# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:48:17 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(N1CCCCCC1)C(=O)c2c[nH]c3ccccc23
#
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
 8MQ  8MQ  2-(azepan-1-yl)-1-(1~{H}-indol-3-yl)propan-1-one  ligand  42  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8MQ
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
 8MQ  C4   C  CR15  0  -0.019  -1.6031   1.3046  -1.0781
 8MQ  C5   C  CR56  0   0.350  -3.5726   0.3183  -0.7588
 8MQ  C6   C  CR56  0   0.079  -2.6774  -0.2301   0.1795
 8MQ  C7   C  CR16  0  -0.366  -3.1471  -1.2096   1.0612
 8MQ  C8   C  CR16  0  -0.256  -4.4703  -1.6015   0.9777
 8MQ  C9   C  CR16  0  -0.280  -5.3412  -1.0399   0.0325
 8MQ  C10  C  CR16  0  -0.296  -4.9051  -0.0708  -0.8505
 8MQ  O    O  O     0  -0.419  -0.1136  -0.6848   1.5554
 8MQ  C2   C  C     0   0.314  -0.1752   0.1716   0.6908
 8MQ  C1   C  CH1   0  -0.145   1.0358   1.0680   0.4095
 8MQ  C3   C  CR5   0  -0.160  -1.4063   0.4174  -0.0373
 8MQ  N    N  NR15  0  -0.678  -2.8788   1.2439  -1.4985
 8MQ  H1   H  HCR5  0   0.301  -0.9109   1.9798  -1.5539
 8MQ  H2   H  HCR6  0   0.249  -2.4908  -1.6548   1.7944
 8MQ  H3   H  HCR6  0   0.251  -4.8450  -2.3587   1.6545
 8MQ  H4   H  HCR6  0   0.255  -6.3707  -1.3709  -0.0065
 8MQ  H5   H  HCR6  0   0.267  -5.5708   0.3672  -1.5831
 8MQ  H6   H  HCH1  0   0.211   0.8798   1.6088  -0.5384
 8MQ  H9   H  HNR5  0   0.422  -3.2598   1.7938  -2.2521
 8MQ  C11  C  CH3   0  -0.710   1.0393   2.1137   1.5280
 8MQ  N1   N  NT    0  -0.415   2.2358   0.2474   0.3359
 8MQ  C14  C  CH2   0  -0.282   2.1648  -0.5862  -0.8541
 8MQ  C12  C  CH2   0  -0.449   3.2545  -1.6408  -1.0153
 8MQ  C15  C  CH2   0  -0.446   4.6136  -1.0824  -1.4272
 8MQ  C16  C  CH2   0  -0.426   5.4593  -0.5359  -0.2772
 8MQ  C17  C  CH2   0  -0.449   4.6674   0.1177   0.8543
 8MQ  C18  C  CH2   0  -0.288   3.4822   0.9939   0.4469
 8MQ  H7   H  HCH3  0   0.238   1.3394   1.6729   2.4791
 8MQ  H8   H  HCH3  0   0.250   1.7001   2.9491   1.3047
 8MQ  H10  H  HCH3  0   0.251   0.0382   2.5304   1.6488
 8MQ  H11  H  HCH2  0   0.235   1.2066  -1.1116  -0.8435
 8MQ  H12  H  HCH2  0   0.184   2.1578   0.0348  -1.7690
 8MQ  H13  H  HCH2  0   0.222   3.3285  -2.2498  -0.1095
 8MQ  H14  H  HCH2  0   0.233   2.9062  -2.3154  -1.8016
 8MQ  H15  H  HCH2  0   0.229   5.1867  -1.8537  -1.9471
 8MQ  H16  H  HCH2  0   0.214   4.4424  -0.2969  -2.1700
 8MQ  H17  H  HCH2  0   0.218   6.0562  -1.3444   0.1537
 8MQ  H18  H  HCH2  0   0.218   6.1795   0.1799  -0.6826
 8MQ  H19  H  HCH2  0   0.220   4.2873  -0.6451   1.5381
 8MQ  H20  H  HCH2  0   0.231   5.3588   0.7248   1.4438
 8MQ  H21  H  HCH2  0   0.191   3.7121   1.5610  -0.4717
 8MQ  H22  H  HCH2  0   0.250   3.3573   1.7356   1.2318

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
 8MQ  O    C2   double    1.219  0.020  1.219
 8MQ  C1   C2   single    1.533  0.020  1.533
 8MQ  C2   C3   single    1.451  0.020  1.451
 8MQ  C3   C4   aromatic  1.382  0.020  1.382
 8MQ  C3   C6   aromatic  1.443  0.020  1.443
 8MQ  C4   N    aromatic  1.345  0.020  1.345
 8MQ  C7   C6   aromatic  1.399  0.020  1.399
 8MQ  C7   C8   aromatic  1.383  0.020  1.383
 8MQ  C6   C5   aromatic  1.408  0.020  1.408
 8MQ  N    C5   aromatic  1.373  0.020  1.373
