# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 06:31:42 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (3Z)-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
 D7V  D7V  (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine  ligand  42  21  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D7V
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
 D7V  C1    C  CH3   0  -0.527   4.7211   0.1422  -0.1122
 D7V  N1    N  NT    0  -0.406   4.3489  -1.2177  -0.4421
 D7V  O1    O  O2    0  -0.491  -1.7764   1.6985  -1.3209
 D7V  C2    C  CH3   0  -0.521   5.2021  -2.1569   0.2553
 D7V  C3    C  CH2   0  -0.257   2.9517  -1.4882  -0.1628
 D7V  C4    C  CH2   0  -0.519   1.9899  -0.7473  -1.0940
 D7V  C5    C  C1    0  -0.230   0.5763  -1.1437  -0.8168
 D7V  C6    C  C     0   0.038  -0.3695  -0.3941  -0.2387
 D7V  C7    C  CR6   0   0.075  -1.7268  -0.9426   0.0084
 D7V  C8    C  CR16  0  -0.299  -1.8308  -2.2343   0.5389
 D7V  C9    C  CR16  0  -0.253  -3.0557  -2.8181   0.8077
 D7V  C10   C  CR16  0  -0.256  -4.2213  -2.1070   0.5546
 D7V  C11   C  CR16  0  -0.275  -4.1344  -0.8266   0.0375
 D7V  C12   C  CR6   0  -0.001  -2.9056  -0.2283  -0.2387
 D7V  C13   C  CH2   0  -0.237  -2.9808   1.1735  -0.8017
 D7V  C14   C  CR6   0   0.317  -0.8531   2.0222  -0.3704
 D7V  C15   C  CR6   0  -0.062  -0.1131   0.9945   0.2072
 D7V  C16   C  CR16  0  -0.328  -0.6452   3.3473  -0.0196
 D7V  C17   C  CR16  0  -0.262   0.3224   3.6570   0.9276
 D7V  C18   C  CR16  0  -0.252   1.0622   2.6444   1.5232
 D7V  C19   C  CR16  0  -0.299   0.8434   1.3207   1.1644
 D7V  H1    H  HCH3  0   0.235   5.7776   0.2994  -0.3320
 D7V  H1A   H  HCH3  0   0.236   4.1569   0.8612  -0.7055
 D7V  H1B   H  HCH3  0   0.189   4.5591   0.3855   0.9505
 D7V  H2    H  HCH3  0   0.190   5.1197  -2.0880   1.3517
 D7V  H2A   H  HCH3  0   0.233   4.9536  -3.1790  -0.0331
 D7V  H2B   H  HCH3  0   0.232   6.2462  -1.9812  -0.0080
 D7V  H3    H  HCH2  0   0.235   2.7859  -2.5624  -0.2839
 D7V  H3A   H  HCH2  0   0.194   2.6949  -1.2524   0.8853
 D7V  H4    H  HCH2  0   0.246   2.1083   0.3327  -1.0007
 D7V  H4A   H  HCH2  0   0.246   2.2407  -1.0118  -2.1253
 D7V  H5    H  H     0   0.248   0.3049  -2.1496  -1.1259
 D7V  H8    H  HCR6  0   0.252  -0.9226  -2.7784   0.7649
 D7V  H9    H  HCR6  0   0.256  -3.0994  -3.8162   1.2237
 D7V  H10   H  HCR6  0   0.257  -5.1893  -2.5446   0.7597
 D7V  H11   H  HCR6  0   0.254  -5.0454  -0.2743  -0.1659
 D7V  H13   H  HCH2  0   0.242  -3.3833   1.8455  -0.0332
 D7V  H13A  H  HCH2  0   0.262  -3.6902   1.1825  -1.6309
 D7V  H16   H  HCR6  0   0.265  -1.2296   4.1277  -0.4909
 D7V  H17   H  HCR6  0   0.261   0.4916   4.6895   1.2036
 D7V  H18   H  HCR6  0   0.258   1.8118   2.8821   2.2664
 D7V  H19   H  HCR6  0   0.256   1.4187   0.5338   1.6366

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
 D7V  C1   N1    single    1.448  0.020  1.448
 D7V  N1   C2    single    1.448  0.020  1.448
 D7V  N1   C3    single    1.450  0.020  1.450
 D7V  O1   C13   single    1.413  0.020  1.413
 D7V  O1   C14   single    1.364  0.020  1.364
 D7V  C3   C4    single    1.530  0.020  1.530
