# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:30:13 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOc1ccc2oc3ccccc3c2c1
#
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
 HMJ  HMJ  2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine  ligand  36  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HMJ
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
 HMJ  C10  C  CR16  0  -0.483   0.0356   0.3952   0.3234
 HMJ  C15  C  CR16  0  -0.343   4.8878  -0.3013  -0.3147
 HMJ  C17  C  CR16  0  -0.259   4.4415   2.0866  -0.2000
 HMJ  C01  C  CH3   0  -0.529  -4.8933   0.4079  -1.5716
 HMJ  C03  C  CH3   0  -0.520  -5.9674   1.7372   0.0917
 HMJ  C04  C  CH2   0  -0.289  -4.6078  -0.0872   0.7732
 HMJ  C05  C  CH2   0  -0.222  -3.3450  -0.9017   0.6015
 HMJ  C07  C  CR6   0   0.405  -0.9973  -0.5347   0.4251
 HMJ  C08  C  CR16  0  -0.396  -0.7237  -1.9083   0.3522
 HMJ  C09  C  CR16  0  -0.328   0.5739  -2.3776   0.1796
 HMJ  C11  C  CR56  0   0.100   1.3301  -0.0697   0.1503
 HMJ  C12  C  CR56  0   0.328   1.5794  -1.4419   0.0815
 HMJ  C14  C  CR56  0   0.353   3.5298  -0.4960  -0.1428
 HMJ  C16  C  CR16  0  -0.266   5.3283   1.0148  -0.3407
 HMJ  C18  C  CR16  0  -0.366   3.0837   1.8693  -0.0276
 HMJ  C19  C  CR56  0   0.064   2.6227   0.5572   0.0010
 HMJ  N02  N  NT    0  -0.398  -4.8040   0.9391  -0.2291
 HMJ  O06  O  O2    0  -0.471  -2.2345  -0.0246   0.5958
 HMJ  O13  O  O     0  -0.486   2.9072  -1.7018  -0.0936
 HMJ  H1   H  HCR6  0   0.259  -0.1797   1.4552   0.3790
 HMJ  H2   H  HCR6  0   0.273   5.5737  -1.1306  -0.4241
 HMJ  H3   H  HCR6  0   0.260   4.8233   3.0985  -0.2280
 HMJ  H4   H  HCH3  0   0.192  -5.6977  -0.3353  -1.6954
 HMJ  H5   H  HCH3  0   0.236  -5.0833   1.2210  -2.2730
 HMJ  H6   H  HCH3  0   0.237  -3.9565  -0.0606  -1.8739
 HMJ  H7   H  HCH3  0   0.191  -6.9068   1.1609   0.0905
 HMJ  H8   H  HCH3  0   0.232  -5.8560   2.1815   1.0822
 HMJ  H9   H  HCH3  0   0.233  -6.0753   2.5493  -0.6283
 HMJ  H10  H  HCH2  0   0.202  -5.4430  -0.8095   0.7981
 HMJ  H11  H  HCH2  0   0.241  -4.5877   0.3935   1.7555
 HMJ  H12  H  HCH2  0   0.241  -3.2812  -1.6112   1.4343
 HMJ  H13  H  HCH2  0   0.228  -3.3748  -1.4902  -0.3221
 HMJ  H14  H  HCR6  0   0.285  -1.5178  -2.6372   0.4292
 HMJ  H15  H  HCR6  0   0.276   0.7710  -3.4399   0.1256
 HMJ  H16  H  HCR6  0   0.265   6.3838   1.2127  -0.4730
 HMJ  H17  H  HCR6  0   0.257   2.3998   2.7013   0.0813

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
 HMJ  C16  C17  aromatic  1.398  0.020  1.398
 HMJ  C16  C15  aromatic  1.388  0.020  1.388
 HMJ  C17  C18  aromatic  1.386  0.020  1.386
 HMJ  C15  C14  aromatic  1.383  0.020  1.383
 HMJ  C18  C19  aromatic  1.391  0.020  1.391
 HMJ  C14  C19  aromatic  1.397  0.020  1.397
 HMJ  C14  O13  aromatic  1.358  0.020  1.358
 HMJ  C19  C11  aromatic  1.444  0.020  1.444
 HMJ  O13  C12  aromatic  1.364  0.020  1.364
 HMJ  C11  C12  aromatic  1.396  0.020  1.396
 HMJ  C11  C10  aromatic  1.386  0.020  1.386
 HMJ  C12  C09  aromatic  1.377  0.020  1.377
 HMJ  C10  C07  aromatic  1.394  0.020  1.394
 HMJ  C09  C08  aromatic  1.391  0.020  1.391
 HMJ  C05  O06  single    1.415  0.020  1.415
