# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 13:12:29 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: hydrogen (1-aminocyclopropyl)phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1(CC1)[P](O)([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
 MLP  MLP  'hydrogen (1-aminocyclopropyl)phosphonate'  ligand  14  8  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MLP
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
 MLP  C1    C  CH2    0  -0.509  -1.9032  -0.7863   0.6143
 MLP  C2    C  CH2    0  -0.513  -1.8149  -0.6538  -0.8854
 MLP  C3    C  CT     0  -0.126  -0.9812   0.2196   0.0125
 MLP  N4    N  NH2    0  -0.822  -1.3226   1.6172   0.1768
 MLP  P5    P  P      0   1.165   0.8447  -0.0792   0.0752
 MLP  O6    O  OP    -1  -0.908   1.3967   0.8572  -1.0113
 MLP  O7    O  OP    -1  -0.900   1.0229  -1.5714  -0.2317
 MLP  O8    O  O      0  -0.910   1.2776   0.3103   1.4940
 MLP  H11   H  HCH2   0   0.223  -1.4833  -1.6729   1.0749
 MLP  H12   H  HCH2   0   0.220  -2.8133  -0.4341   1.0910
 MLP  H21   H  HCH2   0   0.216  -2.6664  -0.2081  -1.3910
 MLP  H22   H  HCH2   0   0.218  -1.3368  -1.4519  -1.4400
 MLP  HN41  H  HNH2   0   0.324  -0.8087   2.1392  -0.5237
 MLP  HN42  H  HNH2   0   0.322  -2.3040   1.7693  -0.0313

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
 MLP  C1  C2    single  1.508  0.020  1.508
 MLP  C1  C3    single  1.491  0.020  1.491
 MLP  C1  H11   single  0.970  0.020  1.090
 MLP  C1  H12   single  0.970  0.020  1.090
 MLP  C2  C3    single  1.505  0.020  1.505
 MLP  C2  H21   single  0.970  0.020  1.090
 MLP  C2  H22   single  0.970  0.020  1.090
 MLP  C3  N4    single  1.448  0.020  1.448
 MLP  C3  P5    single  1.851  0.020  1.851
 MLP  N4  HN41  single  0.890  0.020  1.040
 MLP  N4  HN42  single  0.890  0.020  1.040
 MLP  P5  O6    deloc   1.537  0.020  1.537
 MLP  P5  O7    deloc   1.534  0.020  1.534
 MLP  P5  O8    deloc   1.534  0.020  1.534

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
 MLP  H12   C1  H11   113.79  3.000
 MLP  H12   C1  C3    118.45  3.000
 MLP  H11   C1  C3    118.93  3.000
 MLP  H12   C1  C2    117.20  3.000
 MLP  H11   C1  C2    118.16  3.000
 MLP  C3    C1  C2     60.22  3.000
 MLP  H22   C2  H21   114.21  3.000
 MLP  H22   C2  C3    119.26  3.000
 MLP  H21   C2  C3    118.29  3.000
 MLP  H22   C2  C1    118.05  3.000
 MLP  H21   C2  C1    116.94  3.000
 MLP  C3    C2  C1     59.34  3.000
 MLP  P5    C3  N4    112.61  3.000
 MLP  P5    C3  C2    118.23  3.000
 MLP  N4    C3  C2    119.82  3.000
 MLP  P5    C3  C1    119.16  3.000
 MLP  N4    C3  C1    117.35  3.000
 MLP  C2    C3  C1     60.44  3.000
 MLP  HN42  N4  HN41  105.75  3.000
 MLP  HN42  N4  C3    110.45  3.000
 MLP  HN41  N4  C3    107.40  3.000
 MLP  O8    P5  O7    113.54  3.000
 MLP  O8    P5  O6    113.44  3.000
 MLP  O7    P5  O6    114.17  3.000
 MLP  O8    P5  C3    105.59  3.000
 MLP  O7    P5  C3    105.36  3.000
 MLP  O6    P5  C3    103.41  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
 MLP  Var_01  N4    C3  C2  C1  -106.49  30.0  1
 MLP  Var_02  O6    P5  C3  C1   161.43  30.0  3
 MLP  Var_03  HN41  N4  C3  C1  -161.19  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
 MLP  chir_01  C3  C2  N4  P5  both

