# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 02:54:44 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-(4,7-dihydro-1H-inden-6-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NC1=CCC2=C(CC=C2)C1
#
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
 1QB  1QB  N-(4,7-dihydro-1H-inden-6-yl)acetamide  ligand  26  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1QB
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
 1QB  O13  O  O     0  -0.476   2.7728   1.5724   0.5097
 1QB  C11  C  C     0   0.496   3.0702   0.4543   0.1253
 1QB  C12  C  CH3   0  -0.789   4.5006   0.0349  -0.1201
 1QB  N10  N  NH1   0  -0.710   2.1743  -0.5344  -0.1274
 1QB  C7   C  C     0   0.395   0.7733  -0.5421  -0.0049
 1QB  C3   C  CH2   0  -0.561   0.0456   0.7749   0.0346
 1QB  C9   C  C1    0  -0.366   0.1517  -1.7261   0.0143
 1QB  C5   C  CH2   0  -0.523  -1.3314  -1.9197   0.0553
 1QB  C2   C  CR5   0   0.072  -2.0483  -0.6174   0.0164
 1QB  C6   C  CR15  0  -0.254  -3.4967  -0.4051  -0.0109
 1QB  C8   C  CR15  0  -0.272  -3.7484   0.9121  -0.0421
 1QB  C4   C  CH2   0  -0.520  -2.4518   1.6623  -0.0364
 1QB  C1   C  CR5   0   0.023  -1.4287   0.5715  -0.0005
 1QB  H1   H  HCH3  0   0.264   5.1731   0.8665   0.0706
 1QB  H2   H  HCH3  0   0.268   4.7788  -0.7948   0.5314
 1QB  H3   H  HCH3  0   0.267   4.6379  -0.3003  -1.1490
 1QB  H4   H  HNH1  0   0.409   2.5748  -1.4265  -0.3771
 1QB  H5   H  HCH2  0   0.264   0.3281   1.3362   0.9289
 1QB  H6   H  HCH2  0   0.253   0.3674   1.3996  -0.8055
 1QB  H7   H  H     0   0.247   0.7517  -2.6305  -0.0188
 1QB  H8   H  HCH2  0   0.245  -1.6455  -2.5555  -0.7813
 1QB  H9   H  HCH2  0   0.247  -1.6117  -2.4853   0.9524
 1QB  H10  H  HCR5  0   0.244  -4.2318  -1.1993  -0.0071
 1QB  H11  H  HCR5  0   0.245  -4.7194   1.3855  -0.0714
 1QB  H12  H  HCH2  0   0.266  -2.3466   2.3041  -0.9189
 1QB  H13  H  HCH2  0   0.266  -2.3712   2.3328   0.8270

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
 1QB  C6   C2   single  1.464  0.020  1.464
 1QB  C6   C8   double  1.341  0.020  1.341
 1QB  C5   C2   single  1.487  0.020  1.487
 1QB  C5   C9   single  1.496  0.020  1.496
 1QB  C2   C1   double  1.341  0.020  1.341
 1QB  C8   C4   single  1.498  0.020  1.498
 1QB  C9   C7   double  1.337  0.020  1.337
 1QB  C1   C4   single  1.496  0.020  1.496
 1QB  C1   C3   single  1.489  0.020  1.489
 1QB  C7   C3   single  1.505  0.020  1.505
 1QB  C7   N10  single  1.406  0.020  1.406
 1QB  O13  C11  double  1.219  0.020  1.219
 1QB  N10  C11  single  1.358  0.020  1.358
 1QB  C11  C12  single  1.511  0.020  1.511
 1QB  C12  H1   single  0.970  0.020  1.090
 1QB  C12  H2   single  0.970  0.020  1.090
 1QB  C12  H3   single  0.970  0.020  1.090
 1QB  N10  H4   single  0.860  0.020  1.020
 1QB  C3   H5   single  0.970  0.020  1.090
 1QB  C3   H6   single  0.970  0.020  1.090
 1QB  C9   H7   single  0.930  0.020  1.080
 1QB  C5   H8   single  0.970  0.020  1.090
