# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 20:55:50 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-methylindol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc2cc(N)ccc12
#
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
 9TT  9TT  '1-methylindol-5-amine    '  ligand  21  11  .  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_9TT
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
 9TT  C4   C  CR16  0  -0.435   1.3436   1.1087   0.0512
 9TT  C5   C  CR56  0   0.074  -0.0478   0.9492   0.0372
 9TT  C6   C  CR56  0   0.336  -0.6017  -0.3478   0.0047
 9TT  C7   C  CR15  0  -0.443  -1.1489   1.8586   0.0445
 9TT  C8   C  CR15  0  -0.031  -2.2849   1.0973   0.0175
 9TT  N1   N  NR5   0  -0.511  -1.9683  -0.2288  -0.0068
 9TT  C3   C  CR6   0   0.283   2.1607  -0.0133   0.0385
 9TT  C1   C  CR16  0  -0.306   0.2078  -1.4806  -0.0133
 9TT  C2   C  CR16  0  -0.342   1.5763  -1.3005   0.0054
 9TT  H1   H  HCR6  0   0.241   1.7805   2.1012   0.0729
 9TT  H2   H  HCR5  0   0.241  -1.1084   2.9360   0.0670
 9TT  H3   H  HCR5  0   0.279  -3.3185   1.4085   0.0143
 9TT  H4   H  HCH3  0   0.248  -2.7633  -1.9328  -0.9349
 9TT  H5   H  HCH3  0   0.249  -2.7768  -1.9704   0.8347
 9TT  H6   H  HCH3  0   0.262  -3.9130  -0.9385  -0.0374
 9TT  H7   H  HNH2  0   0.369   3.9046   0.9865  -0.2188
 9TT  H8   H  HNH2  0   0.369   4.0522  -0.6566  -0.3101
 9TT  H9   H  HCR6  0   0.260  -0.2075  -2.4806  -0.0427
 9TT  H10  H  HCR6  0   0.250   2.2244  -2.1691  -0.0042
 9TT  C9   C  CH3   0  -0.528  -2.8986  -1.3279  -0.0378
 9TT  N2   N  NH2   0  -0.865   3.5467   0.1051   0.1157

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
 9TT  C9  N1   single    1.440  0.020  1.440
 9TT  N1  C8   aromatic  1.364  0.020  1.364
 9TT  N1  C6   aromatic  1.372  0.020  1.372
 9TT  C8  C7   aromatic  1.368  0.020  1.368
 9TT  C6  C1   aromatic  1.392  0.020  1.392
 9TT  C6  C5   aromatic  1.411  0.020  1.411
 9TT  C1  C2   aromatic  1.380  0.020  1.380
 9TT  C7  C5   aromatic  1.428  0.020  1.428
 9TT  C5  C4   aromatic  1.401  0.020  1.401
 9TT  C2  C3   aromatic  1.414  0.020  1.414
 9TT  C4  C3   aromatic  1.388  0.020  1.388
 9TT  C3  N2   single    1.393  0.020  1.393
 9TT  C4  H1   single    0.930  0.020  1.080
 9TT  C7  H2   single    0.930  0.020  1.080
 9TT  C8  H3   single    0.930  0.020  1.080
 9TT  C9  H4   single    0.970  0.020  1.090
 9TT  C9  H5   single    0.970  0.020  1.090
 9TT  C9  H6   single    0.970  0.020  1.090
 9TT  N2  H7   single    0.890  0.020  1.040
 9TT  N2  H8   single    0.890  0.020  1.040
 9TT  C1  H9   single    0.930  0.020  1.080
 9TT  C2  H10  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
 9TT  H1   C4  C3  120.18  3.000
 9TT  H1   C4  C5  120.31  3.000
 9TT  C3   C4  C5  119.51  3.000
 9TT  C7   C5  C6  106.43  3.000
 9TT  C7   C5  C4  133.90  3.000
 9TT  C6   C5  C4  119.67  3.000
 9TT  C1   C6  N1  130.51  3.000