 D7V  C4   C5    single    1.494  0.020  1.494
 D7V  C5   C6    double    1.338  0.020  1.338
 D7V  C6   C7    single    1.485  0.020  1.485
 D7V  C6   C15   single    1.481  0.020  1.481
 D7V  C7   C8    aromatic  1.400  0.020  1.400
 D7V  C7   C12   aromatic  1.400  0.020  1.400
 D7V  C8   C9    aromatic  1.383  0.020  1.383
 D7V  C9   C10   aromatic  1.389  0.020  1.389
 D7V  C10  C11   aromatic  1.384  0.020  1.384
 D7V  C11  C12   aromatic  1.394  0.020  1.394
 D7V  C12  C13   single    1.512  0.020  1.512
 D7V  C14  C15   aromatic  1.392  0.020  1.392
 D7V  C14  C16   aromatic  1.386  0.020  1.386
 D7V  C15  C19   aromatic  1.392  0.020  1.392
 D7V  C16  C17   aromatic  1.389  0.020  1.389
 D7V  C17  C18   aromatic  1.388  0.020  1.388
 D7V  C18  C19   aromatic  1.389  0.020  1.389
 D7V  C1   H1    single    0.970  0.020  1.090
 D7V  C1   H1A   single    0.970  0.020  1.090
 D7V  C1   H1B   single    0.970  0.020  1.090
 D7V  C2   H2    single    0.970  0.020  1.090
 D7V  C2   H2A   single    0.970  0.020  1.090
 D7V  C2   H2B   single    0.970  0.020  1.090
 D7V  C3   H3    single    0.970  0.020  1.090
 D7V  C3   H3A   single    0.970  0.020  1.090
 D7V  C4   H4    single    0.970  0.020  1.090
 D7V  C4   H4A   single    0.970  0.020  1.090
 D7V  C5   H5    single    0.930  0.020  1.080
 D7V  C8   H8    single    0.930  0.020  1.080
 D7V  C9   H9    single    0.930  0.020  1.080
 D7V  C10  H10   single    0.930  0.020  1.080
 D7V  C11  H11   single    0.930  0.020  1.080
 D7V  C13  H13   single    0.970  0.020  1.090
 D7V  C13  H13A  single    0.970  0.020  1.090
 D7V  C16  H16   single    0.930  0.020  1.080
 D7V  C17  H17   single    0.930  0.020  1.080
 D7V  C18  H18   single    0.930  0.020  1.080
 D7V  C19  H19   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
 D7V  H1B   C1   H1A  107.65  3.000
 D7V  H1B   C1   H1   107.76  3.000
 D7V  H1A   C1   H1   107.26  3.000
 D7V  H1B   C1   N1   112.91  3.000
 D7V  H1A   C1   N1   111.26  3.000
 D7V  H1    C1   N1   109.79  3.000
 D7V  C3    N1   C2   110.73  3.000
 D7V  C3    N1   C1   112.27  3.000
 D7V  C2    N1   C1   110.36  3.000
 D7V  C14   O1   C13  114.15  3.000
 D7V  H2B   C2   H2A  107.77  3.000
 D7V  H2B   C2   H2   107.56  3.000
 D7V  H2A   C2   H2   107.74  3.000
 D7V  H2B   C2   N1   110.07  3.000
 D7V  H2A   C2   N1   110.26  3.000
 D7V  H2    C2   N1   113.25  3.000
 D7V  H3A   C3   H3   106.23  3.000
 D7V  H3A   C3   C4   109.15  3.000
 D7V  H3    C3   C4   108.23  3.000
 D7V  H3A   C3   N1   111.53  3.000
 D7V  H3    C3   N1   107.93  3.000
 D7V  C4    C3   N1   113.46  3.000
 D7V  H4A   C4   H4   107.18  3.000
 D7V  H4A   C4   C5   109.13  3.000
 D7V  H4    C4   C5   110.46  3.000
 D7V  H4A   C4   C3   108.22  3.000
 D7V  H4    C4   C3   111.06  3.000
 D7V  C5    C4   C3   110.69  3.000
 D7V  H5    C5   C6   117.71  3.000
 D7V  H5    C5   C4   115.41  3.000
 D7V  C6    C5   C4   126.89  3.000
 D7V  C15   C6   C7   117.04  3.000
 D7V  C15   C6   C5   122.21  3.000
 D7V  C7    C6   C5   120.74  3.000
 D7V  C12   C7   C8   118.35  3.000
 D7V  C12   C7   C6   123.49  3.000
