# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 11:25:08 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@](C)(CN)N1CCOCC1
#
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
 46Q  46Q  (2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine  ligand  32  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_46Q
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
 46Q  C4   C  CH2   0  -0.317  -1.6948   1.2213   0.4642
 46Q  C5   C  CH2   0  -0.305   1.1604   0.9948   0.5671
 46Q  C6   C  CH2   0  -0.179   2.4759   1.1592  -0.1718
 46Q  N1   N  NT    0  -0.433   0.3622  -0.0347  -0.0724
 46Q  C7   C  CH2   0  -0.177   2.4331  -1.0621  -0.8279
 46Q  C8   C  CH2   0  -0.311   1.1261  -1.2708  -0.0870
 46Q  N    N  NH2   0  -0.796  -1.5850   1.9796  -0.7691
 46Q  C2   C  CT    0   0.125  -1.0310  -0.1626   0.3949
 46Q  C3   C  CH3   0  -0.672  -1.1308  -0.7765   1.7987
 46Q  C1   C  CH2   0  -0.445  -1.7862  -1.0548  -0.6181
 46Q  C    C  CH3   0  -0.679  -3.3054  -1.0856  -0.4898
 46Q  O    O  O2    0  -0.487   3.2097  -0.0429  -0.2397
 46Q  H1   H  HCH2  0   0.229  -1.2370   1.8033   1.2683
 46Q  H2   H  HCH2  0   0.220  -2.7316   1.0637   0.7895
 46Q  H3   H  HCH2  0   0.189   1.3642   0.7780   1.6300
 46Q  H4   H  HCH2  0   0.248   0.6506   1.9559   0.5199
 46Q  H5   H  HCH2  0   0.193   2.2680   1.5376  -1.1834
 46Q  H6   H  HCH2  0   0.229   3.1012   1.8936   0.3395
 46Q  H8   H  HCH2  0   0.229   3.0271  -1.9777  -0.8053
 46Q  H9   H  HCH2  0   0.193   2.2186  -0.8240  -1.8800
 46Q  H10  H  HCH2  0   0.196   1.3491  -1.6444   0.9266
 46Q  H11  H  HCH2  0   0.242   0.5770  -2.0584  -0.6023
 46Q  H12  H  HNH2  0   0.341  -2.0309   1.4743  -1.5247
 46Q  H13  H  HNH2  0   0.345  -2.1121   2.8384  -0.6731
 46Q  H15  H  HCH3  0   0.228  -2.1632  -0.7809   2.1520
 46Q  H16  H  HCH3  0   0.229  -0.7785  -1.8087   1.8149
 46Q  H17  H  HCH3  0   0.230  -0.5430  -0.2101   2.5240
 46Q  H18  H  HCH2  0   0.226  -1.5121  -0.7437  -1.6303
 46Q  H19  H  HCH2  0   0.230  -1.4298  -2.0827  -0.5205
 46Q  H20  H  HCH3  0   0.235  -3.7180  -1.8272  -1.1746
 46Q  H21  H  HCH3  0   0.224  -3.6286  -1.3603   0.5151
 46Q  H22  H  HCH3  0   0.221  -3.7664  -0.1286  -0.7378

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
 46Q  O   C6   single  1.410  0.020  1.410
 46Q  O   C7   single  1.410  0.020  1.410
 46Q  C6  C5   single  1.518  0.020  1.518
 46Q  C5  N1   single  1.451  0.020  1.451
 46Q  C7  C8   single  1.517  0.020  1.517
 46Q  C8  N1   single  1.453  0.020  1.453
 46Q  C3  C2   single  1.535  0.020  1.535
 46Q  N1  C2   single  1.475  0.020  1.475
 46Q  C4  C2   single  1.536  0.020  1.536
 46Q  C4  N    single  1.452  0.020  1.452
 46Q  C2  C1   single  1.547  0.020  1.547
 46Q  C1  C    single  1.525  0.020  1.525
 46Q  C4  H1   single  0.970  0.020  1.090
 46Q  C4  H2   single  0.970  0.020  1.090
 46Q  C5  H3   single  0.970  0.020  1.090
 46Q  C5  H4   single  0.970  0.020  1.090
 46Q  C6  H5   single  0.970  0.020  1.090
 46Q  C6  H6   single  0.970  0.020  1.090
 46Q  C7  H8   single  0.970  0.020  1.090