 1QB  C5   H9   single  0.970  0.020  1.090
 1QB  C6   H10  single  0.930  0.020  1.080
 1QB  C8   H11  single  0.930  0.020  1.080
 1QB  C4   H12  single  0.970  0.020  1.090
 1QB  C4   H13  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
 1QB  N10  C11  C12  113.10  3.000
 1QB  C12  C11  O13  122.47  3.000
 1QB  N10  C11  O13  124.43  3.000
 1QB  H3   C12  H2   107.31  3.000
 1QB  H3   C12  H1   108.84  3.000
 1QB  H2   C12  H1   108.63  3.000
 1QB  H3   C12  C11  110.96  3.000
 1QB  H2   C12  C11  110.83  3.000
 1QB  H1   C12  C11  110.19  3.000
 1QB  H4   N10  C7   114.33  3.000
 1QB  H4   N10  C11  115.33  3.000
 1QB  C7   N10  C11  130.17  3.000
 1QB  C9   C7   C3   123.33  3.000
 1QB  C3   C7   N10  118.63  3.000
 1QB  C9   C7   N10  117.98  3.000
 1QB  H6   C3   H5   104.99  3.000
 1QB  H6   C3   C1   110.54  3.000
 1QB  H5   C3   C1   110.20  3.000
 1QB  H6   C3   C7   109.69  3.000
 1QB  H5   C3   C7   110.23  3.000
 1QB  C1   C3   C7   111.02  3.000
 1QB  H7   C9   C5   116.15  3.000
 1QB  H7   C9   C7   118.70  3.000
 1QB  C5   C9   C7   125.14  3.000
 1QB  H9   C5   H8   104.58  3.000
 1QB  H9   C5   C2   110.47  3.000
 1QB  H8   C5   C2   110.47  3.000
 1QB  H9   C5   C9   110.02  3.000
 1QB  H8   C5   C9   109.75  3.000
 1QB  C2   C5   C9   111.34  3.000
 1QB  C1   C2   C6   109.17  3.000
 1QB  C1   C2   C5   123.65  3.000
 1QB  C6   C2   C5   127.19  3.000
 1QB  H10  C6   C8   126.39  3.000
 1QB  H10  C6   C2   124.44  3.000
 1QB  C8   C6   C2   109.17  3.000
 1QB  H11  C8   C4   123.95  3.000
 1QB  H11  C8   C6   126.83  3.000
 1QB  C4   C8   C6   109.22  3.000
 1QB  H13  C4   H12  105.60  3.000
 1QB  H13  C4   C1   112.14  3.000
 1QB  H12  C4   C1   112.37  3.000
 1QB  H13  C4   C8   111.90  3.000
 1QB  H12  C4   C8   111.91  3.000
 1QB  C1   C4   C8   103.12  3.000
 1QB  C4   C1   C2   109.32  3.000
 1QB  C4   C1   C3   125.33  3.000
 1QB  C2   C1   C3   125.35  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
 1QB  CONST_01  C7  N10  C11  O13     0.00   0.0  0
 1QB  CONST_02  C7  N10  C11  C12   180.00   0.0  0
 1QB  CONST_03  H4  N10  C11  O13   180.00   0.0  0
 1QB  Var_01    C2  C5   C9   C7      2.32  30.0  1
 1QB  Var_02    C2  C1   C3   C7      3.97  30.0  1
 1QB  Var_03    C6  C2   C1   C3    179.21  30.0  1
 1QB  Var_04    C8  C4   C1   C3   -179.23  30.0  1
 1QB  Var_05    C5  C9   C7   C3      1.00  30.0  1
 1QB  Var_06    C1  C3   C7   C9     -4.00  30.0  1
 1QB  Var_07    C8  C6   C2   C5    179.97  30.0  1
 1QB  Var_08    C4  C8   C6   C2     -0.03  30.0  1
 1QB  Var_09    C1  C4   C8   C6      0.13  30.0  1
 1QB  Var_10    C9  C7   N10  C11  -163.17  30.0  2
 1QB  Var_11    H1  C12  C11  O13    -1.42  30.0  3

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
 1QB  plan-1  O13  0.020
 1QB  plan-1  C11  0.020
 1QB  plan-1  C12  0.020
 1QB  plan-1  N10  0.020
 1QB  plan-1  C7   0.020
 1QB  plan-1  H4   0.020

