# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:39:38 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: ~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCc1c[nH]c2ccccc12
#
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
 7AN  7AN  ~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide  ligand  29  15  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7AN
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
 7AN  C10  C  CR16  0  -0.284   3.8303   1.5247  -0.3013
 7AN  N    N  NH1   0  -0.635  -3.0418  -0.1104   0.3829
 7AN  C    C  CH3   0  -0.775  -5.3325   0.6518   0.4088
 7AN  O    O  O     0  -0.512  -3.7703   1.1479  -1.3344
 7AN  C01  C  CR5   0   0.010   0.6102  -1.0350   0.4793
 7AN  N01  N  NR15  0  -0.687   2.5169  -1.9267  -0.2921
 7AN  C02  C  CH2   0  -0.583  -0.7949  -0.8793   0.9553
 7AN  C03  C  CR56  0   0.029   1.5660   0.0147   0.2801
 7AN  C04  C  CR56  0   0.355   2.7498  -0.5861  -0.2032
 7AN  C05  C  CH2   0  -0.233  -1.6973  -0.2849  -0.1231
 7AN  C06  C  CR15  0  -0.085   1.2394  -2.1918   0.1162
 7AN  C07  C  CR16  0  -0.374   1.5354   1.4010   0.4730
 7AN  C08  C  CR16  0  -0.306   3.8913   0.1584  -0.4985
 7AN  C09  C  CR16  0  -0.269   2.6639   2.1421   0.1818
 7AN  C11  C  C     0   0.520  -3.9850   0.5872  -0.2671
 7AN  H1   H  HCR6  0   0.248   4.6981   2.1320  -0.5242
 7AN  H2   H  HNH1  0   0.401  -3.2930  -0.5893   1.2323
 7AN  H3   H  HCH3  0   0.265  -5.5494   1.6842   0.6842
 7AN  H4   H  HCH3  0   0.262  -6.1046   0.3350  -0.2918
 7AN  H5   H  HCH3  0   0.247  -5.4030   0.0363   1.3036
 7AN  H6   H  HNR5  0   0.408   3.1803  -2.6199  -0.5945
 7AN  H7   H  HCH2  0   0.255  -1.1905  -1.8505   1.2649
 7AN  H8   H  HCH2  0   0.246  -0.8201  -0.2321   1.8380
 7AN  H9   H  HCH2  0   0.234  -1.6965  -0.9402  -0.9994
 7AN  H10  H  HCH2  0   0.238  -1.3050   0.6810  -0.4478
 7AN  H11  H  HCR5  0   0.281   0.8656  -3.2041   0.1228
 7AN  H12  H  HCR6  0   0.241   0.6416   1.8860   0.8476
 7AN  H13  H  HCR6  0   0.258   4.7922  -0.3139  -0.8691
 7AN  H14  H  HCR6  0   0.245   2.6543   3.2150   0.3252

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
 7AN  C06  N01  aromatic  1.367  0.020  1.367
 7AN  C06  C01  aromatic  1.366  0.020  1.366
 7AN  N01  C04  aromatic  1.364  0.020  1.364
 7AN  C01  C02  single    1.492  0.020  1.492
 7AN  C01  C03  aromatic  1.434  0.020  1.434
 7AN  C04  C08  aromatic  1.394  0.020  1.394
 7AN  C04  C03  aromatic  1.413  0.020  1.413
 7AN  C02  C05  single    1.527  0.020  1.527
 7AN  C05  N    single    1.447  0.020  1.447
 7AN  C08  C10  aromatic  1.382  0.020  1.382
 7AN  C03  C07  aromatic  1.400  0.020  1.400
 7AN  N    C11  single    1.341  0.020  1.341
 7AN  C10  C09  aromatic  1.405  0.020  1.405
 7AN  C07  C09  aromatic  1.381  0.020  1.381
 7AN  C11  O    double    1.225  0.020  1.225
 7AN  C11  C    single    1.509  0.020  1.509
 7AN  C10  H1   single    0.930  0.020  1.080
 7AN  N    H2   single    0.860  0.020  1.020
 7AN  C    H3   single    0.970  0.020  1.090
 7AN  C    H4   single    0.970  0.020  1.090
 7AN  C    H5   single    0.970  0.020  1.090
 7AN  N01  H6   single    0.860  0.020  1.020
 7AN  C02  H7   single    0.970  0.020  1.090
 7AN  C02  H8   single    0.970  0.020  1.090
 7AN  C05  H9   single    0.970  0.020  1.090
 7AN  C05  H10  single    0.970  0.020  1.090
 7AN  C06  H11  single    0.930  0.020  1.080
 7AN  C07  H12  single    0.930  0.020  1.080
 7AN  C08  H13  single    0.930  0.020  1.080
 7AN  C09  H14  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
 7AN  H1   C10  C09  119.32  3.000
 7AN  H1   C10  C08  119.34  3.000
 7AN  C09  C10  C08  121.34  3.000
 7AN  H2   N    C11  118.74  3.000
 7AN  H2   N    C05  117.99  3.000
 7AN  C11  N    C05  123.14  3.000
 7AN  H5   C    H4   108.57  3.000
 7AN  H5   C    H3   108.35  3.000
 7AN  H4   C    H3   107.26  3.000
