# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:36:34 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN1c2ccccc2CCc3ccccc13
#
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
 IXX  IXX  3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine  ligand  45  21  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IXX
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
 IXX  C11   C  CR6   0   0.286  -1.2218   1.2291  -0.3628
 IXX  C10   C  CR16  0  -0.308  -1.2275   2.3082  -1.2623
 IXX  C9    C  CR16  0  -0.271  -1.9603   3.4563  -1.0339
 IXX  C8    C  CR16  0  -0.265  -2.7483   3.5531   0.1052
 IXX  C7    C  CR16  0  -0.302  -2.7608   2.4924   0.9913
 IXX  C2    C  CR16  0  -0.279  -1.4507  -3.3646  -1.4672
 IXX  C6    C  CH2   0  -0.485  -2.1130   0.2986   1.9008
 IXX  C5    C  CH2   0  -0.526  -1.0472  -0.7880   1.9363
 IXX  N1    N  NT    0  -0.626  -0.4461   0.1098  -0.7020
 IXX  C3    C  CR16  0  -0.246  -1.7468  -3.8504  -0.1999
 IXX  N2    N  NT    0  -0.407   4.3961   0.4007   0.3776
 IXX  C4    C  CR16  0  -0.346  -1.6147  -3.0173   0.9013
 IXX  C1    C  CR16  0  -0.267  -1.0372  -2.0506  -1.6218
 IXX  C12   C  CR6   0   0.064  -2.0065   1.3303   0.8006
 IXX  C13   C  CR6   0   0.107  -1.1765  -1.7033   0.7616
 IXX  C14   C  CR6   0   0.253  -0.9012  -1.2122  -0.5151
 IXX  C15   C  CH2   0  -0.306   0.9153   0.2651  -1.1925
 IXX  C16   C  CH2   0  -0.447   1.9577   0.2060  -0.0804
 IXX  C17   C  CH2   0  -0.252   3.3697   0.2952  -0.6427
 IXX  C18   C  CH3   0  -0.523   4.4931  -0.7861   1.1998
 IXX  C19   C  CH3   0  -0.518   5.6788   0.7226  -0.2082
 IXX  H10   H  HCR6  0   0.257  -0.6560   2.2362  -2.1784
 IXX  H9    H  HCR6  0   0.251  -1.9301   4.2622  -1.7560
 IXX  H8    H  HCR6  0   0.247  -3.3384   4.4388   0.3014
 IXX  H7    H  HCR6  0   0.245  -3.3636   2.5633   1.8902
 IXX  H2    H  HCR6  0   0.253  -1.5542  -4.0024  -2.3354
 IXX  H61   H  HCH2  0   0.249  -3.0951  -0.1828   1.8492
 IXX  H51   H  HCH2  0   0.253  -0.0523  -0.3358   1.9675
 IXX  H3    H  HCR6  0   0.252  -2.0785  -4.8725  -0.0699
 IXX  H4    H  HCR6  0   0.247  -1.8420  -3.3943   1.8917
 IXX  H1    H  HCR6  0   0.256  -0.8210  -1.6643  -2.6106
 IXX  H151  H  HCH2  0   0.239   1.1141  -0.5201  -1.9252
 IXX  H152  H  HCH2  0   0.242   1.0152   1.2061  -1.7331
 IXX  H161  H  HCH2  0   0.223   1.7942   1.0283   0.6220
 IXX  H162  H  HCH2  0   0.226   1.8256  -0.7246   0.4780
 IXX  H171  H  HCH2  0   0.226   3.4385   1.1873  -1.2737
 IXX  H172  H  HCH2  0   0.185   3.5465  -0.5669  -1.3118
 IXX  H181  H  HCH3  0   0.233   5.2692  -0.6479   1.9536
 IXX  H182  H  HCH3  0   0.234   3.5585  -0.9741   1.7279
 IXX  H183  H  HCH3  0   0.188   4.7430  -1.6931   0.6257
