# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:57:30 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: 3,4-dihydro-2~{H}-chromene-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2OCCCc2c1
#
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
 SLS  SLS  3,4-dihydro-2~{H}-chromene-6-carboxamide  ligand  24  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SLS
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
 SLS  C4   C  CR6   0   0.377  49.7680  117.3839  31.6972
 SLS  C5   C  CH2   0  -0.190  50.0495  118.5899  33.7211
 SLS  C6   C  CH2   0  -0.495  51.4885  118.8406  33.3281
 SLS  C7   C  CH2   0  -0.479  52.0653  117.5729  32.7155
 SLS  C8   C  CR6   0   0.006  51.1148  117.0075  31.6947
 SLS  N    N  NH2   0  -0.818  52.2880  114.0088  28.9003
 SLS  O    O  O     0  -0.488  50.4897  114.5254  27.6499
 SLS  C1   C  CR6   0  -0.046  50.6920  115.6089  29.7471
 SLS  C2   C  CR16  0  -0.272  49.3590  116.0213  29.7560
 SLS  C3   C  CR16  0  -0.344  48.8984  116.8909  30.7226
 SLS  C9   C  CR16  0  -0.340  51.5486  116.1232  30.7158
 SLS  O1   O  O2    0  -0.476  49.2464  118.2363  32.5967
 SLS  H1   H  HCH2  0   0.251  49.5853  119.4780  34.1469
 SLS  H2   H  HCH2  0   0.228  49.9945  117.7895  34.4675
 SLS  H3   H  HCH2  0   0.256  52.0527  119.1369  34.2133
 SLS  H4   H  HCH2  0   0.246  51.5407  119.6705  32.6186
 SLS  H5   H  HCH2  0   0.255  52.2414  116.8337  33.5027
 SLS  H6   H  HCH2  0   0.260  53.0340  117.7690  32.2523
 SLS  H7   H  HNH2  0   0.402  52.6058  113.3369  28.2211
 SLS  H8   H  HNH2  0   0.411  52.7289  113.9784  29.8027
 SLS  H9   H  HCR6  0   0.259  48.6730  115.6496  29.0072
 SLS  H10  H  HCR6  0   0.264  47.8604  117.1992  30.7315
 SLS  H11  H  HCR6  0   0.252  52.6018  115.8652  30.7151
 SLS  C    C  C     0   0.484  51.1396  114.6718  28.6783

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
 SLS  O   C    double    1.225  0.020  1.225
 SLS  C   N    single    1.345  0.020  1.345
 SLS  C   C1   single    1.490  0.020  1.490
 SLS  C1  C2   aromatic  1.395  0.020  1.395
 SLS  C1  C9   aromatic  1.392  0.020  1.392
 SLS  C2  C3   aromatic  1.379  0.020  1.379
 SLS  C9  C8   aromatic  1.389  0.020  1.389
 SLS  C3  C4   aromatic  1.396  0.020  1.396
 SLS  C4  C8   aromatic  1.398  0.020  1.398
 SLS  C4  O1   single    1.345  0.020  1.345
 SLS  C8  C7   single    1.505  0.020  1.505
 SLS  O1  C5   single    1.426  0.020  1.426
 SLS  C7  C6   single    1.521  0.020  1.521
 SLS  C6  C5   single    1.513  0.020  1.513
 SLS  C5  H1   single    0.970  0.020  1.090
 SLS  C5  H2   single    0.970  0.020  1.090
 SLS  C6  H3   single    0.970  0.020  1.090
 SLS  C6  H4   single    0.970  0.020  1.090
 SLS  C7  H5   single    0.970  0.020  1.090
 SLS  C7  H6   single    0.970  0.020  1.090
 SLS  N   H7   single    0.860  0.020  1.020
 SLS  N   H8   single    0.860  0.020  1.020
 SLS  C2  H9   single    0.930  0.020  1.080
 SLS  C3  H10  single    0.930  0.020  1.080
 SLS  C9  H11  single    0.930  0.020  1.080

