -16.8784  55.4831  -25.9124
 3IE  H052  H  HCH3  0   0.167  -18.4330  54.6371  -25.8120
 3IE  H053  H  HCH3  0   0.220  -17.7152  55.3445  -24.3559
 3IE  H061  H  HNH2  0   0.332  -16.5336  51.3928  -22.1499
 3IE  H062  H  HNH2  0   0.306  -17.7358  50.4831  -22.7306

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
 3IE  O04  C05   single  1.402  0.020  1.402
 3IE  O04  C03   single  1.407  0.020  1.407
 3IE  C01  C02   single  1.522  0.020  1.522
 3IE  C03  C02   single  1.537  0.020  1.537
 3IE  C02  N06   single  1.456  0.020  1.456
 3IE  C01  H012  single  0.970  0.020  1.090
 3IE  C01  H013  single  0.970  0.020  1.090
 3IE  C01  H011  single  0.970  0.020  1.090
 3IE  C02  H021  single  0.970  0.020  1.090
 3IE  C03  H032  single  0.970  0.020  1.090
 3IE  C03  H031  single  0.970  0.020  1.090
 3IE  C05  H051  single  0.970  0.020  1.090
 3IE  C05  H052  single  0.970  0.020  1.090
 3IE  C05  H053  single  0.970  0.020  1.090
 3IE  N06  H061  single  0.890  0.020  1.040
 3IE  N06  H062  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
 3IE  H011  C01  H013  107.64  3.000
 3IE  H011  C01  H012  108.04  3.000
 3IE  H013  C01  H012  108.06  3.000
 3IE  H011  C01  C02   110.96  3.000
 3IE  H013  C01  C02   110.87  3.000
 3IE  H012  C01  C02   111.12  3.000
 3IE  H021  C02  N06   107.39  3.000
 3IE  H021  C02  C03   106.79  3.000
 3IE  N06   C02  C03   114.18  3.000
 3IE  H021  C02  C01   107.82  3.000
 3IE  N06   C02  C01   109.30  3.000
 3IE  C03   C02  C01   111.09  3.000
 3IE  H031  C03  H032  106.38  3.000
 3IE  H031  C03  O04   109.99  3.000
 3IE  H032  C03  O04   110.83  3.000
 3IE  H031  C03  C02   110.17  3.000
 3IE  H032  C03  C02   110.00  3.000
 3IE  O04   C03  C02   109.44  3.000
 3IE  H053  C05  H052  107.59  3.000
 3IE  H053  C05  H051  108.28  3.000
 3IE  H052  C05  H051  108.30  3.000
 3IE  H053  C05  O04   112.17  3.000
 3IE  H052  C05  O04   112.19  3.000
 3IE  H051  C05  O04   108.17  3.000
 3IE  H062  N06  H061  105.66  3.000
 3IE  H062  N06  C02   109.48  3.000
 3IE  H061  N06  C02   109.74  3.000
 3IE  C05   O04  C03   112.52  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
 3IE  Var_01  C05   O04  C03  C02   176.01  30.0  1
 3IE  Var_02  H051  C05  O04  C03  -179.44  30.0  3
 3IE  Var_03  H052  C05  O04  C03   -60.04  30.0  3
 3IE  Var_04  H053  C05  O04  C03    61.21  30.0  3
 3IE  Var_05  H032  C03  O04  C05   -62.50  30.0  3
 3IE  Var_06  H031  C03  O04  C05    54.85  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
 3IE  chir_01  C02  C01  C03  N06  negativ