 IXX  H191  H  HCH3  0   0.188   6.0594  -0.0559  -0.8887
 IXX  H192  H  HCH3  0   0.230   5.6118   1.6532  -0.7743
 IXX  H193  H  HCH3  0   0.231   6.4235   0.8658   0.5768
 IXX  H52   H  HCH2  0   0.255  -1.1604  -1.3567   2.8609
 IXX  H62   H  HCH2  0   0.253  -2.1014   0.8329   2.8541

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
 IXX  C11  N1    single    1.403  0.020  1.403
 IXX  C11  C10   aromatic  1.405  0.020  1.405
 IXX  C11  C12   aromatic  1.407  0.020  1.407
 IXX  C10  C9    aromatic  1.381  0.020  1.381
 IXX  C10  H10   single    0.930  0.020  1.080
 IXX  C9   C8    aromatic  1.388  0.020  1.388
 IXX  C9   H9    single    0.930  0.020  1.080
 IXX  C8   C7    aromatic  1.382  0.020  1.382
 IXX  C8   H8    single    0.930  0.020  1.080
 IXX  C7   C12   aromatic  1.398  0.020  1.398
 IXX  C7   H7    single    0.930  0.020  1.080
 IXX  C2   C1    aromatic  1.386  0.020  1.386
 IXX  C2   C3    aromatic  1.389  0.020  1.389
 IXX  C2   H2    single    0.930  0.020  1.080
 IXX  C6   C12   single    1.512  0.020  1.512
 IXX  C6   C5    single    1.522  0.020  1.522
 IXX  C6   H61   single    0.970  0.020  1.090
 IXX  C5   C13   single    1.495  0.020  1.495
 IXX  C5   H51   single    0.970  0.020  1.090
 IXX  N1   C15   single    1.455  0.020  1.455
 IXX  N1   C14   single    1.411  0.020  1.411
 IXX  C3   C4    aromatic  1.387  0.020  1.387
 IXX  C3   H3    single    0.930  0.020  1.080
 IXX  N2   C19   single    1.446  0.020  1.446
 IXX  N2   C18   single    1.447  0.020  1.447
 IXX  N2   C17   single    1.451  0.020  1.451
 IXX  C4   C13   aromatic  1.392  0.020  1.392
 IXX  C4   H4    single    0.930  0.020  1.080
 IXX  C1   C14   aromatic  1.395  0.020  1.395
 IXX  C1   H1    single    0.930  0.020  1.080
 IXX  C13  C14   aromatic  1.395  0.020  1.395
 IXX  C15  C16   single    1.525  0.020  1.525
 IXX  C15  H151  single    0.970  0.020  1.090
 IXX  C15  H152  single    0.970  0.020  1.090
 IXX  C16  C17   single    1.522  0.020  1.522
 IXX  C16  H161  single    0.970  0.020  1.090
 IXX  C16  H162  single    0.970  0.020  1.090
 IXX  C17  H171  single    0.970  0.020  1.090
 IXX  C17  H172  single    0.970  0.020  1.090
 IXX  C18  H181  single    0.970  0.020  1.090
 IXX  C18  H182  single    0.970  0.020  1.090
 IXX  C18  H183  single    0.970  0.020  1.090
 IXX  C19  H191  single    0.970  0.020  1.090
 IXX  C19  H192  single    0.970  0.020  1.090
 IXX  C19  H193  single    0.970  0.020  1.090
 IXX  C5   H52   single    0.970  0.020  1.090
 IXX  C6   H62   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
 IXX  C12   C11  N1    124.44  3.000
 IXX  C12   C11  C10   118.16  3.000
 IXX  N1    C11  C10   117.39  3.000