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
 SLS  O1   C4  C3  116.69  3.000
 SLS  O1   C4  C8  123.05  3.000
 SLS  C3   C4  C8  120.24  3.000
 SLS  H2   C5  H1  107.94  3.000
 SLS  H2   C5  O1  109.13  3.000
 SLS  H1   C5  O1  105.69  3.000
 SLS  H2   C5  C6  110.23  3.000
 SLS  H1   C5  C6  111.84  3.000
 SLS  O1   C5  C6  111.84  3.000
 SLS  H4   C6  H3  107.21  3.000
 SLS  H4   C6  C7  110.68  3.000
 SLS  H3   C6  C7  110.92  3.000
 SLS  H4   C6  C5  109.87  3.000
 SLS  H3   C6  C5  109.04  3.000
 SLS  C7   C6  C5  109.10  3.000
 SLS  H6   C7  H5  106.49  3.000
 SLS  H6   C7  C8  109.89  3.000
 SLS  H5   C7  C8  109.62  3.000
 SLS  H6   C7  C6  110.96  3.000
 SLS  H5   C7  C6  109.53  3.000
 SLS  C8   C7  C6  110.28  3.000
 SLS  C9   C8  C7  121.33  3.000
 SLS  C7   C8  C4  120.40  3.000
 SLS  C9   C8  C4  118.26  3.000
 SLS  H8   N   H7  116.56  3.000
 SLS  H8   N   C   122.55  3.000
 SLS  H7   N   C   119.16  3.000
 SLS  C9   C1  C2  118.32  3.000
 SLS  C9   C1  C   123.14  3.000
 SLS  C2   C1  C   118.51  3.000
 SLS  H9   C2  C3  119.35  3.000
 SLS  H9   C2  C1  120.00  3.000
 SLS  C3   C2  C1  120.65  3.000
 SLS  H10  C3  C2  120.35  3.000
 SLS  H10  C3  C4  119.40  3.000
 SLS  C2   C3  C4  120.25  3.000
 SLS  H11  C9  C1  120.63  3.000
 SLS  H11  C9  C8  117.09  3.000
 SLS  C1   C9  C8  122.26  3.000
 SLS  C5   O1  C4  117.78  3.000
 SLS  C1   C   O   121.19  3.000
 SLS  C1   C   N   116.62  3.000
 SLS  O    C   N   122.19  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
 SLS  CONST_01  C1   C2  C3  C4     0.00   0.0  0
 SLS  CONST_02  C1   C9  C8  C4     0.00   0.0  0
 SLS  CONST_03  C2   C1  C9  C8     0.00   0.0  0
 SLS  CONST_04  C2   C3  C4  C8     0.00   0.0  0
 SLS  CONST_05  C9   C1  C2  C3     0.00   0.0  0
 SLS  CONST_06  C9   C8  C4  C3     0.00   0.0  0
 SLS  CONST_07  C    C1  C9  C8   180.00   0.0  0
 SLS  CONST_08  C3   C2  C1  C    180.00   0.0  0
 SLS  CONST_09  H9   C2  C3  C4   180.00   0.0  0
 SLS  CONST_10  H11  C9  C8  C4   180.00   0.0  0
 SLS  CONST_11  H10  C3  C4  C8   180.00   0.0  0
 SLS  CONST_12  H7   N   C   C1   180.00   0.0  0
 SLS  CONST_13  H8   N   C   C1     0.00   0.0  0
 SLS  Var_01    C6   C7  C8  C4   -18.90  30.0  1
 SLS  Var_02    C6   C5  O1  C4    41.91  30.0  1
 SLS  Var_03    C3   C4  O1  C5   170.33  30.0  1
 SLS  Var_04    C8   C7  C6  C5    47.37  30.0  1
 SLS  Var_05    O1   C5  C6  C7   -60.49  30.0  1
 SLS  Var_06    C2   C1  C   N   -161.92  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
 SLS  plan-1  N    0.020
 SLS  plan-1  O    0.020
 SLS  plan-1  C1   0.020
 SLS  plan-1  H7   0.020
 SLS  plan-1  H8   0.020
 SLS  plan-1  C    0.020
 SLS  plan-2  C4   0.020
 SLS  plan-2  C7   0.020
 SLS  plan-2  C8   0.020
 SLS  plan-2  C1   0.020
 SLS  plan-2  C2   0.020
 SLS  plan-2  C3   0.020
 SLS  plan-2  C9   0.020
 SLS  plan-2  O1   0.020
 SLS  plan-2  H9   0.020
 SLS  plan-2  H10  0.020
 SLS  plan-2  H11  0.020
 SLS  plan-2  C    0.020

