# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 21:52:57 2021
#   Inital geometry file: a 100 line input string
#   Ligand name: 4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)OCc1[nH]nnc1CC[S](=O)(=O)c2ccccc2
#
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
 NL5  NL5  4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole  ligand  40  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NL5
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
 NL5  C13   C  CR6   0  -0.180   2.3463  -20.5864   -6.0375
 NL5  C15   C  CR16  0  -0.243   4.6351  -20.5065   -5.3533
 NL5  C17   C  CR16  0  -0.236   3.6700  -18.6756   -6.5862
 NL5  C01   C  CH3   0  -0.674  -2.0965  -20.8958  -11.9344
 NL5  C02   C  CH1   0   0.044  -1.3029  -19.7712  -11.2976
 NL5  C03   C  CH3   0  -0.684  -1.2739  -18.5330  -12.1823
 NL5  C06   C  CR5   0   0.310   1.9468  -20.2992   -9.7496
 NL5  C07   C  CR5   0   0.121   2.0425  -21.5215   -9.1296
 NL5  C08   C  CH2   0  -0.523   0.9538  -22.4347   -8.6856
 NL5  C09   C  CH2   0  -0.610   1.0251  -22.8205   -7.2171
 NL5  C14   C  CR16  0  -0.233   3.4224  -21.1755   -5.3866
 NL5  C16   C  CR16  0  -0.235   4.7589  -19.2601   -5.9544
 NL5  C18   C  CR16  0  -0.239   2.4517  -19.3368   -6.6288
 NL5  N19   N  N     0  -0.310   3.3522  -21.7946   -8.9454
 NL5  N20   N  N     0  -0.085   4.0606  -20.8200   -9.4025
 NL5  N21   N  NR15  0  -0.470   3.2286  -19.9254   -9.8934
 NL5  O04   O  O2    0  -0.487   0.0023  -20.2770  -11.0506
 NL5  O11   O  OS    0  -0.662  -0.2188  -20.5485   -6.6192
 NL5  O12   O  OS    0  -0.671   0.5846  -22.0359   -4.7513
 NL5  S10   S  S     0   1.228   0.7966  -21.4507   -6.0757
 NL5  H151  H  HCR6  0   0.272   5.4817  -20.9565   -4.8527
 NL5  H171  H  HCR6  0   0.270   3.7670  -17.7019   -7.0467
 NL5  H012  H  HCH3  0   0.236  -2.1340  -21.7718  -11.2861
 NL5  H011  H  HCH3  0   0.229  -3.1201  -20.5723  -12.1219
 NL5  H013  H  HCH3  0   0.225  -1.6579  -21.1899  -12.8898
 NL5  H021  H  HCH1  0   0.204  -1.7681  -19.5064  -10.3361
 NL5  H032  H  HCH3  0   0.237  -0.7211  -17.7098  -11.7275
 NL5  H033  H  HCH3  0   0.225  -0.8202  -18.7583  -13.1495
 NL5  H031  H  HCH3  0   0.235  -2.2891  -18.1777  -12.3616
 NL5  H051  H  HCH2  0   0.241   1.1092  -18.5577  -10.6379
 NL5  H052  H  HCH2  0   0.227   0.1869  -19.2145   -9.2889
 NL5  H082  H  HCH2  0   0.274  -0.0158  -21.9923   -8.9088
 NL5  H081  H  HCH2  0   0.289   0.9958  -23.3671   -9.2542
 NL5  H091  H  HCH2  0   0.322   0.2202  -23.5146   -6.9654
 NL5  H092  H  HCH2  0   0.305   1.9722  -23.2947   -6.9575
 NL5  H141  H  HCR6  0   0.282   3.3269  -22.1436   -4.9118
 NL5  H161  H  HCR6  0   0.270   5.7079  -18.7409   -5.9278
 NL5  H181  H  HCR6  0   0.287   1.6012  -18.8806   -7.1155
 NL5  H211  H  HNR5  0   0.431   3.5892  -19.0748  -10.3018
 NL5  C05   C  CH2   0  -0.222   0.7721  -19.4943  -10.1765

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
 NL5  C01  C02   single    1.517  0.020  1.517
 NL5  C03  C02   single    1.522  0.020  1.522