 IXX  H10   C10  C9    118.40  3.000
 IXX  H10   C10  C11   119.26  3.000
 IXX  C9    C10  C11   122.33  3.000
 IXX  H9    C9   C8    120.74  3.000
 IXX  H9    C9   C10   119.59  3.000
 IXX  C8    C9   C10   119.65  3.000
 IXX  H8    C8   C7    120.46  3.000
 IXX  H8    C8   C9    121.02  3.000
 IXX  C7    C8   C9    118.53  3.000
 IXX  H7    C7   C12   117.85  3.000
 IXX  H7    C7   C8    119.08  3.000
 IXX  C12   C7   C8    123.05  3.000
 IXX  H2    C2   C1    119.85  3.000
 IXX  H2    C2   C3    120.35  3.000
 IXX  C1    C2   C3    119.79  3.000
 IXX  H62   C6   H61   105.40  3.000
 IXX  H62   C6   C12   107.48  3.000
 IXX  H61   C6   C12   109.20  3.000
 IXX  H62   C6   C5    108.73  3.000
 IXX  H61   C6   C5    108.37  3.000
 IXX  C12   C6   C5    117.04  3.000
 IXX  H52   C5   H51   106.60  3.000
 IXX  H52   C5   C13   109.74  3.000
 IXX  H51   C5   C13   110.75  3.000
 IXX  H52   C5   C6    108.61  3.000
 IXX  H51   C5   C6    110.03  3.000
 IXX  C13   C5   C6    110.99  3.000
 IXX  C15   N1   C14   116.52  3.000
 IXX  C14   N1   C11   122.49  3.000
 IXX  C15   N1   C11   120.89  3.000
 IXX  H3    C3   C4    120.06  3.000
 IXX  H3    C3   C2    120.34  3.000
 IXX  C4    C3   C2    119.60  3.000
 IXX  C19   N2   C18   110.68  3.000
 IXX  C18   N2   C17   112.78  3.000
 IXX  C19   N2   C17   111.02  3.000
 IXX  H4    C4   C13   119.08  3.000
 IXX  H4    C4   C3    119.77  3.000
 IXX  C13   C4   C3    121.14  3.000
 IXX  H1    C1   C14   119.37  3.000
 IXX  H1    C1   C2    119.95  3.000
 IXX  C14   C1   C2    120.68  3.000
 IXX  C6    C12  C7    115.45  3.000
 IXX  C6    C12  C11   126.29  3.000
 IXX  C7    C12  C11   118.25  3.000
 IXX  C14   C13  C4    119.08  3.000
 IXX  C14   C13  C5    119.11  3.000
 IXX  C4    C13  C5    121.76  3.000
 IXX  C13   C14  C1    119.68  3.000
 IXX  C13   C14  N1    120.98  3.000
 IXX  C1    C14  N1    119.31  3.000
 IXX  H152  C15  H151  105.74  3.000
 IXX  H152  C15  C16   109.41  3.000
 IXX  H151  C15  C16   109.68  3.000
 IXX  H152  C15  N1    110.19  3.000
 IXX  H151  C15  N1    108.65  3.000
 IXX  C16   C15  N1    112.92  3.000
 IXX  H162  C16  H161  107.09  3.000
 IXX  H162  C16  C17   110.52  3.000
 IXX  H161  C16  C17   109.38  3.000
 IXX  H162  C16  C15   108.83  3.000
 IXX  H161  C16  C15   109.69  3.000
 IXX  C17   C16  C15   111.24  3.000
 IXX  H172  C17  H171  106.05  3.000
 IXX  H172  C17  C16   109.04  3.000
 IXX  H171  C17  C16   108.59  3.000
 IXX  H172  C17  N2    111.66  3.000
 IXX  H171  C17  N2    107.55  3.000
 IXX  C16   C17  N2    113.62  3.000
 IXX  H183  C18  H182  107.75  3.000
 IXX  H183  C18  H181  107.64  3.000
 IXX  H182  C18  H181  107.29  3.000
