# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 19:37:17 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-(azepan-1-ylmethyl)-1~{H}-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCCN(CC1)Cc2c[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
 AWV  AWV  3-(azepan-1-ylmethyl)-1~{H}-indole  ligand  37  17  .  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_AWV
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
 AWV  N1   N  NR15  0  -0.688  -2.7823   2.0000  -0.2063
 AWV  C4   C  CR56  0   0.350  -2.8727   0.6823   0.1352
 AWV  C5   C  CR56  0   0.029  -1.6796   0.0539  -0.2874
 AWV  C6   C  CR16  0  -0.364  -1.5076  -1.3144  -0.0449
 AWV  C7   C  CR5   0  -0.008  -0.8686   1.0629  -0.9034
 AWV  C8   C  CR15  0  -0.088  -1.5811   2.2249  -0.8208
 AWV  C10  C  CH2   0  -0.270   2.5339  -0.3184  -1.4582
 AWV  C13  C  CH2   0  -0.426   3.6455  -0.4270   1.7118
 AWV  C15  C  CH2   0  -0.280   1.7145   0.8402   0.5264
 AWV  C1   C  CR16  0  -0.271  -2.5181  -2.0130   0.5868
 AWV  C2   C  CR16  0  -0.284  -3.6996  -1.3700   0.9941
 AWV  C3   C  CR16  0  -0.309  -3.8924  -0.0186   0.7788
 AWV  C9   C  CH2   0  -0.350   0.4676   0.8691  -1.5395
 AWV  N2   N  NT    0  -0.398   1.3850   0.1213  -0.6943
 AWV  C11  C  CH2   0  -0.441   3.4907  -1.2530  -0.7258
 AWV  C12  C  CH2   0  -0.448   4.3306  -0.5748   0.3537
 AWV  C14  C  CH2   0  -0.445   2.1552  -0.0804   1.6609
 AWV  H1   H  HNR5  0   0.406  -3.4765   2.7042  -0.0228
 AWV  H2   H  HCR6  0   0.238  -0.5866  -1.8022  -0.3362
 AWV  H3   H  HCR5  0   0.280  -1.3158   3.2140  -1.1611
 AWV  H5   H  HCH2  0   0.174   3.1194   0.5413  -1.8358
 AWV  H6   H  HCH2  0   0.217   3.7634  -1.3517   2.2836
 AWV  H7   H  HCH2  0   0.216   4.1780   0.3396   2.2814
 AWV  H8   H  HCH2  0   0.190   2.4670   1.6290   0.3488
 AWV  H9   H  HCH2  0   0.239   0.8083   1.3552   0.8484
 AWV  H10  H  HCR6  0   0.241  -2.3991  -3.0713   0.7815
 AWV  H11  H  HCR6  0   0.246  -4.4723  -1.9423   1.4912
 AWV  H12  H  HCR6  0   0.256  -4.8002   0.4753   1.1022
 AWV  H13  H  HCH2  0   0.232   0.3452   0.2992  -2.4670
 AWV  H14  H  HCH2  0   0.201   0.8747   1.8505  -1.8409
 AWV  H16  H  HCH2  0   0.219   2.9388  -2.1060  -0.3190
 AWV  H17  H  HCH2  0   0.229   4.1620  -1.6639  -1.4845
 AWV  H18  H  HCH2  0   0.211   4.6290   0.4107  -0.0181
 AWV  H19  H  HCH2  0   0.228   5.2633  -1.1265   0.4958
 AWV  H20  H  HCH2  0   0.223   1.5500  -0.9874   1.5871
 AWV  H21  H  HCH2  0   0.224   1.8810   0.3806   2.6136
 AWV  H4   H  HCH2  0   0.223   2.1577  -0.8403  -2.3429

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
 AWV  C13  C12  single    1.528  0.020  1.528
 AWV  C13  C14  single    1.531  0.020  1.531
 AWV  C12  C11  single    1.527  0.020  1.527
 AWV  C14  C15  single    1.526  0.020  1.526
 AWV  C11  C10  single    1.525  0.020  1.525
 AWV  C15  N2   single    1.454  0.020  1.454
 AWV  C10  N2   single    1.448  0.020  1.448
