# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 16:52:06 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC\C=C1/c2ccccc2COc3ccccc13
#
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
 5EH  5EH  (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine  ligand  42  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5EH
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
 5EH  C01   C  CH3   0  -0.527   4.8392  -0.4251   0.6107
 5EH  N02   N  NT    0  -0.410   4.3177  -1.6838   0.1215
 5EH  C03   C  CH3   0  -0.520   4.9770  -2.7939   0.7757
 5EH  C04   C  CH2   0  -0.252   2.8771  -1.7822   0.2575
 5EH  C05   C  CH2   0  -0.521   2.1186  -0.8257  -0.6613
 5EH  C06   C  C1    0  -0.216   0.6490  -1.0956  -0.6037
 5EH  C07   C  C     0   0.028  -0.3500  -0.2183  -0.4523
 5EH  C08   C  CR6   0   0.053  -0.1709   1.2541  -0.4307
 5EH  C09   C  CR16  0  -0.302   0.6159   1.8382  -1.4309
 5EH  C10   C  CR16  0  -0.255   0.8100   3.2058  -1.5037
 5EH  C11   C  CR16  0  -0.254   0.2022   4.0321  -0.5680
 5EH  C12   C  CR16  0  -0.275  -0.5970   3.4720   0.4128
 5EH  C13   C  CR6   0  -0.005  -0.8014   2.0951   0.4946
 5EH  C14   C  CH2   0  -0.234  -1.7196   1.6450   1.6089
 5EH  O15   O  O2    0  -0.493  -1.8146   0.2514   1.8137
 5EH  C16   C  CR6   0   0.320  -2.4515  -0.4321   0.8192
 5EH  C17   C  CR16  0  -0.328  -3.7510  -0.8800   0.9958
 5EH  C18   C  CR16  0  -0.263  -4.3532  -1.6335  -0.0047
 5EH  C19   C  CR16  0  -0.254  -3.6578  -1.9277  -1.1695
 5EH  C20   C  CR16  0  -0.307  -2.3572  -1.4682  -1.3374
 5EH  C21   C  CR6   0  -0.029  -1.7413  -0.7130  -0.3453
 5EH  H01   H  HCH3  0   0.234   5.9221  -0.4002   0.4809
 5EH  H01A  H  HCH3  0   0.235   4.4283   0.4159   0.0526
 5EH  H01B  H  HCH3  0   0.191   4.6268  -0.2568   1.6786
 5EH  H03   H  HCH3  0   0.190   4.8134  -2.8199   1.8649
 5EH  H03A  H  HCH3  0   0.232   4.6225  -3.7400   0.3637
 5EH  H03B  H  HCH3  0   0.232   6.0536  -2.7386   0.6072
 5EH  H04   H  HCH2  0   0.230   2.5870  -2.8051   0.0011
 5EH  H04A  H  HCH2  0   0.193   2.5510  -1.6194   1.3002
 5EH  H05   H  HCH2  0   0.249   2.3275   0.2118  -0.4003
 5EH  H05A  H  HCH2  0   0.245   2.4812  -0.9751  -1.6847
 5EH  H06   H  H     0   0.241   0.3720  -2.1462  -0.6534
 5EH  H09   H  HCR6  0   0.263   1.0658   1.2005  -2.1810
 5EH  H10   H  HCR6  0   0.257   1.4214   3.6242  -2.2924
 5EH  H11   H  HCR6  0   0.258   0.3436   5.1043  -0.6059
 5EH  H12   H  HCR6  0   0.254  -1.0782   4.1183   1.1389
 5EH  H14   H  HCH2  0   0.262  -1.3621   2.0600   2.5528
 5EH  H14A  H  HCH2  0   0.241  -2.7176   2.0662   1.4345
 5EH  H17   H  HCR6  0   0.265  -4.2788  -0.6555   1.9145
 5EH  H18   H  HCR6  0   0.260  -5.3663  -1.9891   0.1297
 5EH  H19   H  HCR6  0   0.257  -4.1264  -2.5143  -1.9485
 5EH  H20   H  HCR6  0   0.255  -1.8153  -1.6926  -2.2480

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
 5EH  C01  N02   single    1.448  0.020  1.448
 5EH  N02  C03   single    1.447  0.020  1.447
 5EH  N02  C04   single    1.450  0.020  1.450
 5EH  C04  C05   single    1.528  0.020  1.528
 5EH  C05  C06   single    1.495  0.020  1.495
 5EH  C06  C07   double    1.338  0.020  1.338