 8MQ  C8   C9   aromatic  1.403  0.020  1.403
 8MQ  C5   C10  aromatic  1.391  0.020  1.391
 8MQ  C9   C10  aromatic  1.382  0.020  1.382
 8MQ  C4   H1   single    0.930  0.020  1.080
 8MQ  C7   H2   single    0.930  0.020  1.080
 8MQ  C8   H3   single    0.930  0.020  1.080
 8MQ  C9   H4   single    0.930  0.020  1.080
 8MQ  C10  H5   single    0.930  0.020  1.080
 8MQ  C1   H6   single    0.970  0.020  1.090
 8MQ  N    H9   single    0.860  0.020  1.020
 8MQ  C1   C11  single    1.531  0.020  1.531
 8MQ  C1   N1   single    1.456  0.020  1.456
 8MQ  N1   C14  single    1.455  0.020  1.455
 8MQ  C14  C12  single    1.525  0.020  1.525
 8MQ  C12  C15  single    1.526  0.020  1.526
 8MQ  C15  C16  single    1.529  0.020  1.529
 8MQ  C16  C17  single    1.528  0.020  1.528
 8MQ  C17  C18  single    1.529  0.020  1.529
 8MQ  C18  N1   single    1.457  0.020  1.457
 8MQ  C11  H7   single    0.970  0.020  1.090
 8MQ  C11  H8   single    0.970  0.020  1.090
 8MQ  C11  H10  single    0.970  0.020  1.090
 8MQ  C14  H11  single    0.970  0.020  1.090
 8MQ  C14  H12  single    0.970  0.020  1.090
 8MQ  C12  H13  single    0.970  0.020  1.090
 8MQ  C12  H14  single    0.970  0.020  1.090
 8MQ  C15  H15  single    0.970  0.020  1.090
 8MQ  C15  H16  single    0.970  0.020  1.090
 8MQ  C16  H17  single    0.970  0.020  1.090
 8MQ  C16  H18  single    0.970  0.020  1.090
 8MQ  C17  H19  single    0.970  0.020  1.090
 8MQ  C17  H20  single    0.970  0.020  1.090
 8MQ  C18  H21  single    0.970  0.020  1.090
 8MQ  C18  H22  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
 8MQ  H1   C4   N    119.97  3.000
 8MQ  H1   C4   C3   130.05  3.000
 8MQ  N    C4   C3   109.98  3.000
 8MQ  N    C5   C10  129.57  3.000
 8MQ  C10  C5   C6   122.96  3.000
 8MQ  N    C5   C6   107.47  3.000
 8MQ  C3   C6   C7   134.79  3.000
 8MQ  C7   C6   C5   118.63  3.000
 8MQ  C3   C6   C5   106.58  3.000
 8MQ  H2   C7   C8   120.38  3.000
 8MQ  H2   C7   C6   120.82  3.000
 8MQ  C8   C7   C6   118.79  3.000
 8MQ  H3   C8   C9   119.11  3.000
 8MQ  H3   C8   C7   119.45  3.000
 8MQ  C9   C8   C7   121.43  3.000
 8MQ  H4   C9   C10  119.46  3.000
 8MQ  H4   C9   C8   119.51  3.000
 8MQ  C10  C9   C8   121.03  3.000
 8MQ  H5   C10  C9   121.48  3.000
 8MQ  H5   C10  C5   121.37  3.000
 8MQ  C9   C10  C5   117.15  3.000
 8MQ  C3   C2   C1   118.63  3.000
 8MQ  C3   C2   O    121.20  3.000
 8MQ  C1   C2   O    120.08  3.000
 8MQ  N1   C1   C11  114.84  3.000
 8MQ  N1   C1   H6   110.47  3.000
 8MQ  C11  C1   H6   107.06  3.000
 8MQ  N1   C1   C2   109.33  3.000
 8MQ  C11  C1   C2   105.50  3.000
 8MQ  H6   C1   C2   109.45  3.000
 8MQ  C2   C3   C6   126.58  3.000
 8MQ  C6   C3   C4   106.01  3.000
 8MQ  C2   C3   C4   127.41  3.000
 8MQ  H9   N    C5   125.43  3.000
 8MQ  H9   N    C4   124.61  3.000
 8MQ  C5   N    C4   109.96  3.000
 8MQ  H10  C11  H8   106.66  3.000
 8MQ  H10  C11  H7   108.08  3.000
 8MQ  H8   C11  H7   108.80  3.000
 8MQ  H10  C11  C1   109.85  3.000
 8MQ  H8   C11  C1   112.07  3.000
 8MQ  H7   C11  C1   111.20  3.000
 8MQ  C18  N1   C14  113.43  3.000
 8MQ  C18  N1   C1   114.36  3.000
 8MQ  C14  N1   C1   108.92  3.000
 8MQ  H12  C14  H11  105.81  3.000
 8MQ  H12  C14  C12  107.79  3.000
 8MQ  H11  C14  C12  107.16  3.000