 AWV  N2   C9   single    1.454  0.020  1.454
 AWV  C6   C1   aromatic  1.381  0.020  1.381
 AWV  C6   C5   aromatic  1.400  0.020  1.400
 AWV  C1   C2   aromatic  1.405  0.020  1.405
 AWV  C9   C7   single    1.493  0.020  1.493
 AWV  C5   C7   aromatic  1.434  0.020  1.434
 AWV  C5   C4   aromatic  1.413  0.020  1.413
 AWV  C2   C3   aromatic  1.382  0.020  1.382
 AWV  C7   C8   aromatic  1.366  0.020  1.366
 AWV  C4   C3   aromatic  1.395  0.020  1.395
 AWV  C4   N1   aromatic  1.364  0.020  1.364
 AWV  C8   N1   aromatic  1.368  0.020  1.368
 AWV  N1   H1   single    0.860  0.020  1.020
 AWV  C6   H2   single    0.930  0.020  1.080
 AWV  C8   H3   single    0.930  0.020  1.080
 AWV  C10  H4   single    0.970  0.020  1.090
 AWV  C10  H5   single    0.970  0.020  1.090
 AWV  C13  H6   single    0.970  0.020  1.090
 AWV  C13  H7   single    0.970  0.020  1.090
 AWV  C15  H8   single    0.970  0.020  1.090
 AWV  C15  H9   single    0.970  0.020  1.090
 AWV  C1   H10  single    0.930  0.020  1.080
 AWV  C2   H11  single    0.930  0.020  1.080
 AWV  C3   H12  single    0.930  0.020  1.080
 AWV  C9   H13  single    0.970  0.020  1.090
 AWV  C9   H14  single    0.970  0.020  1.090
 AWV  C11  H16  single    0.970  0.020  1.090
 AWV  C11  H17  single    0.970  0.020  1.090
 AWV  C12  H18  single    0.970  0.020  1.090
 AWV  C12  H19  single    0.970  0.020  1.090
 AWV  C14  H20  single    0.970  0.020  1.090
 AWV  C14  H21  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
 AWV  H1   N1   C8   124.96  3.000
 AWV  H1   N1   C4   125.80  3.000
 AWV  C8   N1   C4   109.24  3.000
 AWV  C3   C4   C5   122.13  3.000
 AWV  C3   C4   N1   130.49  3.000
 AWV  C5   C4   N1   107.38  3.000
 AWV  C7   C5   C6   133.84  3.000
 AWV  C7   C5   C4   107.05  3.000
 AWV  C6   C5   C4   119.10  3.000
 AWV  H2   C6   C1   121.17  3.000
 AWV  H2   C6   C5   119.90  3.000
 AWV  C1   C6   C5   118.92  3.000
 AWV  C9   C7   C8   127.11  3.000
 AWV  C8   C7   C5   106.12  3.000
 AWV  C9   C7   C5   126.74  3.000
 AWV  H3   C8   C7   129.24  3.000
 AWV  H3   C8   N1   120.55  3.000
 AWV  C7   C8   N1   110.21  3.000
 AWV  H5   C10  H4   106.06  3.000
 AWV  H5   C10  C11  107.94  3.000
 AWV  H4   C10  C11  108.17  3.000
 AWV  H5   C10  N2   111.34  3.000
 AWV  H4   C10  N2   107.38  3.000
 AWV  C11  C10  N2   115.50  3.000
 AWV  H7   C13  H6   105.54  3.000
 AWV  H7   C13  C14  109.43  3.000
 AWV  H6   C13  C14  108.29  3.000
 AWV  H7   C13  C12  108.21  3.000
 AWV  H6   C13  C12  109.55  3.000
 AWV  C14  C13  C12  115.39  3.000
 AWV  H9   C15  H8   106.03  3.000
 AWV  H9   C15  C14  107.77  3.000
 AWV  H8   C15  C14  110.71  3.000
 AWV  H9   C15  N2   107.03  3.000
 AWV  H8   C15  N2   111.86  3.000
 AWV  C14  C15  N2   113.03  3.000
 AWV  H10  C1   C2   119.19  3.000
 AWV  H10  C1   C6   119.75  3.000
 AWV  C2   C1   C6   121.06  3.000
 AWV  H11  C2   C3   119.27  3.000