 7AN  H5   C    C11  113.70  3.000
 7AN  H4   C    C11  109.41  3.000
 7AN  H3   C    C11  109.35  3.000
 7AN  C06  C01  C03  106.02  3.000
 7AN  C03  C01  C02  126.58  3.000
 7AN  C06  C01  C02  127.38  3.000
 7AN  H6   N01  C06  124.91  3.000
 7AN  H6   N01  C04  125.76  3.000
 7AN  C06  N01  C04  109.32  3.000
 7AN  H8   C02  H7   106.77  3.000
 7AN  H8   C02  C05  109.01  3.000
 7AN  H7   C02  C05  109.39  3.000
 7AN  H8   C02  C01  109.92  3.000
 7AN  H7   C02  C01  109.78  3.000
 7AN  C05  C02  C01  111.84  3.000
 7AN  C07  C03  C04  119.11  3.000
 7AN  C07  C03  C01  133.74  3.000
 7AN  C04  C03  C01  107.15  3.000
 7AN  C08  C04  C03  122.09  3.000
 7AN  C03  C04  N01  107.29  3.000
 7AN  C08  C04  N01  130.61  3.000
 7AN  H10  C05  H9   106.94  3.000
 7AN  H10  C05  C02  110.01  3.000
 7AN  H9   C05  C02  109.40  3.000
 7AN  H10  C05  N    109.34  3.000
 7AN  H9   C05  N    110.66  3.000
 7AN  C02  C05  N    110.43  3.000
 7AN  H11  C06  N01  120.50  3.000
 7AN  H11  C06  C01  129.29  3.000
 7AN  N01  C06  C01  110.22  3.000
 7AN  H12  C07  C09  120.44  3.000
 7AN  H12  C07  C03  120.58  3.000
 7AN  C09  C07  C03  118.98  3.000
 7AN  H13  C08  C04  121.38  3.000
 7AN  H13  C08  C10  121.13  3.000
 7AN  C04  C08  C10  117.49  3.000
 7AN  H14  C09  C07  119.78  3.000
 7AN  H14  C09  C10  119.24  3.000
 7AN  C07  C09  C10  120.99  3.000
 7AN  O    C11  C    121.83  3.000
 7AN  C    C11  N    115.67  3.000
 7AN  O    C11  N    122.50  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
 7AN  CONST_01  N01  C04  C08  C10   180.00   0.0  0
 7AN  CONST_02  C03  C04  C08  C10     0.00   0.0  0
 7AN  CONST_03  C03  C07  C09  C10     0.00   0.0  0
 7AN  CONST_04  C04  N01  C06  C01     0.00   0.0  0
 7AN  CONST_05  N01  C04  C03  C01     0.00   0.0  0
 7AN  CONST_06  C08  C04  C03  C01   180.00   0.0  0
 7AN  CONST_07  C09  C07  C03  C01   180.00   0.0  0
 7AN  CONST_08  C03  C01  C06  N01     0.00   0.0  0
 7AN  CONST_09  C07  C03  C04  N01   180.00   0.0  0
 7AN  CONST_10  C06  N01  C04  C03     0.00   0.0  0
 7AN  CONST_11  C09  C10  C08  C04     0.00   0.0  0
 7AN  CONST_12  C06  C01  C03  C04     0.00   0.0  0
 7AN  CONST_13  C09  C07  C03  C04     0.00   0.0  0
 7AN  CONST_14  C08  C04  N01  C06   180.00   0.0  0
 7AN  CONST_15  C07  C03  C01  C06   180.00   0.0  0
 7AN  CONST_16  C08  C04  C03  C07     0.00   0.0  0
 7AN  CONST_17  C08  C10  C09  C07     0.00   0.0  0
 7AN  CONST_18  C02  C01  C06  N01   180.00   0.0  0
 7AN  CONST_19  C04  C03  C01  C02   180.00   0.0  0
 7AN  CONST_20  C07  C03  C01  C02     0.00   0.0  0
 7AN  CONST_21  H12  C07  C09  C10   180.00   0.0  0
 7AN  CONST_22  H6   N01  C06  C01   180.00   0.0  0
 7AN  CONST_23  H13  C08  C04  N01     0.00   0.0  0
 7AN  CONST_24  H11  C06  C01  C03   180.00   0.0  0
 7AN  CONST_25  H14  C09  C07  C03   180.00   0.0  0
 7AN  CONST_26  H1   C10  C08  C04   180.00   0.0  0
 7AN  CONST_27  C05  N    C11  C     180.00   0.0  0
 7AN  CONST_28  C05  N    C11  O       0.00   0.0  0
 7AN  CONST_29  H2   N    C11  C       0.00   0.0  0
 7AN  Var_01    C05  C02  C01  C03    73.57  30.0  2
 7AN  Var_02    C01  C02  C05  N    -178.31  30.0  1
 7AN  Var_03    C11  N    C05  C02   168.80  30.0  3
 7AN  Var_04    H3   C    C11  N     115.52  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
 7AN  plan-1  C10  0.020
 7AN  plan-1  C01  0.020
 7AN  plan-1  N01  0.020
 7AN  plan-1  C02  0.020
 7AN  plan-1  C03  0.020
 7AN  plan-1  C04  0.020
 7AN  plan-1  C06  0.020
 7AN  plan-1  C07  0.020
 7AN  plan-1  C08  0.020
 7AN  plan-1  C09  0.020
 7AN  plan-1  H1   0.020
 7AN  plan-1  H6   0.020
 7AN  plan-1  H11  0.020
 7AN  plan-1  H12  0.020
 7AN  plan-1  H13  0.020
 7AN  plan-1  H14  0.020
 7AN  plan-2  N    0.020
 7AN  plan-2  C    0.020
 7AN  plan-2  O    0.020
 7AN  plan-2  C05  0.020
 7AN  plan-2  C11  0.020
 7AN  plan-2  H2   0.020

