# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 06:36:57 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: (azepan-1-yl)(4-methoxyphenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)N2CCCCCC2
#
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
 LDD  LDD  (azepan-1-yl)(4-methoxyphenyl)methanone  ligand  36  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LDD
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
 LDD  N1   N  NT    0  -0.446  -1.7087   0.2155  -0.5890
 LDD  C4   C  CR16  0  -0.261   1.4718   0.8534   0.9307
 LDD  C5   C  CR6   0  -0.087   0.6784   0.5907  -0.1792
 LDD  C6   C  CR16  0  -0.240   1.2762   0.0095  -1.2982
 LDD  C7   C  CR16  0  -0.333   2.6189  -0.3130  -1.2995
 LDD  C8   C  C     0   0.521  -0.7399   1.0595  -0.1749
 LDD  C10  C  CH2   0  -0.426  -3.8088   0.7382   0.6427
 LDD  C13  C  CH2   0  -0.472  -2.6340  -2.0812  -0.2412
 LDD  C1   C  CH3   0  -0.439   5.5266  -0.2187   0.8761
 LDD  C11  C  CH2   0  -0.436  -4.2275  -0.6409   1.1379
 LDD  C12  C  CH2   0  -0.431  -3.1213  -1.6936   1.1558
 LDD  C14  C  CH2   0  -0.295  -1.5097  -1.2134  -0.7992
 LDD  C2   C  CR6   0   0.384   3.4009  -0.0741  -0.1665
 LDD  C3   C  CR16  0  -0.375   2.8165   0.5123   0.9551
 LDD  C9   C  CH2   0  -0.325  -3.0643   0.7396  -0.6903
 LDD  O1   O  O2    0  -0.467   4.6925  -0.4341  -0.2462
 LDD  O2   O  O     0  -0.503  -0.9832   2.2078   0.1857
 LDD  H1   H  HCR6  0   0.262   1.0386   1.3197   1.8062
 LDD  H2   H  HCR6  0   0.264   0.6958  -0.1847  -2.1916
 LDD  H3   H  HCR6  0   0.267   3.0727  -0.7525  -2.1788
 LDD  H4   H  HCH2  0   0.229  -4.7006   1.3619   0.5357
 LDD  H5   H  HCH2  0   0.228  -3.1835   1.2309   1.3907
 LDD  H6   H  HCH2  0   0.251  -2.2484  -3.1032  -0.2336
 LDD  H7   H  HCH2  0   0.229  -3.4846  -2.0958  -0.9284
 LDD  H8   H  HCH3  0   0.231   5.6047   0.8415   1.1291
 LDD  H9   H  HCH3  0   0.231   5.1777  -0.7672   1.7547
 LDD  H10  H  HCH3  0   0.262   6.5119  -0.5868   0.6026
 LDD  H11  H  HCH2  0   0.228  -4.6428  -0.5370   2.1440
 LDD  H12  H  HCH2  0   0.213  -5.0461  -1.0143   0.5126
 LDD  H13  H  HCH2  0   0.234  -3.5117  -2.5873   1.6481
 LDD  H14  H  HCH2  0   0.219  -2.2809  -1.3557   1.7720
 LDD  H15  H  HCH2  0   0.242  -1.3909  -1.4304  -1.8655
 LDD  H16  H  HCH2  0   0.257  -0.5819  -1.5057  -0.3119
 LDD  H17  H  HCR6  0   0.283   3.3908   0.7185   1.8481
 LDD  H18  H  HCH2  0   0.256  -3.0167   1.7542  -1.0835
 LDD  H19  H  HCH2  0   0.246  -3.6011   0.1467  -1.4338

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
 LDD  O2   C8   double    1.228  0.020  1.228
 LDD  C4   C3   aromatic  1.388  0.020  1.388
 LDD  C4   C5   aromatic  1.389  0.020  1.389
