# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 16:23:18 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: [(2~{R})-1-(trimethyl-$l^{4}-azanyl)propan-2-yl] ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[N](C)(C)C)OC(C)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 J0R  J0R  "[(2R)-1-(trimethyl-$l^4-azanyl)propan-2-yl] ethanoate"  ligand  29  11  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J0R
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
 J0R  C1   C  CH3   0  -0.706  -6.9270   3.4593  20.9023
 J0R  C2   C  CH1   0  -0.005  -7.5875   2.7910  19.7099
 J0R  C5   C  CH3   0  -0.551  -5.0111   0.9026  20.4514
 J0R  C7   C  C     0   0.575  -8.1919   4.6050  18.2816
 J0R  C6   C  CH3   0  -0.541  -5.0811   1.7871  18.1832
 J0R  C8   C  CH3   0  -0.768  -7.8575   5.2510  16.9716
 J0R  C3   C  CH2   0  -0.330  -7.2232   1.3457  19.3980
 J0R  C4   C  CH3   0  -0.550  -5.8276  -0.4667  18.6407
 J0R  N1   N  NT    1  -0.388  -5.7870   0.9287  19.1776
 J0R  O1   O  O2    0  -0.460  -7.3960   3.5580  18.5170
 J0R  O2   O  O     0  -0.438  -9.0627   4.9568  19.0333
 J0R  H1   H  HCH3  0   0.254  -6.9597   2.8018  21.7708
 J0R  H2   H  HCH3  0   0.247  -5.8900   3.7322  20.7098
 J0R  H3   H  HCH3  0   0.270  -7.4643   4.3698  21.1613
 J0R  H4   H  HCH1  0   0.284  -8.6600   2.7174  19.9163
 J0R  H5   H  HCH3  0   0.296  -5.5344   0.2834  21.1755
 J0R  H6   H  HCH3  0   0.299  -4.0303   0.4796  20.2492
 J0R  H7   H  HCH3  0   0.299  -4.8891   1.9068  20.8383
 J0R  H8   H  HCH3  0   0.294  -4.9472   2.7877  18.5801
 J0R  H9   H  HCH3  0   0.293  -4.1072   1.3459  17.9868
 J0R  H10  H  HCH3  0   0.295  -5.6585   1.8206  17.2641
 J0R  H11  H  HCH3  0   0.264  -8.4631   6.1401  16.8221
 J0R  H12  H  HCH3  0   0.272  -6.8026   5.5222  16.9324
 J0R  H13  H  HCH3  0   0.275  -8.0424   4.5545  16.1527
 J0R  H14  H  HCH2  0   0.313  -7.5907   0.7231  20.2139
 J0R  H15  H  HCH2  0   0.314  -7.7600   1.0540  18.4953
 J0R  H16  H  HCH3  0   0.297  -6.3567  -1.1047  19.3439
 J0R  H17  H  HCH3  0   0.298  -6.3406  -0.4657  17.6828
 J0R  H18  H  HCH3  0   0.297  -4.8090  -0.8236  18.5133

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
 J0R  C8  C7   single  1.498  0.020  1.498
 J0R  O1  C7   single  1.336  0.020  1.336
 J0R  O1  C2   single  1.431  0.020  1.431
 J0R  C7  O2   double  1.203  0.020  1.203
 J0R  C6  N1   single  1.491  0.020  1.491
 J0R  C4  N1   single  1.496  0.020  1.496
 J0R  C3  C2   single  1.523  0.020  1.523
 J0R  C3  N1   single  1.512  0.020  1.512
 J0R  C2  C1   single  1.518  0.020  1.518
 J0R  N1  C5   single  1.492  0.020  1.492
 J0R  C1  H1   single  0.970  0.020  1.090
 J0R  C1  H2   single  0.970  0.020  1.090
 J0R  C1  H3   single  0.970  0.020  1.090
 J0R  C2  H4   single  0.970  0.020  1.090
 J0R  C5  H5   single  0.970  0.020  1.090
 J0R  C5  H6   single  0.970  0.020  1.090
 J0R  C5  H7   single  0.970  0.020  1.090
 J0R  C6  H8   single  0.970  0.020  1.090
 J0R  C6  H9   single  0.970  0.020  1.090
 J0R  C6  H10  single  0.970  0.020  1.090
 J0R  C8  H11  single  0.970  0.020  1.090
 J0R  C8  H12  single  0.970  0.020  1.090
 J0R  C8  H13  single  0.970  0.020  1.090
 J0R  C3  H14  single  0.970  0.020  1.090
 J0R  C3  H15  single  0.970  0.020  1.090
 J0R  C4  H16  single  0.970  0.020  1.090
 J0R  C4  H17  single  0.970  0.020  1.090
 J0R  C4  H18  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
 J0R  H3   C1  H2   107.60  3.000
 J0R  H3   C1  H1   107.47  3.000
 J0R  H2   C1  H1   108.69  3.000
 J0R  H3   C1  C2   109.90  3.000
 J0R  H2   C1  C2   112.68  3.000
 J0R  H1   C1  C2   110.32  3.000
 J0R  H4   C2  O1   108.92  3.000
 J0R  H4   C2  C3   102.08  3.000
 J0R  O1   C2  C3   107.81  3.000
 J0R  H4   C2  C1   107.93  3.000
 J0R  C3   C2  C1   118.33  3.000
