# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 00:02:34 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (1R)-6-hydroxy-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](=C/C=C)\[C@@H]1CCc2ccc(O)cc12
#
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
 MA0  MA0  (1R)-6-hydroxy-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium  ligand  31  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MA0
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
 MA0  C13   C  C2    0  -0.439   4.9377   1.1116   0.6230
 MA0  C12   C  C1    0  -0.273   3.9291   0.7488  -0.1776
 MA0  C11   C  C1    0   0.139   2.7812   0.1211   0.4075
 MA0  N10   N  N     1  -0.333   1.7366  -0.2713  -0.2335
 MA0  C9    C  CR15  0  -0.185   0.6326  -0.9229   0.4826
 MA0  C1    C  CH2   0  -0.464   0.3858  -2.3715   0.0286
 MA0  C2    C  CH2   0  -0.491  -1.1191  -2.5929   0.2462
 MA0  C3    C  CR56  0   0.064  -1.6878  -1.2067   0.1289
 MA0  C8    C  CR56  0   0.115  -0.6935  -0.2469   0.2584
 MA0  C7    C  CR16  0  -0.389  -0.9628   1.1090   0.2206
 MA0  C4    C  CR16  0  -0.310  -2.9997  -0.7969  -0.0476
 MA0  C5    C  CR16  0  -0.378  -3.2944   0.5589  -0.1016
 MA0  C6    C  CR6   0   0.358  -2.2832   1.5128   0.0291
 MA0  O6    O  OH1   0  -0.633  -2.5285   2.8371  -0.0246
 MA0  C10   C  CH3   0  -0.585   1.6144  -0.1121  -1.6831
 MA0  H131  H  H     0   0.295   4.9078   0.9433   1.6919
 MA0  H132  H  H     0   0.299   5.8215   1.5888   0.2249
 MA0  H12   H  H     0   0.316   3.9766   0.9221  -1.2438
 MA0  H11   H  H     0   0.344   2.7817  -0.0441   1.4788
 MA0  H9    H  HCR5  0   0.314   0.8933  -0.8952   1.5429
 MA0  H1C1  H  HCH2  0   0.270   0.6181  -2.4758  -1.0327
 MA0  H1C2  H  HCH2  0   0.272   1.0124  -3.0750   0.5735
 MA0  H2C1  H  HCH2  0   0.261  -1.5407  -3.2939  -0.4746
 MA0  H2C2  H  HCH2  0   0.259  -1.3107  -3.0023   1.2417
 MA0  H7    H  HCR6  0   0.263  -0.1790   1.8512   0.3216
 MA0  H4    H  HCR6  0   0.260  -3.7981  -1.5211  -0.1511
 MA0  H5    H  HCR6  0   0.274  -4.3194   0.8786  -0.2531
 MA0  H6    H  HOH1  0   0.475  -3.4666   3.0009  -0.1724
 MA0  H101  H  HCH3  0   0.303   2.3300  -0.7557  -2.1900
 MA0  H102  H  HCH3  0   0.298   0.6118  -0.3844  -1.9935
 MA0  H103  H  HCH3  0   0.300   1.7903   0.9229  -1.9635

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
 MA0  C13  C12   double    1.338  0.020  1.338
 MA0  C13  H131  single    0.930  0.020  1.080
 MA0  C13  H132  single    0.930  0.020  1.080
 MA0  C12  C11   single    1.433  0.020  1.433
 MA0  C12  H12   single    0.930  0.020  1.080
 MA0  C11  N10   double    1.287  0.020  1.287
 MA0  C11  H11   single    0.930  0.020  1.080
 MA0  N10  C9    single    1.468  0.020  1.468
 MA0  N10  C10   single    1.463  0.020  1.463
 MA0  C9   C1    single    1.538  0.020  1.538
 MA0  C9   C8    single    1.505  0.020  1.505
 MA0  C9   H9    single    0.970  0.020  1.090
 MA0  C1   C2    single    1.537  0.020  1.537
 MA0  C1   H1C1  single    0.970  0.020  1.090
 MA0  C1   H1C2  single    0.970  0.020  1.090
 MA0  C2   C3    single    1.503  0.020  1.503
 MA0  C2   H2C1  single    0.970  0.020  1.090
 MA0  C2   H2C2  single    0.970  0.020  1.090
 MA0  C3   C8    aromatic  1.388  0.020  1.388
 MA0  C3   C4    aromatic  1.386  0.020  1.386
 MA0  C8   C7    aromatic  1.383  0.020  1.383
 MA0  C7   C6    aromatic  1.394  0.020  1.394
 MA0  C7   H7    single    0.930  0.020  1.080
 MA0  C4   C5    aromatic  1.389  0.020  1.389
 MA0  C4   H4    single    0.930  0.020  1.080
 MA0  C5   C6    aromatic  1.396  0.020  1.396
 MA0  C5   H5    single    0.930  0.020  1.080
 MA0  C6   O6    single    1.348  0.020  1.348
 MA0  O6   H6    single    0.850  0.020  0.980
 MA0  C10  H101  single    0.970  0.020  1.090
 MA0  C10  H102  single    0.970  0.020  1.090