 LDD  C3   C2   aromatic  1.394  0.020  1.394
 LDD  C13  C14  single    1.526  0.020  1.526
 LDD  C13  C12  single    1.529  0.020  1.529
 LDD  C8   C5   single    1.494  0.020  1.494
 LDD  C8   N1   single    1.350  0.020  1.350
 LDD  C1   O1   single    1.415  0.020  1.415
 LDD  C5   C6   aromatic  1.396  0.020  1.396
 LDD  C14  N1   single    1.458  0.020  1.458
 LDD  C2   O1   single    1.343  0.020  1.343
 LDD  C2   C7   aromatic  1.397  0.020  1.397
 LDD  C12  C11  single    1.527  0.020  1.527
 LDD  N1   C9   single    1.457  0.020  1.457
 LDD  C6   C7   aromatic  1.381  0.020  1.381
 LDD  C11  C10  single    1.524  0.020  1.524
 LDD  C9   C10  single    1.527  0.020  1.527
 LDD  C4   H1   single    0.930  0.020  1.080
 LDD  C6   H2   single    0.930  0.020  1.080
 LDD  C7   H3   single    0.930  0.020  1.080
 LDD  C10  H4   single    0.970  0.020  1.090
 LDD  C10  H5   single    0.970  0.020  1.090
 LDD  C13  H6   single    0.970  0.020  1.090
 LDD  C13  H7   single    0.970  0.020  1.090
 LDD  C1   H8   single    0.970  0.020  1.090
 LDD  C1   H9   single    0.970  0.020  1.090
 LDD  C1   H10  single    0.970  0.020  1.090
 LDD  C11  H11  single    0.970  0.020  1.090
 LDD  C11  H12  single    0.970  0.020  1.090
 LDD  C12  H13  single    0.970  0.020  1.090
 LDD  C12  H14  single    0.970  0.020  1.090
 LDD  C14  H15  single    0.970  0.020  1.090
 LDD  C14  H16  single    0.970  0.020  1.090
 LDD  C3   H17  single    0.930  0.020  1.080
 LDD  C9   H18  single    0.970  0.020  1.090
 LDD  C9   H19  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
 LDD  C9   N1   C14  118.00  3.000
 LDD  C9   N1   C8   117.65  3.000
 LDD  C14  N1   C8   123.99  3.000
 LDD  H1   C4   C3   118.66  3.000
 LDD  H1   C4   C5   119.94  3.000
 LDD  C3   C4   C5   121.40  3.000
 LDD  C8   C5   C6   122.67  3.000
 LDD  C6   C5   C4   118.34  3.000
 LDD  C8   C5   C4   118.72  3.000
 LDD  H2   C6   C7   118.59  3.000
 LDD  H2   C6   C5   120.43  3.000
 LDD  C7   C6   C5   120.97  3.000
 LDD  H3   C7   C2   119.57  3.000
 LDD  H3   C7   C6   120.21  3.000
 LDD  C2   C7   C6   120.23  3.000
 LDD  O2   C8   C5   118.84  3.000
 LDD  C5   C8   N1   118.97  3.000
 LDD  O2   C8   N1   122.18  3.000
 LDD  H5   C10  H4   106.05  3.000
 LDD  H5   C10  C9   108.56  3.000
 LDD  H4   C10  C9   108.17  3.000
 LDD  H5   C10  C11  110.05  3.000
 LDD  H4   C10  C11  108.90  3.000
 LDD  C9   C10  C11  114.74  3.000
 LDD  H7   C13  H6   105.45  3.000
 LDD  H7   C13  C14  110.54  3.000
 LDD  H6   C13  C14  105.93  3.000
 LDD  H7   C13  C12  109.24  3.000
 LDD  H6   C13  C12  110.07  3.000
 LDD  C14  C13  C12  115.13  3.000
 LDD  H10  C1   H9   108.77  3.000
