# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 13:42:31 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)n1c2ccccc2c(CN)c1c3ccc(Cl)cc3Cl
#
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
 CJP  CJP  1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine  ligand  37  23  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CJP
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
 CJP  O23  O   OS    0  -0.629  -1.7111  -3.0997   0.6115
 CJP  S20  S   S     0   1.340  -0.8423  -2.3064  -0.2336
 CJP  O22  O   OS    0  -0.615   0.5921  -2.4444  -0.1137
 CJP  C21  C   CH3   0  -0.787  -1.3125  -2.5145  -1.9297
 CJP  N9   N   NR5   0  -0.786  -1.2160  -0.6882   0.0774
 CJP  C4   C   CR56  0   0.333  -2.5275  -0.2034   0.0383
 CJP  C5   C   CR16  0  -0.302  -3.7496  -0.8614   0.1419
 CJP  C6   C   CR16  0  -0.268  -4.8951  -0.0872   0.0678
 CJP  C1   C   CR16  0  -0.257  -4.8354   1.3004  -0.1025
 CJP  C8   C   CR5   0   0.294  -0.3400   0.3985  -0.1063
 CJP  C7   C   CR5   0   0.015  -1.0616   1.5425  -0.2142
 CJP  C16  C   CH2   0  -0.410  -0.5369   2.9342  -0.3334
 CJP  N17  N   NH2   0  -0.787  -0.9382   3.5192  -1.6050
 CJP  C3   C   CR56  0   0.097  -2.4510   1.1840  -0.1448
 CJP  C2   C   CR16  0  -0.353  -3.6181   1.9451  -0.2094
 CJP  C10  C   CR6   0   0.133   1.1237   0.2928  -0.0935
 CJP  C15  C   CR16  0  -0.314   1.8468   0.6104  -1.2379
 CJP  C14  C   CR16  0  -0.186   3.2326   0.5923  -1.2513
 CJP  C13  C   CR6   0  -0.059   3.9044   0.2487  -0.0912
 CJP  CL1  CL  CL    0  -0.110   5.6322   0.2128  -0.0816
 CJP  C12  C   CR16  0  -0.153   3.2205  -0.0655   1.0739
 CJP  C11  C   CR6   0  -0.087   1.8381  -0.0350   1.0571
 CJP  CL2  CL  CL    0  -0.112   0.9858  -0.4035   2.5115
 CJP  H1   H   HCH3  0   0.300  -2.3731  -2.3063  -2.0478
 CJP  H2   H   HCH3  0   0.302  -0.7194  -1.8431  -2.5464
 CJP  H3   H   HCH3  0   0.323  -1.1057  -3.5498  -2.1967
 CJP  H4   H   HCR6  0   0.278  -3.8275  -1.9284   0.2857
 CJP  H5   H   HCR6  0   0.262  -5.8586  -0.5725   0.1500
 CJP  H6   H   HCR6  0   0.258  -5.7534   1.8706  -0.1561
 CJP  H7   H   HCH2  0   0.243  -0.9723   3.5391   0.4666
 CJP  H8   H   HCH2  0   0.223   0.5466   2.9333  -0.1613
 CJP  H9   H   HNH2  0   0.355  -0.6488   4.4885  -1.6315
 CJP  H10  H   HNH2  0   0.341  -0.4437   3.0591  -2.3591
 CJP  H12  H   HCR6  0   0.253  -3.5645   3.0153  -0.3559
 CJP  H13  H   HCR6  0   0.273   1.3138   0.8732  -2.1424
 CJP  H14  H   HCR6  0   0.289   3.7732   0.8415  -2.1534
 CJP  H15  H   HCR6  0   0.304   3.7542  -0.3227   1.9781

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
 CJP  CL2  C11  single    1.726  0.020  1.726
 CJP  C12  C11  aromatic  1.383  0.020  1.383
 CJP  C12  C13  aromatic  1.387  0.020  1.387
 CJP  C11  C10  aromatic  1.393  0.020  1.393
 CJP  CL1  C13  single    1.728  0.020  1.728
 CJP  C21  S20  single    1.772  0.020  1.772
 CJP  O23  S20  double    1.449  0.020  1.449
 CJP  C13  C14  aromatic  1.384  0.020  1.384
 CJP  C10  C8   single    1.468  0.020  1.468
 CJP  C10  C15  aromatic  1.390  0.020  1.390
 CJP  S20  N9   single    1.690  0.020  1.690
 CJP  S20  O22  double    1.446  0.020  1.446
 CJP  C8   N9   aromatic  1.408  0.020  1.408
 CJP  C8   C7   aromatic  1.357  0.020  1.357
 CJP  N9   C4   aromatic  1.399  0.020  1.399
 CJP  C7   C16  single    1.492  0.020  1.492