 HMJ  C05  C04  single    1.512  0.020  1.512
 HMJ  C07  O06  single    1.349  0.020  1.349
 HMJ  C07  C08  aromatic  1.402  0.020  1.402
 HMJ  C04  N02  single    1.448  0.020  1.448
 HMJ  C01  N02  single    1.447  0.020  1.447
 HMJ  N02  C03  single    1.447  0.020  1.447
 HMJ  C10  H1   single    0.930  0.020  1.080
 HMJ  C15  H2   single    0.930  0.020  1.080
 HMJ  C17  H3   single    0.930  0.020  1.080
 HMJ  C01  H4   single    0.970  0.020  1.090
 HMJ  C01  H5   single    0.970  0.020  1.090
 HMJ  C01  H6   single    0.970  0.020  1.090
 HMJ  C03  H7   single    0.970  0.020  1.090
 HMJ  C03  H8   single    0.970  0.020  1.090
 HMJ  C03  H9   single    0.970  0.020  1.090
 HMJ  C04  H10  single    0.970  0.020  1.090
 HMJ  C04  H11  single    0.970  0.020  1.090
 HMJ  C05  H12  single    0.970  0.020  1.090
 HMJ  C05  H13  single    0.970  0.020  1.090
 HMJ  C08  H14  single    0.930  0.020  1.080
 HMJ  C09  H15  single    0.930  0.020  1.080
 HMJ  C16  H16  single    0.930  0.020  1.080
 HMJ  C18  H17  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
 HMJ  H1   C10  C11  121.35  3.000
 HMJ  H1   C10  C07  120.13  3.000
 HMJ  C11  C10  C07  118.52  3.000
 HMJ  H2   C15  C16  121.58  3.000
 HMJ  H2   C15  C14  121.83  3.000
 HMJ  C16  C15  C14  116.59  3.000
 HMJ  H3   C17  C18  119.71  3.000
 HMJ  H3   C17  C16  119.38  3.000
 HMJ  C18  C17  C16  120.91  3.000
 HMJ  H6   C01  H5   106.97  3.000
 HMJ  H6   C01  H4   107.84  3.000
 HMJ  H5   C01  H4   107.66  3.000
 HMJ  H6   C01  N02  111.23  3.000
 HMJ  H5   C01  N02  109.50  3.000
 HMJ  H4   C01  N02  113.39  3.000
 HMJ  H9   C03  H8   107.82  3.000
 HMJ  H9   C03  H7   107.71  3.000
 HMJ  H8   C03  H7   107.51  3.000
 HMJ  H9   C03  N02  110.11  3.000
 HMJ  H8   C03  N02  110.11  3.000
 HMJ  H7   C03  N02  113.37  3.000
 HMJ  H11  C04  H10  106.32  3.000
 HMJ  H11  C04  N02  108.21  3.000
 HMJ  H10  C04  N02  112.13  3.000
 HMJ  H11  C04  C05  108.86  3.000
 HMJ  H10  C04  C05  106.37  3.000
 HMJ  N02  C04  C05  114.60  3.000
 HMJ  H13  C05  H12  107.12  3.000
 HMJ  H13  C05  O06  110.54  3.000
 HMJ  H12  C05  O06  111.02  3.000
 HMJ  H13  C05  C04  111.24  3.000
 HMJ  H12  C05  C04  108.12  3.000
 HMJ  O06  C05  C04  108.78  3.000
 HMJ  O06  C07  C08  123.77  3.000
 HMJ  C08  C07  C10  120.34  3.000
 HMJ  O06  C07  C10  115.89  3.000
 HMJ  H14  C08  C09  117.83  3.000
 HMJ  H14  C08  C07  120.90  3.000
 HMJ  C09  C08  C07  121.27  3.000
 HMJ  H15  C09  C12  122.05  3.000
 HMJ  H15  C09  C08  120.51  3.000
 HMJ  C12  C09  C08  117.44  3.000
 HMJ  C19  C11  C12  105.17  3.000
 HMJ  C12  C11  C10  120.15  3.000
 HMJ  C19  C11  C10  134.68  3.000
 HMJ  O13  C12  C11  111.54  3.000
 HMJ  C11  C12  C09  122.27  3.000
 HMJ  O13  C12  C09  126.19  3.000
 HMJ  O13  C14  C19  111.58  3.000
 HMJ  O13  C14  C15  125.45  3.000
 HMJ  C19  C14  C15  122.97  3.000
 HMJ  H16  C16  C17  119.39  3.000
 HMJ  H16  C16  C15  119.03  3.000
 HMJ  C17  C16  C15  121.58  3.000
 HMJ  H17  C18  C19  120.90  3.000
 HMJ  H17  C18  C17  120.73  3.000
 HMJ  C19  C18  C17  118.37  3.000
 HMJ  C18  C19  C14  119.58  3.000
 HMJ  C14  C19  C11  105.34  3.000