 LDD  H10  C1   H8   108.79  3.000
 LDD  H9   C1   H8   108.89  3.000
 LDD  H10  C1   O1   106.45  3.000
 LDD  H9   C1   O1   111.91  3.000
 LDD  H8   C1   O1   111.93  3.000
 LDD  H12  C11  H11  105.88  3.000
 LDD  H12  C11  C12  108.24  3.000
 LDD  H11  C11  C12  109.26  3.000
 LDD  H12  C11  C10  109.16  3.000
 LDD  H11  C11  C10  108.50  3.000
 LDD  C12  C11  C10  115.38  3.000
 LDD  H14  C12  H13  105.84  3.000
 LDD  H14  C12  C11  110.47  3.000
 LDD  H13  C12  C11  108.08  3.000
 LDD  H14  C12  C13  110.34  3.000
 LDD  H13  C12  C13  108.55  3.000
 LDD  C11  C12  C13  113.25  3.000
 LDD  H16  C14  H15  106.88  3.000
 LDD  H16  C14  C13  108.16  3.000
 LDD  H15  C14  C13  108.87  3.000
 LDD  H16  C14  N1   108.37  3.000
 LDD  H15  C14  N1   110.46  3.000
 LDD  C13  C14  N1   113.84  3.000
 LDD  O1   C2   C3   124.31  3.000
 LDD  O1   C2   C7   116.37  3.000
 LDD  C3   C2   C7   119.32  3.000
 LDD  H17  C3   C2   121.46  3.000
 LDD  H17  C3   C4   118.83  3.000
 LDD  C2   C3   C4   119.71  3.000
 LDD  H19  C9   H18  106.34  3.000
 LDD  H19  C9   C10  110.75  3.000
 LDD  H18  C9   C10  109.72  3.000
 LDD  H19  C9   N1   108.02  3.000
 LDD  H18  C9   N1   108.63  3.000
 LDD  C10  C9   N1   113.12  3.000
 LDD  C2   O1   C1   118.62  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
 LDD  CONST_01  C7   C2  C3  C4     0.00   0.0  0
 LDD  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 LDD  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 LDD  CONST_04  C2   C7  C6  C5     0.00   0.0  0
 LDD  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 LDD  CONST_06  C3   C2  C7  C6     0.00   0.0  0
 LDD  CONST_07  O1   C2  C3  C4   180.00   0.0  0
 LDD  CONST_08  O1   C2  C7  C6   180.00   0.0  0
 LDD  CONST_09  C8   C5  C6  C7   180.00   0.0  0
 LDD  CONST_10  C3   C4  C5  C8   180.00   0.0  0
 LDD  CONST_11  H2   C6  C5  C4   180.00   0.0  0
 LDD  CONST_12  H17  C3  C4  C5   180.00   0.0  0
 LDD  CONST_13  H3   C7  C6  C5   180.00   0.0  0
 LDD  CONST_14  H1   C4  C5  C6   180.00   0.0  0
 LDD  Var_01    C4   C5  C8  N1  -134.76  30.0  2
 LDD  Var_02    C3   C2  O1  C1     0.42  30.0  2
 LDD  Var_03    H8   C1  O1  C2   -61.87  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
 LDD  plan-1  C4   0.020
 LDD  plan-1  C5   0.020
 LDD  plan-1  C6   0.020
 LDD  plan-1  C7   0.020
 LDD  plan-1  C8   0.020
 LDD  plan-1  C2   0.020
 LDD  plan-1  C3   0.020
 LDD  plan-1  O1   0.020
 LDD  plan-1  H1   0.020
 LDD  plan-1  H2   0.020
 LDD  plan-1  H3   0.020
 LDD  plan-1  H17  0.020
 LDD  plan-2  N1   0.020
 LDD  plan-2  C5   0.020
 LDD  plan-2  C8   0.020
 LDD  plan-2  C14  0.020
 LDD  plan-2  C9   0.020
 LDD  plan-2  O2   0.020