 9TT  C1   C6  C5  121.33  3.000
 9TT  N1   C6  C5  108.16  3.000
 9TT  H2   C7  C8  126.00  3.000
 9TT  H2   C7  C5  127.39  3.000
 9TT  C8   C7  C5  106.61  3.000
 9TT  H3   C8  N1  120.18  3.000
 9TT  H3   C8  C7  129.41  3.000
 9TT  N1   C8  C7  110.41  3.000
 9TT  C9   N1  C8  126.34  3.000
 9TT  C8   N1  C6  108.39  3.000
 9TT  C9   N1  C6  125.27  3.000
 9TT  C2   C3  N2  119.33  3.000
 9TT  N2   C3  C4  121.09  3.000
 9TT  C2   C3  C4  119.52  3.000
 9TT  H9   C1  C2  120.06  3.000
 9TT  H9   C1  C6  121.91  3.000
 9TT  C2   C1  C6  118.04  3.000
 9TT  H10  C2  C1  119.22  3.000
 9TT  H10  C2  C3  118.85  3.000
 9TT  C1   C2  C3  121.92  3.000
 9TT  H6   C9  H5  108.37  3.000
 9TT  H6   C9  H4  108.36  3.000
 9TT  H5   C9  H4  108.52  3.000
 9TT  H6   C9  N1  109.24  3.000
 9TT  H5   C9  N1  111.11  3.000
 9TT  H4   C9  N1  111.15  3.000
 9TT  H8   N2  H7  110.02  3.000
 9TT  H8   N2  C3  114.27  3.000
 9TT  H7   N2  C3  114.14  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
 9TT  CONST_01  N1   C6  C5  C4  180.00   0.0  0
 9TT  CONST_02  C1   C6  C5  C4    0.00   0.0  0
 9TT  CONST_03  C8   C7  C5  C4  180.00   0.0  0
 9TT  CONST_04  C1   C2  C3  C4    0.00   0.0  0
 9TT  CONST_05  C8   N1  C6  C5    0.00   0.0  0
 9TT  CONST_06  C2   C1  C6  C5    0.00   0.0  0
 9TT  CONST_07  N1   C8  C7  C5    0.00   0.0  0
 9TT  CONST_08  C2   C3  C4  C5    0.00   0.0  0
 9TT  CONST_09  C7   C8  N1  C6    0.00   0.0  0
 9TT  CONST_10  C3   C2  C1  C6    0.00   0.0  0
 9TT  CONST_11  C8   C7  C5  C6    0.00   0.0  0
 9TT  CONST_12  C3   C4  C5  C6    0.00   0.0  0
 9TT  CONST_13  N1   C6  C5  C7    0.00   0.0  0
 9TT  CONST_14  C1   C6  C5  C7  180.00   0.0  0
 9TT  CONST_15  C3   C4  C5  C7  180.00   0.0  0
 9TT  CONST_16  C1   C6  N1  C8  180.00   0.0  0
 9TT  CONST_17  C2   C1  C6  N1  180.00   0.0  0
 9TT  CONST_18  C9   N1  C6  C5  180.00   0.0  0
 9TT  CONST_19  N2   C3  C4  C5  180.00   0.0  0
 9TT  CONST_20  C9   N1  C8  C7  180.00   0.0  0
 9TT  CONST_21  C1   C6  N1  C9    0.00   0.0  0
 9TT  CONST_22  C1   C2  C3  N2  180.00   0.0  0
 9TT  CONST_23  H2   C7  C5  C4    0.00   0.0  0
 9TT  CONST_24  H10  C2  C3  C4  180.00   0.0  0
 9TT  CONST_25  H9   C1  C6  C5  180.00   0.0  0
 9TT  CONST_26  H3   C8  C7  C5  180.00   0.0  0
 9TT  CONST_27  H1   C4  C5  C6  180.00   0.0  0
 9TT  Var_01    H4   C9  N1  C6  -60.65  30.0  2

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
 9TT  plan-1  C4   0.020
 9TT  plan-1  C5   0.020
 9TT  plan-1  C6   0.020
 9TT  plan-1  C7   0.020
 9TT  plan-1  C8   0.020
 9TT  plan-1  N1   0.020
 9TT  plan-1  C3   0.020
 9TT  plan-1  C1   0.020
 9TT  plan-1  C2   0.020
 9TT  plan-1  H1   0.020
 9TT  plan-1  H2   0.020
 9TT  plan-1  H3   0.020
 9TT  plan-1  H9   0.020
 9TT  plan-1  H10  0.020
 9TT  plan-1  C9   0.020
 9TT  plan-1  N2   0.020
 9TT  plan-2  C3   0.020
 9TT  plan-2  H7   0.020
 9TT  plan-2  H8   0.020
 9TT  plan-2  N2   0.020