 5EH  C07  C08   single    1.483  0.020  1.483
 5EH  C07  C21   single    1.481  0.020  1.481
 5EH  C08  C09   aromatic  1.400  0.020  1.400
 5EH  C08  C13   aromatic  1.400  0.020  1.400
 5EH  C09  C10   aromatic  1.383  0.020  1.383
 5EH  C10  C11   aromatic  1.388  0.020  1.388
 5EH  C11  C12   aromatic  1.384  0.020  1.384
 5EH  C12  C13   aromatic  1.394  0.020  1.394
 5EH  C13  C14   single    1.512  0.020  1.512
 5EH  C14  O15   single    1.412  0.020  1.412
 5EH  O15  C16   single    1.365  0.020  1.365
 5EH  C16  C17   aromatic  1.386  0.020  1.386
 5EH  C16  C21   aromatic  1.393  0.020  1.393
 5EH  C17  C18   aromatic  1.390  0.020  1.390
 5EH  C18  C19   aromatic  1.388  0.020  1.388
 5EH  C19  C20   aromatic  1.390  0.020  1.390
 5EH  C20  C21   aromatic  1.391  0.020  1.391
 5EH  C01  H01   single    0.970  0.020  1.090
 5EH  C01  H01A  single    0.970  0.020  1.090
 5EH  C01  H01B  single    0.970  0.020  1.090
 5EH  C03  H03   single    0.970  0.020  1.090
 5EH  C03  H03A  single    0.970  0.020  1.090
 5EH  C03  H03B  single    0.970  0.020  1.090
 5EH  C04  H04   single    0.970  0.020  1.090
 5EH  C04  H04A  single    0.970  0.020  1.090
 5EH  C05  H05   single    0.970  0.020  1.090
 5EH  C05  H05A  single    0.970  0.020  1.090
 5EH  C06  H06   single    0.930  0.020  1.080
 5EH  C09  H09   single    0.930  0.020  1.080
 5EH  C10  H10   single    0.930  0.020  1.080
 5EH  C11  H11   single    0.930  0.020  1.080
 5EH  C12  H12   single    0.930  0.020  1.080
 5EH  C14  H14   single    0.970  0.020  1.090
 5EH  C14  H14A  single    0.970  0.020  1.090
 5EH  C17  H17   single    0.930  0.020  1.080
 5EH  C18  H18   single    0.930  0.020  1.080
 5EH  C19  H19   single    0.930  0.020  1.080
 5EH  C20  H20   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
 5EH  H01B  C01  H01A  107.81  3.000
 5EH  H01B  C01  H01   107.65  3.000
 5EH  H01A  C01  H01   107.20  3.000
 5EH  H01B  C01  N02   113.01  3.000
 5EH  H01A  C01  N02   111.23  3.000
 5EH  H01   C01  N02   109.71  3.000
 5EH  C04   N02  C03   110.98  3.000
 5EH  C04   N02  C01   112.65  3.000
 5EH  C03   N02  C01   110.49  3.000
 5EH  H03B  C03  H03A  107.83  3.000
 5EH  H03B  C03  H03   107.49  3.000
 5EH  H03A  C03  H03   107.74  3.000
 5EH  H03B  C03  N02   109.92  3.000
 5EH  H03A  C03  N02   110.26  3.000
 5EH  H03   C03  N02   113.41  3.000
 5EH  H04A  C04  H04   106.31  3.000
 5EH  H04A  C04  C05   109.20  3.000
 5EH  H04   C04  C05   108.23  3.000
 5EH  H04A  C04  N02   111.83  3.000
 5EH  H04   C04  N02   107.75  3.000
 5EH  C05   C04  N02   113.22  3.000
 5EH  H05A  C05  H05   106.85  3.000
 5EH  H05A  C05  C06   109.66  3.000
 5EH  H05   C05  C06   110.55  3.000
 5EH  H05A  C05  C04   108.18  3.000
 5EH  H05   C05  C04   110.90  3.000
 5EH  C06   C05  C04   110.60  3.000
 5EH  H06   C06  C07   116.63  3.000
 5EH  H06   C06  C05   115.02  3.000
 5EH  C07   C06  C05   128.30  3.000
 5EH  C21   C07  C08   116.36  3.000
 5EH  C21   C07  C06   119.39  3.000
 5EH  C08   C07  C06   124.21  3.000
 5EH  C13   C08  C09   118.33  3.000
 5EH  C13   C08  C07   123.46  3.000
 5EH  C09   C08  C07   118.13  3.000