 MA0  C10  H103  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
 MA0  H132  C13  H131  117.08  3.000
 MA0  H132  C13  C12   121.05  3.000
 MA0  H131  C13  C12   121.87  3.000
 MA0  H12   C12  C11   120.53  3.000
 MA0  H12   C12  C13   120.90  3.000
 MA0  C11   C12  C13   118.57  3.000
 MA0  H11   C11  N10   116.50  3.000
 MA0  H11   C11  C12   118.03  3.000
 MA0  N10   C11  C12   125.47  3.000
 MA0  C10   N10  C9    117.94  3.000
 MA0  C10   N10  C11   121.87  3.000
 MA0  C9    N10  C11   120.18  3.000
 MA0  H9    C9   C8    110.08  3.000
 MA0  H9    C9   C1    110.41  3.000
 MA0  C8    C9   C1    103.75  3.000
 MA0  H9    C9   N10   106.43  3.000
 MA0  C8    C9   N10   112.98  3.000
 MA0  C1    C9   N10   113.25  3.000
 MA0  H1C2  C1   H1C1  107.61  3.000
 MA0  H1C2  C1   C2    113.57  3.000
 MA0  H1C1  C1   C2    109.41  3.000
 MA0  H1C2  C1   C9    111.63  3.000
 MA0  H1C1  C1   C9    110.05  3.000
 MA0  C2    C1   C9    104.54  3.000
 MA0  H2C2  C2   H2C1  107.06  3.000
 MA0  H2C2  C2   C3    110.49  3.000
 MA0  H2C1  C2   C3    113.27  3.000
 MA0  H2C2  C2   C1    110.76  3.000
 MA0  H2C1  C2   C1    112.20  3.000
 MA0  C3    C2   C1    103.10  3.000
 MA0  C4    C3   C8    119.05  3.000
 MA0  C4    C3   C2    129.87  3.000
 MA0  C8    C3   C2    111.07  3.000
 MA0  C7    C8   C3    122.41  3.000
 MA0  C7    C8   C9    128.02  3.000
 MA0  C3    C8   C9    109.54  3.000
 MA0  H7    C7   C6    119.95  3.000
 MA0  H7    C7   C8    121.86  3.000
 MA0  C6    C7   C8    118.18  3.000
 MA0  H4    C4   C5    119.52  3.000
 MA0  H4    C4   C3    120.82  3.000
 MA0  C5    C4   C3    119.65  3.000
 MA0  H5    C5   C6    119.75  3.000
 MA0  H5    C5   C4    119.60  3.000
 MA0  C6    C5   C4    120.65  3.000
 MA0  O6    C6   C5    122.39  3.000
 MA0  O6    C6   C7    117.55  3.000
 MA0  C5    C6   C7    120.06  3.000
 MA0  H6    O6   C6    110.50  3.000
 MA0  H103  C10  H102  108.36  3.000
 MA0  H103  C10  H101  109.68  3.000
 MA0  H102  C10  H101  109.04  3.000
 MA0  H103  C10  N10   110.23  3.000
 MA0  H102  C10  N10   109.48  3.000
 MA0  H101  C10  N10   110.02  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
 MA0  CONST_01  C6    C7   C8   C3      0.00   0.0  0
 MA0  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 MA0  CONST_03  C5    C4   C3   C8      0.00   0.0  0
 MA0  CONST_04  C5    C6   C7   C8      0.00   0.0  0
 MA0  CONST_05  C4    C3   C8   C7      0.00   0.0  0
 MA0  CONST_06  C4    C5   C6   C7      0.00   0.0  0
 MA0  CONST_07  O6    C6   C7   C8    180.00   0.0  0
 MA0  CONST_08  O6    C6   C5   C4    180.00   0.0  0
 MA0  CONST_09  H7    C7   C8   C9      0.00   0.0  0
 MA0  CONST_10  H4    C4   C3   C2      0.00   0.0  0
 MA0  CONST_11  H5    C5   C4   C3    180.00   0.0  0
 MA0  Var_01    C3    C2   C1   C9     26.75  30.0  1
 MA0  Var_02    C8    C3   C2   C1    -16.94  30.0  1
 MA0  Var_03    C9    N10  C11  C12   179.00   0.0  2
 MA0  Var_04    H101  C10  N10  C9   -111.11  30.0  3
 MA0  Var_05    N10   C11  C12  C13   179.49  30.0  2
 MA0  Var_06    H131  C13  C12  C11     0.04   0.0  2

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
 MA0  chir_01  C9  N10  C1  C8  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
 MA0  plan-1  C13   0.020
 MA0  plan-1  C12   0.020
 MA0  plan-1  C11   0.020
 MA0  plan-1  H131  0.020
 MA0  plan-1  H132  0.020
 MA0  plan-1  H12   0.020
 MA0  plan-2  C9    0.020
 MA0  plan-2  C2    0.020
 MA0  plan-2  C3    0.020
 MA0  plan-2  C8    0.020
 MA0  plan-2  C7    0.020
 MA0  plan-2  C4    0.020
 MA0  plan-2  C5    0.020
 MA0  plan-2  C6    0.020
 MA0  plan-2  O6    0.020
 MA0  plan-2  H7    0.020
 MA0  plan-2  H4    0.020
 MA0  plan-2  H5    0.020
 MA0  plan-3  C12   0.020
 MA0  plan-3  C11   0.020
 MA0  plan-3  N10   0.020
 MA0  plan-3  C9    0.020
 MA0  plan-3  C10   0.020
 MA0  plan-3  H11   0.020