 CJP  C7   C3   aromatic  1.437  0.020  1.437
 CJP  C16  N17  single    1.456  0.020  1.456
 CJP  C4   C3   aromatic  1.401  0.020  1.401
 CJP  C4   C5   aromatic  1.392  0.020  1.392
 CJP  C3   C2   aromatic  1.395  0.020  1.395
 CJP  C5   C6   aromatic  1.385  0.020  1.385
 CJP  C14  C15  aromatic  1.386  0.020  1.386
 CJP  C2   C1   aromatic  1.382  0.020  1.382
 CJP  C6   C1   aromatic  1.399  0.020  1.399
 CJP  C21  H1   single    0.970  0.020  1.090
 CJP  C21  H2   single    0.970  0.020  1.090
 CJP  C21  H3   single    0.970  0.020  1.090
 CJP  C5   H4   single    0.930  0.020  1.080
 CJP  C6   H5   single    0.930  0.020  1.080
 CJP  C1   H6   single    0.930  0.020  1.080
 CJP  C16  H7   single    0.970  0.020  1.090
 CJP  C16  H8   single    0.970  0.020  1.090
 CJP  N17  H9   single    0.890  0.020  1.040
 CJP  N17  H10  single    0.890  0.020  1.040
 CJP  C2   H12  single    0.930  0.020  1.080
 CJP  C15  H13  single    0.930  0.020  1.080
 CJP  C14  H14  single    0.930  0.020  1.080
 CJP  C12  H15  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
 CJP  N9   S20  C21  103.29  3.000
 CJP  N9   S20  O22  107.19  3.000
 CJP  C21  S20  O22  109.35  3.000
 CJP  O22  S20  O23  119.63  3.000
 CJP  N9   S20  O23  106.52  3.000
 CJP  C21  S20  O23  109.56  3.000
 CJP  H3   C21  H2   110.14  3.000
 CJP  H3   C21  H1   109.91  3.000
 CJP  H2   C21  H1   110.62  3.000
 CJP  H3   C21  S20  107.21  3.000
 CJP  H2   C21  S20  109.00  3.000
 CJP  H1   C21  S20  109.89  3.000
 CJP  C8   N9   C4   108.19  3.000
 CJP  C4   N9   S20  122.29  3.000
 CJP  C8   N9   S20  125.28  3.000
 CJP  C3   C4   C5   121.71  3.000
 CJP  C5   C4   N9   131.09  3.000
 CJP  C3   C4   N9   107.19  3.000
 CJP  H4   C5   C6   120.01  3.000
 CJP  H4   C5   C4   122.72  3.000
 CJP  C6   C5   C4   117.26  3.000
 CJP  H5   C6   C1   119.47  3.000
 CJP  H5   C6   C5   118.81  3.000
 CJP  C1   C6   C5   121.72  3.000
 CJP  H6   C1   C2   119.86  3.000
 CJP  H6   C1   C6   119.50  3.000
 CJP  C2   C1   C6   120.64  3.000
 CJP  C10  C8   C7   126.29  3.000
 CJP  C7   C8   N9   109.28  3.000
 CJP  C10  C8   N9   124.32  3.000
 CJP  C3   C7   C16  125.22  3.000
 CJP  C3   C7   C8   107.47  3.000
 CJP  C16  C7   C8   127.28  3.000
 CJP  H8   C16  H7   106.20  3.000
 CJP  H8   C16  N17  114.17  3.000
 CJP  H7   C16  N17  107.88  3.000
 CJP  H8   C16  C7   109.51  3.000
 CJP  H7   C16  C7   108.51  3.000
 CJP  N17  C16  C7   110.34  3.000
 CJP  H10  N17  H9   106.02  3.000
 CJP  H10  N17  C16  109.47  3.000
 CJP  H9   N17  C16  109.20  3.000
 CJP  C2   C3   C7   132.13  3.000
 CJP  C2   C3   C4   120.04  3.000
 CJP  C7   C3   C4   107.83  3.000
 CJP  H12  C2   C3   120.31  3.000
 CJP  H12  C2   C1   121.06  3.000
 CJP  C3   C2   C1   118.62  3.000
 CJP  C11  C10  C15  117.82  3.000
 CJP  C15  C10  C8   119.67  3.000
 CJP  C11  C10  C8   122.38  3.000
 CJP  H13  C15  C14  119.17  3.000
 CJP  H13  C15  C10  119.16  3.000
 CJP  C14  C15  C10  121.67  3.000
 CJP  H14  C14  C13  120.94  3.000
 CJP  H14  C14  C15  120.35  3.000
 CJP  C13  C14  C15  118.72  3.000
 CJP  C12  C13  CL1  118.92  3.000
 CJP  CL1  C13  C14  119.68  3.000
 CJP  C12  C13  C14  121.40  3.000
 CJP  H15  C12  C11  120.60  3.000
 CJP  H15  C12  C13  120.87  3.000
 CJP  C11  C12  C13  118.53  3.000
 CJP  CL2  C11  C12  118.61  3.000