 IXX  H183  C18  N2    113.21  3.000
 IXX  H182  C18  N2    111.06  3.000
 IXX  H181  C18  N2    109.66  3.000
 IXX  H193  C19  H192  107.65  3.000
 IXX  H193  C19  H191  107.53  3.000
 IXX  H192  C19  H191  107.66  3.000
 IXX  H193  C19  N2    110.06  3.000
 IXX  H192  C19  N2    110.21  3.000
 IXX  H191  C19  N2    113.53  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
 IXX  CONST_01  C8    C9   C10  C11     0.00   0.0  0
 IXX  CONST_02  C8    C7   C12  C11     0.00   0.0  0
 IXX  CONST_03  C7    C12  C11  C10     0.00   0.0  0
 IXX  CONST_04  C7    C8   C9   C10     0.00   0.0  0
 IXX  CONST_05  C12   C11  C10  C9      0.00   0.0  0
 IXX  CONST_06  C12   C7   C8   C9      0.00   0.0  0
 IXX  CONST_07  C13   C14  C1   C2      0.00   0.0  0
 IXX  CONST_08  C13   C4   C3   C2      0.00   0.0  0
 IXX  CONST_09  C14   C1   C2   C3      0.00   0.0  0
 IXX  CONST_10  C14   C13  C4   C3      0.00   0.0  0
 IXX  CONST_11  C1    C2   C3   C4      0.00   0.0  0
 IXX  CONST_12  C1    C14  C13  C4      0.00   0.0  0
 IXX  CONST_13  H9    C9   C10  C11   180.00   0.0  0
 IXX  CONST_14  H7    C7   C12  C11   180.00   0.0  0
 IXX  CONST_15  H8    C8   C9   C10   180.00   0.0  0
 IXX  CONST_16  H10   C10  C9   C8    180.00   0.0  0
 IXX  CONST_17  H4    C4   C3   C2    180.00   0.0  0
 IXX  CONST_18  H1    C1   C14  N1      0.00   0.0  0
 IXX  CONST_19  H2    C2   C3   C4    180.00   0.0  0
 IXX  CONST_20  H3    C3   C2   C1    180.00   0.0  0
 IXX  Var_01    C1    C14  N1   C11   118.79  30.0  1
 IXX  Var_02    C5    C6   C12  C11    15.55  30.0  1
 IXX  Var_03    C14   N1   C11  C10  -137.97  30.0  1
 IXX  Var_04    C4    C13  C5   C6   -109.66  30.0  1
 IXX  Var_05    C13   C5   C6   C12   -68.05  30.0  1
 IXX  Var_06    C16   C15  N1   C11    92.36  30.0  3
 IXX  Var_07    C17   C16  C15  N1    176.87  30.0  3
 IXX  Var_08    C15   C16  C17  N2    173.22  30.0  1
 IXX  Var_09    C19   N2   C17  C16  -169.66  30.0  2
 IXX  Var_10    H191  C19  N2   C17   -63.30  30.0  3
 IXX  Var_11    H181  C18  N2   C17  -179.37  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
 IXX  plan-1  C11  0.020
 IXX  plan-1  C10  0.020
 IXX  plan-1  C9   0.020
 IXX  plan-1  C8   0.020
 IXX  plan-1  C7   0.020
 IXX  plan-1  C6   0.020
 IXX  plan-1  N1   0.020
 IXX  plan-1  C12  0.020
 IXX  plan-1  H10  0.020
 IXX  plan-1  H9   0.020
 IXX  plan-1  H8   0.020
 IXX  plan-1  H7   0.020
 IXX  plan-2  C2   0.020
 IXX  plan-2  C5   0.020
 IXX  plan-2  N1   0.020
 IXX  plan-2  C3   0.020
 IXX  plan-2  C4   0.020
 IXX  plan-2  C1   0.020
 IXX  plan-2  C13  0.020
 IXX  plan-2  C14  0.020
 IXX  plan-2  H2   0.020
 IXX  plan-2  H3   0.020
 IXX  plan-2  H4   0.020
 IXX  plan-2  H1   0.020