 8MQ  H12  C14  N1   110.81  3.000
 8MQ  H11  C14  N1   108.08  3.000
 8MQ  C12  C14  N1   116.61  3.000
 8MQ  H14  C12  H13  105.88  3.000
 8MQ  H14  C12  C15  108.39  3.000
 8MQ  H13  C12  C15  111.53  3.000
 8MQ  H14  C12  C14  105.97  3.000
 8MQ  H13  C12  C14  110.23  3.000
 8MQ  C15  C12  C14  114.32  3.000
 8MQ  H16  C15  H15  105.42  3.000
 8MQ  H16  C15  C16  109.90  3.000
 8MQ  H15  C15  C16  108.67  3.000
 8MQ  H16  C15  C12  107.85  3.000
 8MQ  H15  C15  C12  109.72  3.000
 8MQ  C16  C15  C12  114.86  3.000
 8MQ  H18  C16  H17  105.70  3.000
 8MQ  H18  C16  C17  109.63  3.000
 8MQ  H17  C16  C17  107.91  3.000
 8MQ  H18  C16  C15  108.64  3.000
 8MQ  H17  C16  C15  109.52  3.000
 8MQ  C17  C16  C15  115.05  3.000
 8MQ  H20  C17  H19  105.68  3.000
 8MQ  H20  C17  C18  108.41  3.000
 8MQ  H19  C17  C18  107.29  3.000
 8MQ  H20  C17  C16  108.01  3.000
 8MQ  H19  C17  C16  110.19  3.000
 8MQ  C18  C17  C16  116.71  3.000
 8MQ  H22  C18  H21  105.92  3.000
 8MQ  H22  C18  C17  106.72  3.000
 8MQ  H21  C18  C17  110.78  3.000
 8MQ  H22  C18  N1   107.83  3.000
 8MQ  H21  C18  N1   112.21  3.000
 8MQ  C17  C18  N1   112.94  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
 8MQ  CONST_01  C7   C6   C3   C4    180.00   0.0  0
 8MQ  CONST_02  C5   C6   C3   C4      0.00   0.0  0
 8MQ  CONST_03  C6   C5   N    C4      0.00   0.0  0
 8MQ  CONST_04  C10  C5   N    C4    180.00   0.0  0
 8MQ  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 8MQ  CONST_06  C3   C4   N    C5      0.00   0.0  0
 8MQ  CONST_07  C8   C9   C10  C5      0.00   0.0  0
 8MQ  CONST_08  N    C4   C3   C6      0.00   0.0  0
 8MQ  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 8MQ  CONST_10  C9   C10  C5   C6      0.00   0.0  0
 8MQ  CONST_11  N    C5   C6   C7    180.00   0.0  0
 8MQ  CONST_12  C10  C5   C6   C7      0.00   0.0  0
 8MQ  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 8MQ  CONST_14  C3   C6   C7   C8    180.00   0.0  0
 8MQ  CONST_15  N    C5   C10  C9    180.00   0.0  0
 8MQ  CONST_16  C3   C6   C5   C10   180.00   0.0  0
 8MQ  CONST_17  N    C5   C6   C3      0.00   0.0  0
 8MQ  CONST_18  C2   C3   C6   C5    180.00   0.0  0
 8MQ  CONST_19  C2   C3   C6   C7      0.00   0.0  0
 8MQ  CONST_20  N    C4   C3   C2    180.00   0.0  0
 8MQ  CONST_21  H2   C7   C6   C5    180.00   0.0  0
 8MQ  CONST_22  H1   C4   N    C5    180.00   0.0  0
 8MQ  CONST_23  H4   C9   C10  C5    180.00   0.0  0
 8MQ  CONST_24  H3   C8   C7   C6    180.00   0.0  0
 8MQ  CONST_25  H9   N    C5   C6    180.00   0.0  0
 8MQ  CONST_26  H5   C10  C5   C6    180.00   0.0  0
 8MQ  Var_01    O    C2   C3   C4   -176.68  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8MQ  chir_01  C1  C2  C11  N1  negativ

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
 8MQ  plan-1  C4   0.020
 8MQ  plan-1  C5   0.020
 8MQ  plan-1  C6   0.020
 8MQ  plan-1  C7   0.020
 8MQ  plan-1  C8   0.020
 8MQ  plan-1  C9   0.020
 8MQ  plan-1  C10  0.020
 8MQ  plan-1  C2   0.020
 8MQ  plan-1  C3   0.020
 8MQ  plan-1  N    0.020
 8MQ  plan-1  H1   0.020
 8MQ  plan-1  H2   0.020
 8MQ  plan-1  H3   0.020
 8MQ  plan-1  H4   0.020
 8MQ  plan-1  H5   0.020
 8MQ  plan-1  H9   0.020
 8MQ  plan-2  O    0.020
 8MQ  plan-2  C2   0.020
 8MQ  plan-2  C1   0.020
 8MQ  plan-2  C3   0.020