 CJP  C12  C11  C10  121.85  3.000
 CJP  CL2  C11  C10  119.54  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
 CJP  CONST_03  C3   C7   C8   N9     0.00   0.0  0
 CJP  CONST_04  C7   C3   C4   N9     0.00   0.0  0
 CJP  CONST_05  C2   C3   C4   N9   180.00   0.0  0
 CJP  CONST_06  C6   C5   C4   N9   180.00   0.0  0
 CJP  CONST_07  C10  C8   N9   C4   180.00   0.0  0
 CJP  CONST_08  C7   C8   N9   C4     0.00   0.0  0
 CJP  CONST_09  C8   C7   C3   C4     0.00   0.0  0
 CJP  CONST_10  C1   C2   C3   C4     0.00   0.0  0
 CJP  CONST_11  C1   C6   C5   C4     0.00   0.0  0
 CJP  CONST_12  C8   N9   C4   C5   180.00   0.0  0
 CJP  CONST_13  C7   C3   C4   C5   180.00   0.0  0
 CJP  CONST_14  C2   C3   C4   C5     0.00   0.0  0
 CJP  CONST_15  C2   C1   C6   C5     0.00   0.0  0
 CJP  CONST_16  C3   C4   C5   C6     0.00   0.0  0
 CJP  CONST_17  C3   C2   C1   C6     0.00   0.0  0
 CJP  CONST_18  C7   C3   C2   C1   180.00   0.0  0
 CJP  CONST_19  C12  C11  C10  C8   180.00   0.0  0
 CJP  CONST_20  C14  C15  C10  C8   180.00   0.0  0
 CJP  CONST_21  C3   C4   N9   C8     0.00   0.0  0
 CJP  CONST_22  C2   C3   C7   C8   180.00   0.0  0
 CJP  CONST_25  C10  C8   C7   C3   180.00   0.0  0
 CJP  CONST_26  C13  C12  C11  C10    0.00   0.0  0
 CJP  CONST_27  C13  C14  C15  C10    0.00   0.0  0
 CJP  CONST_28  C12  C11  C10  C15    0.00   0.0  0
 CJP  CONST_29  C12  C13  C14  C15    0.00   0.0  0
 CJP  CONST_30  C11  C12  C13  C14    0.00   0.0  0
 CJP  CONST_31  C11  C10  C15  C14    0.00   0.0  0
 CJP  CONST_36  C16  C7   C8   N9   180.00   0.0  0
 CJP  CONST_37  C16  C7   C3   C4   180.00   0.0  0
 CJP  CONST_38  CL2  C11  C10  C8     0.00   0.0  0
 CJP  CONST_39  C10  C8   C7   C16    0.00   0.0  0
 CJP  CONST_40  C2   C3   C7   C16    0.00   0.0  0
 CJP  CONST_41  CL2  C11  C10  C15  180.00   0.0  0
 CJP  CONST_42  CL1  C13  C14  C15  180.00   0.0  0
 CJP  CONST_43  CL2  C11  C12  C13  180.00   0.0  0
 CJP  CONST_44  C11  C12  C13  CL1  180.00   0.0  0
 CJP  CONST_45  H4   C5   C4   N9     0.00   0.0  0
 CJP  CONST_46  H12  C2   C3   C4   180.00   0.0  0
 CJP  CONST_47  H5   C6   C5   C4   180.00   0.0  0
 CJP  CONST_48  H6   C1   C6   C5   180.00   0.0  0
 CJP  CONST_49  H13  C15  C10  C8     0.00   0.0  0
 CJP  CONST_50  H15  C12  C11  C10  180.00   0.0  0
 CJP  CONST_51  H14  C14  C15  C10  180.00   0.0  0
 CJP  Var_01    C8   N9   S20  O23  154.74  30.0  2
 CJP  Var_02    N17  C16  C7   C8   117.48  30.0  2
 CJP  Var_03    H1   C21  S20  N9   -60.02  30.0  3
 CJP  Var_04    H9   N17  C16  C7   174.75  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
 CJP  plan-1  C8   0.020
 CJP  plan-1  C10  0.020
 CJP  plan-1  C15  0.020
 CJP  plan-1  C14  0.020
 CJP  plan-1  C13  0.020
 CJP  plan-1  CL1  0.020
 CJP  plan-1  C12  0.020
 CJP  plan-1  C11  0.020
 CJP  plan-1  CL2  0.020
 CJP  plan-1  H13  0.020
 CJP  plan-1  H14  0.020
 CJP  plan-1  H15  0.020
 CJP  plan-2  S20  0.020
 CJP  plan-2  N9   0.020
 CJP  plan-2  C4   0.020
 CJP  plan-2  C5   0.020
 CJP  plan-2  C6   0.020
 CJP  plan-2  C1   0.020
 CJP  plan-2  C8   0.020
 CJP  plan-2  C7   0.020
 CJP  plan-2  C16  0.020
 CJP  plan-2  C3   0.020
 CJP  plan-2  C2   0.020
 CJP  plan-2  C10  0.020
 CJP  plan-2  H4   0.020
 CJP  plan-2  H5   0.020
 CJP  plan-2  H6   0.020
 CJP  plan-2  H12  0.020