 5EH  H09   C09  C10   119.19  3.000
 5EH  H09   C09  C08   118.87  3.000
 5EH  C10   C09  C08   121.93  3.000
 5EH  H10   C10  C11   120.56  3.000
 5EH  H10   C10  C09   120.00  3.000
 5EH  C11   C10  C09   119.44  3.000
 5EH  H11   C11  C12   120.09  3.000
 5EH  H11   C11  C10   120.58  3.000
 5EH  C12   C11  C10   119.32  3.000
 5EH  H12   C12  C13   118.95  3.000
 5EH  H12   C12  C11   119.32  3.000
 5EH  C13   C12  C11   121.74  3.000
 5EH  C14   C13  C12   115.22  3.000
 5EH  C14   C13  C08   125.55  3.000
 5EH  C12   C13  C08   119.22  3.000
 5EH  H14A  C14  H14   106.82  3.000
 5EH  H14A  C14  O15   109.93  3.000
 5EH  H14   C14  O15   105.78  3.000
 5EH  H14A  C14  C13   108.72  3.000
 5EH  H14   C14  C13   108.98  3.000
 5EH  O15   C14  C13   116.20  3.000
 5EH  C16   O15  C14   114.85  3.000
 5EH  C21   C16  C17   121.31  3.000
 5EH  C21   C16  O15   118.19  3.000
 5EH  C17   C16  O15   120.45  3.000
 5EH  H17   C17  C18   120.79  3.000
 5EH  H17   C17  C16   119.87  3.000
 5EH  C18   C17  C16   119.33  3.000
 5EH  H18   C18  C19   120.24  3.000
 5EH  H18   C18  C17   119.63  3.000
 5EH  C19   C18  C17   120.13  3.000
 5EH  H19   C19  C20   119.85  3.000
 5EH  H19   C19  C18   120.14  3.000
 5EH  C20   C19  C18   120.02  3.000
 5EH  H20   C20  C21   119.39  3.000
 5EH  H20   C20  C19   120.09  3.000
 5EH  C21   C20  C19   120.52  3.000
 5EH  C20   C21  C16   118.70  3.000
 5EH  C20   C21  C07   123.10  3.000
 5EH  C16   C21  C07   118.18  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
 5EH  CONST_01  C11  C10  C09  C08    0.00   0.0  0
 5EH  CONST_02  C12  C11  C10  C09    0.00   0.0  0
 5EH  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 5EH  CONST_04  C19  C18  C17  C16    0.00   0.0  0
 5EH  CONST_05  C20  C19  C18  C17    0.00   0.0  0
 5EH  CONST_06  C21  C20  C19  C18    0.00   0.0  0
 5EH  CONST_07  H10  C10  C09  C08  180.00   0.0  0
 5EH  CONST_08  H11  C11  C10  C09  180.00   0.0  0
 5EH  CONST_09  H12  C12  C11  C10  180.00   0.0  0
 5EH  CONST_10  H09  C09  C10  C11  180.00   0.0  0
 5EH  CONST_11  H18  C18  C17  C16  180.00   0.0  0
 5EH  CONST_12  H19  C19  C18  C17  180.00   0.0  0
 5EH  CONST_13  H20  C20  C19  C18  180.00   0.0  0
 5EH  CONST_14  H17  C17  C18  C19  180.00   0.0  0
 5EH  Var_01    C07  C06  C05  C04  132.36  30.0  3
 5EH  Var_02    C05  C04  N02  C01   68.27  30.0  3
 5EH  Var_03    C06  C05  C04  N02  172.75  30.0  3
 5EH  Var_04    H03  C03  N02  C01   62.33  30.0  3
 5EH  Var_05    H01  C01  N02  C03   55.55  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
 5EH  plan-1  C07  0.020
 5EH  plan-1  C08  0.020
 5EH  plan-1  C09  0.020
 5EH  plan-1  C10  0.020
 5EH  plan-1  C11  0.020
 5EH  plan-1  C12  0.020
 5EH  plan-1  C13  0.020
 5EH  plan-1  C14  0.020
 5EH  plan-1  H09  0.020
 5EH  plan-1  H10  0.020
 5EH  plan-1  H11  0.020
 5EH  plan-1  H12  0.020
 5EH  plan-2  C07  0.020
 5EH  plan-2  O15  0.020
 5EH  plan-2  C16  0.020
 5EH  plan-2  C17  0.020
 5EH  plan-2  C18  0.020
 5EH  plan-2  C19  0.020
 5EH  plan-2  C20  0.020
 5EH  plan-2  C21  0.020
 5EH  plan-2  H17  0.020
 5EH  plan-2  H18  0.020
 5EH  plan-2  H19  0.020
 5EH  plan-2  H20  0.020

