# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:39:35 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 7-amino-4-methyl-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)Oc2cc(N)ccc12
#
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
 MCM  MCM  7-amino-4-methyl-2H-chromen-2-one  ligand  22  13  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MCM
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
 MCM  N     N  NH2   0  -0.861  -0.8926   0.1141  -3.8401
 MCM  CA    C  CR6   0   0.471  -0.3630   0.0444  -2.5914
 MCM  C2    C  CR16  0  -0.440  -1.1862   0.0328  -1.4609
 MCM  C3    C  CR66  0   0.323  -0.6174   0.0116  -0.2016
 MCM  C4    C  CR6   0   0.508  -1.0495  -0.0231   2.1453
 MCM  C5    C  CR16  0  -0.574   0.3698  -0.0417   2.3703
 MCM  C6    C  CR6   0   0.179   1.2606  -0.0302   1.3490
 MCM  C7    C  CR66  0  -0.108   0.7668  -0.0030   0.0001
 MCM  C8    C  CR16  0  -0.218   1.5748   0.0050  -1.1461
 MCM  C9    C  CR16  0  -0.367   1.0344   0.0277  -2.4068
 MCM  C10   C  CH3   0  -0.734   2.7314  -0.0441   1.6052
 MCM  O1    O  O     0  -0.555  -1.4688   0.0023   0.8498
 MCM  O2    O  OC    0  -0.229  -1.9093  -0.0256   2.9952
 MCM  HN1   H  HNH2  0   0.398  -0.3115  -0.1452  -4.6192
 MCM  HN2   H  HNH2  0   0.385  -1.8673  -0.1040  -3.9607
 MCM  H2    H  HCR6  0   0.267  -2.2645   0.0401  -1.5635
 MCM  H5    H  HCR6  0   0.230   0.6957  -0.0627   3.4013
 MCM  H8    H  HCR6  0   0.275   2.6515  -0.0076  -1.0414
 MCM  H9    H  HCR6  0   0.256   1.6858   0.0345  -3.2714
 MCM  H101  H  HCH3  0   0.263   2.9462  -0.0799   2.6710
 MCM  H102  H  HCH3  0   0.282   3.2022  -0.9078   1.1328
 MCM  H103  H  HCH3  0   0.249   3.2076   0.8463   1.1908

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
 MCM  N    CA    single    1.358  0.020  1.358
 MCM  N    HN1   single    0.890  0.020  1.040
 MCM  N    HN2   single    0.890  0.020  1.040
 MCM  CA   C2    aromatic  1.399  0.020  1.399
 MCM  CA   C9    aromatic  1.410  0.020  1.410
 MCM  C2   C3    aromatic  1.382  0.020  1.382
 MCM  C2   H2    single    0.930  0.020  1.080
 MCM  C3   C7    aromatic  1.399  0.020  1.399
 MCM  C3   O1    aromatic  1.353  0.020  1.353
 MCM  C4   C5    aromatic  1.437  0.020  1.437
 MCM  C4   O1    aromatic  1.362  0.020  1.362
 MCM  C4   O2    double    1.209  0.020  1.209
 MCM  C5   C6    aromatic  1.355  0.020  1.355
 MCM  C5   H5    single    0.930  0.020  1.080
 MCM  C6   C7    aromatic  1.437  0.020  1.437
 MCM  C6   C10   single    1.493  0.020  1.493
 MCM  C7   C8    aromatic  1.402  0.020  1.402
 MCM  C8   C9    aromatic  1.372  0.020  1.372
 MCM  C8   H8    single    0.930  0.020  1.080
 MCM  C9   H9    single    0.930  0.020  1.080
 MCM  C10  H101  single    0.970  0.020  1.090
 MCM  C10  H102  single    0.970  0.020  1.090
 MCM  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
 MCM  HN2   N    HN1   114.26  3.000
 MCM  HN2   N    CA    118.48  3.000
 MCM  HN1   N    CA    118.27  3.000
 MCM  C9    CA   C2    118.53  3.000
 MCM  C9    CA   N     120.50  3.000
 MCM  C2    CA   N     120.94  3.000
 MCM  H2    C2   C3    119.74  3.000
 MCM  H2    C2   CA    120.62  3.000
 MCM  C3    C2   CA    119.64  3.000
