# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 22:55:59 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC1CC1)[C@@H](O)C(N)=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
 1E1  1E1  (2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide  ligand  25  11  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1E1
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
 1E1  N26  N  NH2   0  -0.795   0.0910   0.0689   1.3796
 1E1  C27  C  CH1   0  -0.110   0.0934   0.3200  -0.0525
 1E1  C28  C  CH2   0  -0.434   1.3662  -0.1098  -0.7910
 1E1  C29  C  CH1   0  -0.243   2.5953   0.5991  -0.2824
 1E1  C30  C  CH2   0  -0.496   3.9562   0.0196  -0.5189
 1E1  C31  C  CH2   0  -0.491   3.3814   0.0395   0.8657
 1E1  O32  O  OH1   0  -0.675  -1.0983  -1.7325  -0.5630
 1E1  C33  C  CH1   0  -0.066  -1.1468  -0.3374  -0.6720
 1E1  C36  C  C     0   0.496  -2.4111   0.1687   0.0207
 1E1  H32  H  HNH2  0   0.336   0.2822  -0.9126   1.5468
 1E1  H33  H  HCH1  0   0.229  -0.0125   1.4020  -0.1913
 1E1  H34  H  HCH2  0   0.224   1.4995  -1.1928  -0.6983
 1E1  H35  H  HCH2  0   0.224   1.2437   0.0997  -1.8592
 1E1  H36  H  HCH1  0   0.248   2.5350   1.6834  -0.3265
 1E1  H37  H  HCH2  0   0.240   4.0194  -0.9337  -1.0304
 1E1  H38  H  HCH2  0   0.246   4.7710   0.6965  -0.7423
 1E1  H39  H  HCH2  0   0.247   3.8069   0.7264   1.5863
 1E1  H40  H  HCH2  0   0.239   3.0576  -0.9025   1.2928
 1E1  H41  H  HOH1  0   0.443  -1.7645  -1.9747   0.0978
 1E1  H42  H  HCH1  0   0.250  -1.1939  -0.0603  -1.7333
 1E1  H43  H  HNH2  0   0.407  -3.5183   1.8629   0.2783
 1E1  H44  H  HNH2  0   0.410  -2.1620   2.0515  -0.7594
 1E1  H2   H  HNH2  0   0.360   0.8574   0.5710   1.8094
 1E1  O34  O  O     0  -0.494  -3.0882  -0.5986   0.6940
 1E1  N35  N  NH2   0  -0.796  -2.7086   1.4561  -0.1612

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
 1E1  C30  C31  single  1.499  0.020  1.499
 1E1  C30  C29  single  1.498  0.020  1.498
 1E1  C31  C29  single  1.500  0.020  1.500
 1E1  C29  C28  single  1.507  0.020  1.507
 1E1  C28  C27  single  1.533  0.020  1.533
 1E1  C27  N26  single  1.454  0.020  1.454
 1E1  C27  C33  single  1.534  0.020  1.534
 1E1  O34  C36  double  1.225  0.020  1.225
 1E1  C36  N35  single  1.334  0.020  1.334
 1E1  C36  C33  single  1.528  0.020  1.528
 1E1  C33  O32  single  1.400  0.020  1.400
 1E1  N26  H32  single  0.890  0.020  1.040
 1E1  C27  H33  single  0.970  0.020  1.090
 1E1  C28  H34  single  0.970  0.020  1.090
 1E1  C28  H35  single  0.970  0.020  1.090
 1E1  C29  H36  single  0.970  0.020  1.090
 1E1  C30  H37  single  0.970  0.020  1.090
 1E1  C30  H38  single  0.970  0.020  1.090
 1E1  C31  H39  single  0.970  0.020  1.090
 1E1  C31  H40  single  0.970  0.020  1.090
 1E1  O32  H41  single  0.850  0.020  0.980
 1E1  C33  H42  single  0.970  0.020  1.090
 1E1  N35  H43  single  0.860  0.020  1.020
 1E1  N35  H44  single  0.860  0.020  1.020
 1E1  N26  H2   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
 1E1  H2   N26  H32  105.51  3.000
 1E1  H2   N26  C27  109.35  3.000
 1E1  H32  N26  C27  109.23  3.000
 1E1  H33  C27  C33  107.08  3.000
 1E1  H33  C27  C28  107.22  3.000
 1E1  C33  C27  C28  110.88  3.000
 1E1  H33  C27  N26  107.16  3.000
 1E1  C33  C27  N26  108.80  3.000
 1E1  C28  C27  N26  115.31  3.000
 1E1  H35  C28  H34  106.58  3.000
 1E1  H35  C28  C29  109.29  3.000
 1E1  H34  C28  C29  109.71  3.000
 1E1  H35  C28  C27  108.86  3.000
 1E1  H34  C28  C27  109.73  3.000
 1E1  C29  C28  C27  112.49  3.000
 1E1  H36  C29  C31  115.62  3.000
 1E1  H36  C29  C30  115.47  3.000
 1E1  C31  C29  C30   60.02  3.000
 1E1  H36  C29  C28  114.22  3.000
 1E1  C31  C29  C28  120.68  3.000
 1E1  C30  C29  C28  120.37  3.000
 1E1  H38  C30  H37  114.13  3.000
 1E1  H38  C30  C31  118.09  3.000
 1E1  H37  C30  C31  118.03  3.000
 1E1  H38  C30  C29  118.32  3.000
 1E1  H37  C30  C29  117.89  3.000
 1E1  C31  C30  C29   60.05  3.000
 1E1  H40  C31  H39  113.99  3.000
 1E1  H40  C31  C30  117.84  3.000
 1E1  H39  C31  C30  118.19  3.000
 1E1  H40  C31  C29  118.00  3.000
 1E1  H39  C31  C29  118.60  3.000
 1E1  C30  C31  C29   59.93  3.000
 1E1  H41  O32  C33  106.16  3.000
 1E1  H42  C33  C36  108.61  3.000
 1E1  H42  C33  O32  109.16  3.000
 1E1  C36  C33  O32  108.87  3.000
 1E1  H42  C33  C27  108.47  3.000
 1E1  O32  C33  C27  111.56  3.000
 1E1  C36  C33  C27  110.11  3.000
 1E1  N35  C36  O34  123.80  3.000
 1E1  N35  C36  C33  116.26  3.000
 1E1  O34  C36  C33  119.94  3.000
 1E1  H44  N35  H43  117.23  3.000
 1E1  H44  N35  C36  122.10  3.000
 1E1  H43  N35  C36  120.64  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
 1E1  CONST_01  H43  N35  C36  C33   180.00   0.0  0
 1E1  CONST_02  H44  N35  C36  C33     0.00   0.0  0
 1E1  Var_01    C31  C30  C29  C28  -110.16  30.0  1
 1E1  Var_02    H39  C31  C30  C29  -108.50  30.0  1
 1E1  Var_03    C30  C29  C28  C27   159.24  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
 1E1  chir_01  C27  C28  N26  C33  positiv
 1E1  chir_03  C33  O32  C27  C36  positiv
 1E1  chir_04  C29  C30  C31  C28  both

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
 1E1  plan-1  C33  0.020
 1E1  plan-1  C36  0.020
 1E1  plan-1  H43  0.020
 1E1  plan-1  H44  0.020
 1E1  plan-1  O34  0.020
 1E1  plan-1  N35  0.020