 46Q  C7  H9   single  0.970  0.020  1.090
 46Q  C8  H10  single  0.970  0.020  1.090
 46Q  C8  H11  single  0.970  0.020  1.090
 46Q  N   H12  single  0.890  0.020  1.040
 46Q  N   H13  single  0.890  0.020  1.040
 46Q  C3  H15  single  0.970  0.020  1.090
 46Q  C3  H16  single  0.970  0.020  1.090
 46Q  C3  H17  single  0.970  0.020  1.090
 46Q  C1  H18  single  0.970  0.020  1.090
 46Q  C1  H19  single  0.970  0.020  1.090
 46Q  C   H20  single  0.970  0.020  1.090
 46Q  C   H21  single  0.970  0.020  1.090
 46Q  C   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
 46Q  H2   C4  H1   104.71  3.000
 46Q  H2   C4  C2   106.98  3.000
 46Q  H1   C4  C2   109.38  3.000
 46Q  H2   C4  N    113.46  3.000
 46Q  H1   C4  N    108.37  3.000
 46Q  C2   C4  N    113.54  3.000
 46Q  H4   C5  H3   107.55  3.000
 46Q  H4   C5  N1   110.46  3.000
 46Q  H3   C5  N1   112.75  3.000
 46Q  H4   C5  C6   106.80  3.000
 46Q  H3   C5  C6   109.27  3.000
 46Q  N1   C5  C6   109.82  3.000
 46Q  H6   C6  H5   107.91  3.000
 46Q  H6   C6  O    107.33  3.000
 46Q  H5   C6  O    110.33  3.000
 46Q  H6   C6  C5   109.95  3.000
 46Q  H5   C6  C5   108.74  3.000
 46Q  O    C6  C5   112.47  3.000
 46Q  C2   N1  C8   115.21  3.000
 46Q  C2   N1  C5   116.20  3.000
 46Q  C8   N1  C5   108.59  3.000
 46Q  H9   C7  H8   107.91  3.000
 46Q  H9   C7  O    110.48  3.000
 46Q  H8   C7  O    107.33  3.000
 46Q  H9   C7  C8   109.20  3.000
 46Q  H8   C7  C8   110.08  3.000
 46Q  O    C7  C8   111.74  3.000
 46Q  H11  C8  H10  106.96  3.000
 46Q  H11  C8  C7   107.62  3.000
 46Q  H10  C8  C7   108.73  3.000
 46Q  H11  C8  N1   110.78  3.000
 46Q  H10  C8  N1   112.65  3.000
 46Q  C7   C8  N1   109.93  3.000
 46Q  H13  N   H12  105.36  3.000
 46Q  H13  N   C4   108.86  3.000
 46Q  H12  N   C4   109.87  3.000
 46Q  C1   C2  C3   109.66  3.000
 46Q  C1   C2  N1   107.68  3.000
 46Q  C3   C2  N1   112.69  3.000
 46Q  C1   C2  C4   109.76  3.000
 46Q  N1   C2  C4   110.14  3.000
 46Q  C3   C2  C4   106.91  3.000
 46Q  H17  C3  H16  107.89  3.000
 46Q  H17  C3  H15  107.24  3.000
 46Q  H16  C3  H15  107.28  3.000
 46Q  H17  C3  C2   111.40  3.000
 46Q  H16  C3  C2   111.78  3.000
 46Q  H15  C3  C2   111.05  3.000
 46Q  H19  C1  H18  105.58  3.000
 46Q  H19  C1  C    107.37  3.000
 46Q  H18  C1  C    109.46  3.000
 46Q  H19  C1  C2   108.96  3.000
 46Q  H18  C1  C2   108.64  3.000
 46Q  C    C1  C2   116.29  3.000
 46Q  H22  C   H21  107.77  3.000
 46Q  H22  C   H20  107.09  3.000
 46Q  H21  C   H20  107.16  3.000
 46Q  H22  C   C1   112.60  3.000
 46Q  H21  C   C1   112.20  3.000
 46Q  H20  C   C1   109.75  3.000
 46Q  C7   O   C6   110.47  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
 46Q  Var_01  C7   C8  N1  C5   -58.54  30.0  1
 46Q  Var_02  C8   C7  O   C6   -56.19  30.0  1
 46Q  Var_03  C8   N1  C5  C6    57.70  30.0  1
 46Q  Var_04  O    C6  C5  N1   -57.33  30.0  1
 46Q  Var_05  O    C7  C8  N1    58.54  30.0  1
 46Q  Var_06  H12  N   C4  C2    60.19  30.0  3
 46Q  Var_07  H20  C   C1  C2  -173.63  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
 46Q  chir_01  C2  N1  C4  C1  negativ