 D7V  C8    C7   C6   118.15  3.000
 D7V  H8    C8   C9   119.35  3.000
 D7V  H8    C8   C7   118.71  3.000
 D7V  C9    C8   C7   121.92  3.000
 D7V  H9    C9   C10  120.56  3.000
 D7V  H9    C9   C8   119.98  3.000
 D7V  C10   C9   C8   119.46  3.000
 D7V  H10   C10  C11  120.08  3.000
 D7V  H10   C10  C9   120.62  3.000
 D7V  C11   C10  C9   119.30  3.000
 D7V  H11   C11  C12  118.98  3.000
 D7V  H11   C11  C10  119.25  3.000
 D7V  C12   C11  C10  121.77  3.000
 D7V  C13   C12  C11  115.31  3.000
 D7V  C13   C12  C7   125.47  3.000
 D7V  C11   C12  C7   119.21  3.000
 D7V  H13A  C13  H13  106.78  3.000
 D7V  H13A  C13  C12  108.83  3.000
 D7V  H13   C13  C12  108.98  3.000
 D7V  H13A  C13  O1   105.77  3.000
 D7V  H13   C13  O1   110.03  3.000
 D7V  C12   C13  O1   116.03  3.000
 D7V  C16   C14  C15  121.40  3.000
 D7V  C16   C14  O1   120.30  3.000
 D7V  C15   C14  O1   118.28  3.000
 D7V  C19   C15  C14  118.53  3.000
 D7V  C19   C15  C6   123.08  3.000
 D7V  C14   C15  C6   118.39  3.000
 D7V  H16   C16  C17  120.80  3.000
 D7V  H16   C16  C14  119.85  3.000
 D7V  C17   C16  C14  119.35  3.000
 D7V  H17   C17  C18  120.21  3.000
 D7V  H17   C17  C16  119.71  3.000
 D7V  C18   C17  C16  120.07  3.000
 D7V  H18   C18  C19  119.74  3.000
 D7V  H18   C18  C17  120.23  3.000
 D7V  C19   C18  C17  120.03  3.000
 D7V  H19   C19  C18  119.75  3.000
 D7V  H19   C19  C15  119.64  3.000
 D7V  C18   C19  C15  120.62  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
 D7V  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 D7V  CONST_02  C11  C10  C9   C8     0.00   0.0  0
 D7V  CONST_03  C12  C11  C10  C9     0.00   0.0  0
 D7V  CONST_04  C18  C17  C16  C14    0.00   0.0  0
 D7V  CONST_05  C17  C18  C19  C15    0.00   0.0  0
 D7V  CONST_06  C19  C18  C17  C16    0.00   0.0  0
 D7V  CONST_07  H9   C9   C8   C7   180.00   0.0  0
 D7V  CONST_08  H10  C10  C9   C8   180.00   0.0  0
 D7V  CONST_09  H11  C11  C10  C9   180.00   0.0  0
 D7V  CONST_10  H8   C8   C9   C10  180.00   0.0  0
 D7V  CONST_11  H17  C17  C16  C14  180.00   0.0  0
 D7V  CONST_12  H18  C18  C19  C15  180.00   0.0  0
 D7V  CONST_13  H19  C19  C18  C17  180.00   0.0  0
 D7V  CONST_14  H16  C16  C17  C18  180.00   0.0  0
 D7V  Var_01    C6   C5   C4   C3   108.75  30.0  3
 D7V  Var_02    C4   C3   N1   C1    68.92  30.0  3
 D7V  Var_03    C5   C4   C3   N1   175.98  30.0  3
 D7V  Var_04    H2   C2   N1   C1    62.06  30.0  3
 D7V  Var_05    H1   C1   N1   C2    55.63  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
 D7V  plan-1  C6   0.020
 D7V  plan-1  C7   0.020
 D7V  plan-1  C8   0.020
 D7V  plan-1  C9   0.020
 D7V  plan-1  C10  0.020
 D7V  plan-1  C11  0.020
 D7V  plan-1  C12  0.020
 D7V  plan-1  C13  0.020
 D7V  plan-1  H8   0.020
 D7V  plan-1  H9   0.020
 D7V  plan-1  H10  0.020
 D7V  plan-1  H11  0.020
 D7V  plan-2  O1   0.020
 D7V  plan-2  C6   0.020
 D7V  plan-2  C14  0.020
 D7V  plan-2  C15  0.020
 D7V  plan-2  C16  0.020
 D7V  plan-2  C17  0.020
 D7V  plan-2  C18  0.020
 D7V  plan-2  C19  0.020
 D7V  plan-2  H16  0.020
 D7V  plan-2  H17  0.020
 D7V  plan-2  H18  0.020
 D7V  plan-2  H19  0.020