 AWV  H11  C2   C1   119.42  3.000
 AWV  C3   C2   C1   121.31  3.000
 AWV  H12  C3   C2   121.10  3.000
 AWV  H12  C3   C4   121.43  3.000
 AWV  C2   C3   C4   117.47  3.000
 AWV  H14  C9   H13  105.81  3.000
 AWV  H14  C9   N2   112.52  3.000
 AWV  H13  C9   N2   107.16  3.000
 AWV  H14  C9   C7   109.33  3.000
 AWV  H13  C9   C7   109.17  3.000
 AWV  N2   C9   C7   112.57  3.000
 AWV  C9   N2   C15  112.12  3.000
 AWV  C9   N2   C10  110.49  3.000
 AWV  C15  N2   C10  114.40  3.000
 AWV  H17  C11  H16  105.95  3.000
 AWV  H17  C11  C12  108.65  3.000
 AWV  H16  C11  C12  111.16  3.000
 AWV  H17  C11  C10  106.40  3.000
 AWV  H16  C11  C10  109.87  3.000
 AWV  C12  C11  C10  114.36  3.000
 AWV  H19  C12  H18  105.43  3.000
 AWV  H19  C12  C11  109.70  3.000
 AWV  H18  C12  C11  108.04  3.000
 AWV  H19  C12  C13  108.41  3.000
 AWV  H18  C12  C13  109.69  3.000
 AWV  C11  C12  C13  115.13  3.000
 AWV  H21  C14  H20  105.66  3.000
 AWV  H21  C14  C15  108.73  3.000
 AWV  H20  C14  C15  106.89  3.000
 AWV  H21  C14  C13  108.10  3.000
 AWV  H20  C14  C13  110.70  3.000
 AWV  C15  C14  C13  116.25  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
 AWV  CONST_01  C6   C5  C4  N1  180.00   0.0  0
 AWV  CONST_02  C7   C5  C4  N1    0.00   0.0  0
 AWV  CONST_03  C2   C3  C4  N1  180.00   0.0  0
 AWV  CONST_04  C5   C7  C8  N1    0.00   0.0  0
 AWV  CONST_05  C1   C6  C5  C4    0.00   0.0  0
 AWV  CONST_06  C8   C7  C5  C4    0.00   0.0  0
 AWV  CONST_07  C1   C2  C3  C4    0.00   0.0  0
 AWV  CONST_08  C7   C8  N1  C4    0.00   0.0  0
 AWV  CONST_09  C2   C1  C6  C5    0.00   0.0  0
 AWV  CONST_10  C2   C3  C4  C5    0.00   0.0  0
 AWV  CONST_11  C8   N1  C4  C5    0.00   0.0  0
 AWV  CONST_12  C3   C2  C1  C6    0.00   0.0  0
 AWV  CONST_13  C8   C7  C5  C6  180.00   0.0  0
 AWV  CONST_14  C3   C4  C5  C6    0.00   0.0  0
 AWV  CONST_15  C1   C6  C5  C7  180.00   0.0  0
 AWV  CONST_16  C3   C4  C5  C7  180.00   0.0  0
 AWV  CONST_17  C3   C4  N1  C8  180.00   0.0  0
 AWV  CONST_18  C9   C7  C8  N1  180.00   0.0  0
 AWV  CONST_19  C9   C7  C5  C4  180.00   0.0  0
 AWV  CONST_20  C9   C7  C5  C6    0.00   0.0  0
 AWV  CONST_21  H12  C3  C4  N1    0.00   0.0  0
 AWV  CONST_22  H2   C6  C5  C4  180.00   0.0  0
 AWV  CONST_23  H11  C2  C3  C4  180.00   0.0  0
 AWV  CONST_24  H3   C8  N1  C4  180.00   0.0  0
 AWV  CONST_25  H10  C1  C6  C5  180.00   0.0  0
 AWV  CONST_26  H1   N1  C4  C5  180.00   0.0  0
 AWV  Var_01    N2   C9  C7  C5  -49.12  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
 AWV  plan-1  N1   0.020
 AWV  plan-1  C4   0.020
 AWV  plan-1  C5   0.020
 AWV  plan-1  C6   0.020
 AWV  plan-1  C7   0.020
 AWV  plan-1  C8   0.020
 AWV  plan-1  C1   0.020
 AWV  plan-1  C2   0.020
 AWV  plan-1  C3   0.020
 AWV  plan-1  C9   0.020
 AWV  plan-1  H1   0.020
 AWV  plan-1  H2   0.020
 AWV  plan-1  H3   0.020
 AWV  plan-1  H10  0.020
 AWV  plan-1  H11  0.020
 AWV  plan-1  H12  0.020