 MCM  O1    C3   C7    120.70  3.000
 MCM  O1    C3   C2    116.70  3.000
 MCM  C7    C3   C2    122.60  3.000
 MCM  O2    C4   O1    116.73  3.000
 MCM  O2    C4   C5    126.31  3.000
 MCM  O1    C4   C5    116.95  3.000
 MCM  H5    C5   C6    121.37  3.000
 MCM  H5    C5   C4    116.56  3.000
 MCM  C6    C5   C4    122.07  3.000
 MCM  C10   C6   C7    120.00  3.000
 MCM  C10   C6   C5    121.20  3.000
 MCM  C7    C6   C5    118.80  3.000
 MCM  C8    C7   C6    124.71  3.000
 MCM  C8    C7   C3    116.88  3.000
 MCM  C6    C7   C3    118.41  3.000
 MCM  H8    C8   C9    118.76  3.000
 MCM  H8    C8   C7    119.62  3.000
 MCM  C9    C8   C7    121.62  3.000
 MCM  H9    C9   C8    119.81  3.000
 MCM  H9    C9   CA    119.47  3.000
 MCM  C8    C9   CA    120.73  3.000
 MCM  H103  C10  H102  107.04  3.000
 MCM  H103  C10  H101  108.22  3.000
 MCM  H102  C10  H101  108.24  3.000
 MCM  H103  C10  C6    110.92  3.000
 MCM  H102  C10  C6    110.98  3.000
 MCM  H101  C10  C6    111.28  3.000
 MCM  C4    O1   C3    123.07  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
 MCM  CONST_01  C7    C3   C2  CA    0.00   0.0  0
 MCM  CONST_02  O1    C3   C2  CA  180.00   0.0  0
 MCM  CONST_03  C7    C8   C9  CA    0.00   0.0  0
 MCM  CONST_04  C8    C9   CA  C2    0.00   0.0  0
 MCM  CONST_05  C6    C7   C3  C2  180.00   0.0  0
 MCM  CONST_06  C8    C7   C3  C2    0.00   0.0  0
 MCM  CONST_07  C4    O1   C3  C2  180.00   0.0  0
 MCM  CONST_08  C9    CA   C2  C3    0.00   0.0  0
 MCM  CONST_09  C5    C6   C7  C3    0.00   0.0  0
 MCM  CONST_10  C9    C8   C7  C3    0.00   0.0  0
 MCM  CONST_11  C5    C4   O1  C3    0.00   0.0  0
 MCM  CONST_12  C7    C6   C5  C4    0.00   0.0  0
 MCM  CONST_13  C7    C3   O1  C4    0.00   0.0  0
 MCM  CONST_14  C8    C7   C6  C5  180.00   0.0  0
 MCM  CONST_15  O1    C4   C5  C6    0.00   0.0  0
 MCM  CONST_16  O1    C3   C7  C6    0.00   0.0  0
 MCM  CONST_17  C9    C8   C7  C6  180.00   0.0  0
 MCM  CONST_18  O1    C3   C7  C8  180.00   0.0  0
 MCM  CONST_19  C3    C2   CA  N   180.00   0.0  0
 MCM  CONST_20  C8    C9   CA  N   180.00   0.0  0
 MCM  CONST_21  C10   C6   C7  C3  180.00   0.0  0
 MCM  CONST_22  O2    C4   O1  C3  180.00   0.0  0
 MCM  CONST_23  C10   C6   C5  C4  180.00   0.0  0
 MCM  CONST_24  O2    C4   C5  C6  180.00   0.0  0
 MCM  CONST_25  C10   C6   C7  C8    0.00   0.0  0
 MCM  CONST_26  H8    C8   C9  CA  180.00   0.0  0
 MCM  CONST_27  H9    C9   CA  C2  180.00   0.0  0
 MCM  CONST_28  H2    C2   C3  C7  180.00   0.0  0
 MCM  CONST_29  H5    C5   C6  C7  180.00   0.0  0
 MCM  Var_01    H101  C10  C6  C5    0.92  30.0  2

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
 MCM  plan-1  N    0.020
 MCM  plan-1  CA   0.020
 MCM  plan-1  C2   0.020
 MCM  plan-1  C3   0.020
 MCM  plan-1  C6   0.020
 MCM  plan-1  C7   0.020
 MCM  plan-1  C8   0.020
 MCM  plan-1  C9   0.020
 MCM  plan-1  O1   0.020
 MCM  plan-1  H2   0.020
 MCM  plan-1  H8   0.020
 MCM  plan-1  H9   0.020
 MCM  plan-2  N    0.020
 MCM  plan-2  CA   0.020
 MCM  plan-2  HN1  0.020
 MCM  plan-2  HN2  0.020
 MCM  plan-3  C4   0.020
 MCM  plan-3  C5   0.020
 MCM  plan-3  O1   0.020
 MCM  plan-3  O2   0.020