 HMJ  C18  C19  C11  135.08  3.000
 HMJ  C04  N02  C03  110.27  3.000
 HMJ  C03  N02  C01  111.02  3.000
 HMJ  C04  N02  C01  112.98  3.000
 HMJ  C07  O06  C05  119.06  3.000
 HMJ  C14  O13  C12  106.37  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
 HMJ  CONST_01  C18  C19  C11  C10    0.00   0.0  0
 HMJ  CONST_02  C14  C19  C11  C10  180.00   0.0  0
 HMJ  CONST_03  O13  C12  C11  C10  180.00   0.0  0
 HMJ  CONST_04  C09  C12  C11  C10    0.00   0.0  0
 HMJ  CONST_05  C09  C08  C07  C10    0.00   0.0  0
 HMJ  CONST_06  C18  C17  C16  C15    0.00   0.0  0
 HMJ  CONST_07  C18  C19  C14  C15    0.00   0.0  0
 HMJ  CONST_08  C11  C19  C14  C15  180.00   0.0  0
 HMJ  CONST_09  C12  O13  C14  C15  180.00   0.0  0
 HMJ  CONST_10  C14  C15  C16  C17    0.00   0.0  0
 HMJ  CONST_11  C14  C19  C18  C17    0.00   0.0  0
 HMJ  CONST_12  C11  C19  C18  C17  180.00   0.0  0
 HMJ  CONST_13  C19  C11  C10  C07  180.00   0.0  0
 HMJ  CONST_14  C12  C11  C10  C07    0.00   0.0  0
 HMJ  CONST_15  C12  C09  C08  C07    0.00   0.0  0
 HMJ  CONST_16  O13  C12  C09  C08  180.00   0.0  0
 HMJ  CONST_17  C11  C12  C09  C08    0.00   0.0  0
 HMJ  CONST_18  C11  C10  C07  C08    0.00   0.0  0
 HMJ  CONST_19  C14  O13  C12  C09  180.00   0.0  0
 HMJ  CONST_20  C19  C11  C12  C09  180.00   0.0  0
 HMJ  CONST_21  O13  C14  C19  C11    0.00   0.0  0
 HMJ  CONST_22  C14  O13  C12  C11    0.00   0.0  0
 HMJ  CONST_23  C19  C14  O13  C12    0.00   0.0  0
 HMJ  CONST_24  C18  C19  C11  C12  180.00   0.0  0
 HMJ  CONST_25  C14  C19  C11  C12    0.00   0.0  0
 HMJ  CONST_26  C19  C18  C17  C16    0.00   0.0  0
 HMJ  CONST_27  C19  C14  C15  C16    0.00   0.0  0
 HMJ  CONST_28  O13  C14  C15  C16  180.00   0.0  0
 HMJ  CONST_29  O13  C14  C19  C18  180.00   0.0  0
 HMJ  CONST_30  O13  C12  C11  C19    0.00   0.0  0
 HMJ  CONST_31  O06  C07  C08  C09  180.00   0.0  0
 HMJ  CONST_32  O06  C07  C10  C11  180.00   0.0  0
 HMJ  CONST_33  H14  C08  C07  C10  180.00   0.0  0
 HMJ  CONST_34  H3   C17  C16  C15  180.00   0.0  0
 HMJ  CONST_35  H2   C15  C16  C17  180.00   0.0  0
 HMJ  CONST_36  H15  C09  C08  C07  180.00   0.0  0
 HMJ  CONST_37  H1   C10  C07  C08  180.00   0.0  0
 HMJ  CONST_38  H17  C18  C19  C11    0.00   0.0  0
 HMJ  CONST_39  H16  C16  C15  C14  180.00   0.0  0
 HMJ  Var_01    C08  C07  O06  C05   -5.07  30.0  1
 HMJ  Var_02    H12  C05  O06  C07   62.53  30.0  1
 HMJ  Var_03    C05  C04  N02  C01   60.35  30.0  1
 HMJ  Var_04    O06  C05  C04  N02   56.92  30.0  1
 HMJ  Var_05    H7   C03  N02  C01   63.07  30.0  3
 HMJ  Var_06    H4   C01  N02  C03  -67.17  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
 HMJ  plan-1  C10  0.020
 HMJ  plan-1  C15  0.020
 HMJ  plan-1  C17  0.020
 HMJ  plan-1  C07  0.020
 HMJ  plan-1  C08  0.020
 HMJ  plan-1  C09  0.020
 HMJ  plan-1  C11  0.020
 HMJ  plan-1  C12  0.020
 HMJ  plan-1  C14  0.020
 HMJ  plan-1  C16  0.020
 HMJ  plan-1  C18  0.020
 HMJ  plan-1  C19  0.020
 HMJ  plan-1  O06  0.020
 HMJ  plan-1  O13  0.020
 HMJ  plan-1  H1   0.020
 HMJ  plan-1  H2   0.020
 HMJ  plan-1  H3   0.020
 HMJ  plan-1  H14  0.020
 HMJ  plan-1  H15  0.020
 HMJ  plan-1  H16  0.020
 HMJ  plan-1  H17  0.020

