# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:54:00 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2S)-2-methylbutan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CN
#
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
 MBA  MBA  (2S)-2-methylbutan-1-amine  ligand  19  6  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MBA
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
 MBA  N     N  NH2   0  -0.806   0.1106   0.3249  -2.4571
 MBA  C1    C  CH2   0  -0.264   0.6984  -0.2131  -1.2379
 MBA  C2    C  CH1   0  -0.224  -0.0524   0.2289   0.0166
 MBA  C2'   C  CH3   0  -0.671  -1.4926  -0.2738   0.0088
 MBA  C3    C  CH2   0  -0.412   0.7080  -0.2339   1.2612
 MBA  C4    C  CH3   0  -0.666   0.1575   0.3023   2.5762
 MBA  HN1   H  HNH2  0   0.341  -0.7524  -0.1610  -2.6659
 MBA  HN2   H  HNH2  0   0.346   0.7224   0.1202  -3.2371
 MBA  H11   H  HCH2  0   0.217   1.7262   0.1545  -1.1726
 MBA  H12   H  HCH2  0   0.181   0.7671  -1.3125  -1.2345
 MBA  H2    H  HCH1  0   0.204  -0.0670   1.3263   0.0169
 MBA  H2'1  H  HCH3  0   0.211  -1.5229  -1.3666  -0.0160
 MBA  H2'2  H  HCH3  0   0.232  -2.0409   0.0504   0.8938
 MBA  H2'3  H  HCH3  0   0.226  -2.0473   0.0939  -0.8561
 MBA  H31   H  HCH2  0   0.216   1.7536   0.0747   1.1637
 MBA  H32   H  HCH2  0   0.207   0.7192  -1.3290   1.2900
 MBA  H41   H  HCH3  0   0.227   0.7936   0.0089   3.4123
 MBA  H42   H  HCH3  0   0.215   0.1075   1.3930   2.5680
 MBA  H43   H  HCH3  0   0.220  -0.8448  -0.0722   2.7863

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
 MBA  N    C1    single  1.456  0.020  1.456
 MBA  N    HN1   single  0.890  0.020  1.040
 MBA  N    HN2   single  0.890  0.020  1.040
 MBA  C1   C2    single  1.527  0.020  1.527
 MBA  C1   H11   single  0.970  0.020  1.090
 MBA  C1   H12   single  0.970  0.020  1.090
 MBA  C2   C2'   single  1.525  0.020  1.525
 MBA  C2   C3    single  1.530  0.020  1.530
 MBA  C2   H2    single  0.970  0.020  1.090
 MBA  C2'  H2'1  single  0.970  0.020  1.090
 MBA  C2'  H2'2  single  0.970  0.020  1.090
 MBA  C2'  H2'3  single  0.970  0.020  1.090
 MBA  C3   C4    single  1.523  0.020  1.523
 MBA  C3   H31   single  0.970  0.020  1.090
 MBA  C3   H32   single  0.970  0.020  1.090
 MBA  C4   H41   single  0.970  0.020  1.090
 MBA  C4   H42   single  0.970  0.020  1.090
 MBA  C4   H43   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
 MBA  HN2   N    HN1   105.02  3.000
 MBA  HN2   N    C1    109.05  3.000
 MBA  HN1   N    C1    109.84  3.000
 MBA  H12   C1   H11   106.07  3.000
 MBA  H12   C1   C2    108.48  3.000
 MBA  H11   C1   C2    108.40  3.000
 MBA  H12   C1   N     113.36  3.000
 MBA  H11   C1   N     107.76  3.000
 MBA  C2    C1   N     112.47  3.000
 MBA  H2    C2   C3    107.99  3.000
 MBA  H2    C2   C2'   108.48  3.000
 MBA  C3    C2   C2'   111.94  3.000
 MBA  H2    C2   C1    107.23  3.000
 MBA  C3    C2   C1    109.65  3.000
 MBA  C2'   C2   C1    111.38  3.000
 MBA  H2'3  C2'  H2'2  106.71  3.000
 MBA  H2'3  C2'  H2'1  107.74  3.000
 MBA  H2'2  C2'  H2'1  107.55  3.000
 MBA  H2'3  C2'  C2    111.89  3.000
 MBA  H2'2  C2'  C2    111.88  3.000
 MBA  H2'1  C2'  C2    110.83  3.000
 MBA  H32   C3   H31   105.93  3.000
 MBA  H32   C3   C4    109.44  3.000
 MBA  H31   C3   C4    108.84  3.000
 MBA  H32   C3   C2    109.20  3.000
 MBA  H31   C3   C2    108.48  3.000
 MBA  C4    C3   C2    114.59  3.000
 MBA  H43   C4   H42   107.60  3.000
 MBA  H43   C4   H41   107.22  3.000
 MBA  H42   C4   H41   107.52  3.000
 MBA  H43   C4   C3    112.19  3.000
 MBA  H42   C4   C3    111.21  3.000
 MBA  H41   C4   C3    110.87  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
 MBA  Var_01  HN1  N   C1  C2   -73.94  30.0  3
 MBA  Var_02  H41  C4  C3  C2  -174.97  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
 MBA  chir_01  C2  C1  C2'  C3  negativ