 J0R  O1   C2  C1   111.13  3.000
 J0R  H7   C5  H6   109.00  3.000
 J0R  H7   C5  H5   110.15  3.000
 J0R  H6   C5  H5   109.67  3.000
 J0R  H7   C5  N1   110.33  3.000
 J0R  H6   C5  N1   108.50  3.000
 J0R  H5   C5  N1   109.17  3.000
 J0R  O2   C7  O1   123.39  3.000
 J0R  O2   C7  C8   125.58  3.000
 J0R  O1   C7  C8   111.03  3.000
 J0R  H10  C6  H9   109.62  3.000
 J0R  H10  C6  H8   110.30  3.000
 J0R  H9   C6  H8   109.26  3.000
 J0R  H10  C6  N1   109.30  3.000
 J0R  H9   C6  N1   108.11  3.000
 J0R  H8   C6  N1   110.21  3.000
 J0R  H13  C8  H12  107.22  3.000
 J0R  H13  C8  H11  108.96  3.000
 J0R  H12  C8  H11  109.33  3.000
 J0R  H13  C8  C7   110.07  3.000
 J0R  H12  C8  C7   110.78  3.000
 J0R  H11  C8  C7   110.41  3.000
 J0R  H15  C3  H14  107.51  3.000
 J0R  H15  C3  N1   105.86  3.000
 J0R  H14  C3  N1   105.77  3.000
 J0R  H15  C3  C2   107.81  3.000
 J0R  H14  C3  C2   107.95  3.000
 J0R  N1   C3  C2   121.27  3.000
 J0R  H18  C4  H17  109.84  3.000
 J0R  H18  C4  H16  109.83  3.000
 J0R  H17  C4  H16  109.94  3.000
 J0R  H18  C4  N1   108.85  3.000
 J0R  H17  C4  N1   109.17  3.000
 J0R  H16  C4  N1   109.18  3.000
 J0R  C4   N1  C3   106.50  3.000
 J0R  C3   N1  C6   112.84  3.000
 J0R  C4   N1  C6   108.09  3.000
 J0R  C3   N1  C5   111.99  3.000
 J0R  C4   N1  C5   107.72  3.000
 J0R  C6   N1  C5   109.46  3.000
 J0R  C7   O1  C2   119.15  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
 J0R  Var_01  C8   C7  O1  C2  -178.46  30.0  3
 J0R  Var_02  O2   C7  O1  C2     1.00  30.0  3
 J0R  Var_03  C6   N1  C3  C2   -50.79  30.0  3
 J0R  Var_04  C4   N1  C3  C2  -169.22  30.0  3
 J0R  Var_05  C5   N1  C3  C2    73.26  30.0  3
 J0R  Var_06  H8   C6  N1  C5   -57.48  30.0  3
 J0R  Var_07  H9   C6  N1  C5    61.88  30.0  3
 J0R  Var_08  H10  C6  N1  C5  -178.85  30.0  3
 J0R  Var_09  H16  C4  N1  C5    62.93  30.0  3
 J0R  Var_10  H17  C4  N1  C5  -176.86  30.0  3
 J0R  Var_11  H18  C4  N1  C5   -56.96  30.0  3
 J0R  Var_12  H14  C3  N1  C5   -49.84  30.0  3
 J0R  Var_13  H15  C3  N1  C5  -163.75  30.0  3
 J0R  Var_14  H16  C4  N1  C6  -178.89  30.0  3
 J0R  Var_15  H17  C4  N1  C6   -58.67  30.0  3
 J0R  Var_16  H18  C4  N1  C6    61.22  30.0  3
 J0R  Var_17  H14  C3  N1  C6  -173.89  30.0  3
 J0R  Var_18  H15  C3  N1  C6    72.19  30.0  3
 J0R  Var_19  H5   C5  N1  C6   179.47  30.0  3
 J0R  Var_20  H6   C5  N1  C6   -61.05  30.0  3
 J0R  Var_21  H7   C5  N1  C6    58.30  30.0  3
 J0R  Var_22  H8   C6  N1  C3    67.96  30.0  3
 J0R  Var_23  H9   C6  N1  C3  -172.69  30.0  3
 J0R  Var_24  H10  C6  N1  C3   -53.42  30.0  3
 J0R  Var_25  H16  C4  N1  C3   -57.38  30.0  3
 J0R  Var_26  H17  C4  N1  C3    62.83  30.0  3
 J0R  Var_27  H18  C4  N1  C3  -177.27  30.0  3
 J0R  Var_28  H5   C5  N1  C3    53.55  30.0  3
 J0R  Var_29  H6   C5  N1  C3   173.03  30.0  3
 J0R  Var_30  H7   C5  N1  C3   -67.63  30.0  3
 J0R  Var_31  H8   C6  N1  C4  -174.55  30.0  3
 J0R  Var_32  H9   C6  N1  C4   -55.19  30.0  3
 J0R  Var_33  H10  C6  N1  C4    64.08  30.0  3
 J0R  Var_34  H14  C3  N1  C4    67.68  30.0  3
 J0R  Var_35  H15  C3  N1  C4   -46.24  30.0  3
 J0R  Var_36  H5   C5  N1  C4   -63.23  30.0  3
 J0R  Var_37  H6   C5  N1  C4    56.25  30.0  3
 J0R  Var_38  H7   C5  N1  C4   175.59  30.0  3
 J0R  Var_39  H11  C8  C7  O1  -176.10  30.0  3
 J0R  Var_40  H12  C8  C7  O1   -54.84  30.0  3
 J0R  Var_41  H13  C8  C7  O1    63.57  30.0  3
 J0R  Var_42  H11  C8  C7  O2     4.45  30.0  3
 J0R  Var_43  H12  C8  C7  O2   125.71  30.0  3
 J0R  Var_44  H13  C8  C7  O2  -115.88  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
 J0R  chir_01  C2  O1  C3  C1  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 J0R  plan-1  C7  0.020
 J0R  plan-1  C8  0.020
 J0R  plan-1  O1  0.020
 J0R  plan-1  O2  0.020

