# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 19:32:56 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1CCC1)[C@@H](O)C(O)=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
 12N  12N  '(2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid'  ligand  26  12  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_12N
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
 12N  N29  N  NH2    0  -0.780  -0.1640  -0.5540  -1.2633
 12N  C30  C  CH1    0  -0.102  -0.2763  -0.2535   0.1563
 12N  C31  C  CH2    0  -0.414   0.9945   0.4246   0.6587
 12N  C32  C  CH1    0  -0.202   2.2708  -0.3513   0.4038
 12N  C33  C  CH2    0  -0.435   3.5832   0.2254   0.9788
 12N  C34  C  CH2    0  -0.414   2.9304  -0.3155  -0.9895
 12N  C35  C  CH2    0  -0.460   4.3058  -0.2342  -0.3012
 12N  O36  O  OH1    0  -0.700  -1.5110   1.8220  -0.1233
 12N  C37  C  CH1    0  -0.090  -1.5200   0.5728   0.5230
 12N  C40  C  C      0   0.385  -2.8180  -0.1776   0.1561
 12N  H37  H  HNH2   0   0.340  -0.9839  -1.0599  -1.5777
 12N  H38  H  HCH1   0   0.208  -0.3703  -1.2083   0.6846
 12N  H39  H  HCH2   0   0.205   1.0916   1.4235   0.2174
 12N  H40  H  HCH2   0   0.215   0.8878   0.5818   1.7382
 12N  H41  H  HCH1   0   0.208   2.1472  -1.3894   0.7311
 12N  H42  H  HCH2   0   0.213   3.5365   1.3159   1.0417
 12N  H43  H  HCH2   0   0.220   3.9344  -0.1591   1.9377
 12N  H44  H  HCH2   0   0.217   2.7406  -1.1466  -1.6675
 12N  H45  H  HCH2   0   0.207   2.6855   0.6136  -1.5094
 12N  H46  H  HCH2   0   0.220   5.0544   0.4331  -0.7304
 12N  H47  H  HCH2   0   0.218   4.7556  -1.2210  -0.1777
 12N  H48  H  HOH1   0   0.426  -2.3319   1.7816  -0.6499
 12N  H49  H  HCH1   0   0.192  -1.5195   0.7151   1.6158
 12N  H2   H  HNH2   0   0.327  -0.1528   0.3120  -1.7898
 12N  OXT  O  OC    -1  -0.595  -3.0058  -1.2923   0.6685
 12N  O38  O  O      0  -0.609  -3.5693   0.4282  -0.6435

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
 12N  C35  C33  single  1.540  0.020  1.540
 12N  C35  C34  single  1.540  0.020  1.540
 12N  C33  C32  single  1.545  0.020  1.545
 12N  C34  C32  single  1.542  0.020  1.542
 12N  C32  C31  single  1.515  0.020  1.515
 12N  C31  C30  single  1.526  0.020  1.526
 12N  C30  N29  single  1.455  0.020  1.455
 12N  C30  C37  single  1.538  0.020  1.538
 12N  O38  C40  deloc   1.253  0.020  1.253
 12N  C40  C37  single  1.544  0.020  1.544
 12N  C37  O36  single  1.407  0.020  1.407
 12N  N29  H37  single  0.890  0.020  1.040
 12N  C30  H38  single  0.970  0.020  1.090
 12N  C31  H39  single  0.970  0.020  1.090
 12N  C31  H40  single  0.970  0.020  1.090
 12N  C32  H41  single  0.970  0.020  1.090
 12N  C33  H42  single  0.970  0.020  1.090
 12N  C33  H43  single  0.970  0.020  1.090
 12N  C34  H44  single  0.970  0.020  1.090
 12N  C34  H45  single  0.970  0.020  1.090
 12N  C35  H46  single  0.970  0.020  1.090
 12N  C35  H47  single  0.970  0.020  1.090
 12N  O36  H48  single  0.850  0.020  0.980
 12N  C37  H49  single  0.970  0.020  1.090
 12N  N29  H2   single  0.890  0.020  1.040
 12N  C40  OXT  deloc   1.241  0.020  1.241

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
 12N  H2   N29  H37  105.93  3.000
 12N  H2   N29  C30  109.34  3.000
 12N  H37  N29  C30  110.07  3.000
 12N  H38  C30  C37  106.50  3.000
 12N  H38  C30  C31  107.47  3.000
 12N  C37  C30  C31  110.88  3.000
 12N  H38  C30  N29  107.29  3.000
 12N  C37  C30  N29  113.95  3.000
 12N  C31  C30  N29  110.41  3.000
 12N  H40  C31  H39  105.93  3.000
 12N  H40  C31  C32  108.73  3.000
 12N  H39  C31  C32  108.92  3.000
 12N  H40  C31  C30  107.88  3.000
 12N  H39  C31  C30  110.26  3.000
 12N  C32  C31  C30  114.75  3.000
 12N  H41  C32  C34  109.90  3.000
 12N  H41  C32  C33  109.79  3.000
 12N  C34  C32  C33   87.96  3.000
 12N  H41  C32  C31  109.87  3.000
 12N  C34  C32  C31  120.03  3.000
 12N  C33  C32  C31  117.50  3.000
 12N  H43  C33  H42  108.34  3.000
 12N  H43  C33  C35  118.31  3.000
 12N  H42  C33  C35  111.44  3.000
 12N  H43  C33  C32  117.98  3.000
 12N  H42  C33  C32  110.95  3.000
 12N  C35  C33  C32   88.72  3.000
 12N  H45  C34  H44  108.28  3.000
 12N  H45  C34  C35  111.59  3.000
 12N  H44  C34  C35  118.30  3.000
 12N  H45  C34  C32  110.73  3.000
 12N  H44  C34  C32  118.05  3.000
 12N  C35  C34  C32   88.82  3.000
 12N  H47  C35  H46  108.34  3.000
 12N  H47  C35  C34  111.77  3.000
 12N  H46  C35  C34  117.99  3.000
 12N  H47  C35  C33  111.67  3.000
 12N  H46  C35  C33  117.81  3.000
 12N  C34  C35  C33   88.18  3.000
 12N  H48  O36  C37  101.87  3.000
 12N  H49  C37  C40  107.39  3.000
 12N  H49  C37  O36  109.94  3.000
 12N  C40  C37  O36  109.14  3.000
 12N  H49  C37  C30  107.79  3.000
 12N  O36  C37  C30  111.26  3.000
 12N  C40  C37  C30  111.24  3.000
 12N  OXT  C40  O38  127.36  3.000
 12N  OXT  C40  C37  117.76  3.000
 12N  O38  C40  C37  114.88  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
 12N  Var_01  C34  C35  C33  C32  18.86  30.0  1

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
 12N  chir_01  C30  C31  N29  C37  positiv
 12N  chir_02  C32  C31  C34  C33  negativ
 12N  chir_03  C37  O36  C30  C40  positiv

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
 12N  plan-1  C37  0.020
 12N  plan-1  C40  0.020
 12N  plan-1  OXT  0.020
 12N  plan-1  O38  0.020