 NL5  C02  O04   single    1.421  0.020  1.421
 NL5  O04  C05   single    1.403  0.020  1.403
 NL5  N21  N20   aromatic  1.317  0.020  1.317
 NL5  N21  C06   aromatic  1.343  0.020  1.343
 NL5  N20  N19   aromatic  1.289  0.020  1.289
 NL5  C05  C06   single    1.487  0.020  1.487
 NL5  C06  C07   aromatic  1.374  0.020  1.374
 NL5  N19  C07   aromatic  1.350  0.020  1.350
 NL5  C07  C08   single    1.489  0.020  1.489
 NL5  C08  C09   single    1.520  0.020  1.520
 NL5  C09  S10   single    1.798  0.020  1.798
 NL5  C17  C18   aromatic  1.387  0.020  1.387
 NL5  C17  C16   aromatic  1.388  0.020  1.388
 NL5  C18  C13   aromatic  1.386  0.020  1.386
 NL5  O11  S10   double    1.463  0.020  1.463
 NL5  C16  C15   aromatic  1.389  0.020  1.389
 NL5  C13  S10   single    1.775  0.020  1.775
 NL5  C13  C14   aromatic  1.389  0.020  1.389
 NL5  S10  O12   double    1.463  0.020  1.463
 NL5  C15  C14   aromatic  1.385  0.020  1.385
 NL5  C15  H151  single    0.930  0.020  1.080
 NL5  C17  H171  single    0.930  0.020  1.080
 NL5  C01  H012  single    0.970  0.020  1.090
 NL5  C01  H011  single    0.970  0.020  1.090
 NL5  C01  H013  single    0.970  0.020  1.090
 NL5  C02  H021  single    0.970  0.020  1.090
 NL5  C03  H032  single    0.970  0.020  1.090
 NL5  C03  H033  single    0.970  0.020  1.090
 NL5  C03  H031  single    0.970  0.020  1.090
 NL5  C05  H051  single    0.970  0.020  1.090
 NL5  C05  H052  single    0.970  0.020  1.090
 NL5  C08  H082  single    0.970  0.020  1.090
 NL5  C08  H081  single    0.970  0.020  1.090
 NL5  C09  H091  single    0.970  0.020  1.090
 NL5  C09  H092  single    0.970  0.020  1.090
 NL5  C14  H141  single    0.930  0.020  1.080
 NL5  C16  H161  single    0.930  0.020  1.080
 NL5  C18  H181  single    0.930  0.020  1.080
 NL5  N21  H211  single    0.860  0.020  1.020

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
 NL5  S10   C13  C18   119.74  3.000
 NL5  S10   C13  C14   118.69  3.000
 NL5  C18   C13  C14   121.55  3.000
 NL5  H151  C15  C16   120.25  3.000
 NL5  H151  C15  C14   119.70  3.000
 NL5  C16   C15  C14   120.05  3.000
 NL5  H171  C17  C18   119.67  3.000
 NL5  H171  C17  C16   120.17  3.000
 NL5  C18   C17  C16   120.16  3.000
 NL5  H013  C01  H011  107.86  3.000
 NL5  H013  C01  H012  108.53  3.000
 NL5  H011  C01  H012  107.97  3.000
 NL5  H013  C01  C02   110.92  3.000
 NL5  H011  C01  C02   110.10  3.000
 NL5  H012  C01  C02   111.35  3.000
 NL5  H021  C02  O04   108.78  3.000
 NL5  H021  C02  C03   108.67  3.000
 NL5  O04   C02  C03   111.90  3.000
 NL5  H021  C02  C01   108.91  3.000
 NL5  O04   C02  C01   106.83  3.000
 NL5  C03   C02  C01   111.67  3.000
 NL5  H031  C03  H033  107.96  3.000
 NL5  H031  C03  H032  107.12  3.000
 NL5  H033  C03  H032  108.33  3.000
 NL5  H031  C03  C02   110.05  3.000
 NL5  H033  C03  C02   110.79  3.000
 NL5  H032  C03  C02   112.41  3.000
 NL5  N21   C06  C07   103.27  3.000
 NL5  C07   C06  C05   131.78  3.000
 NL5  N21   C06  C05   124.94  3.000
 NL5  N19   C07  C08   122.99  3.000
 NL5  C08   C07  C06   129.00  3.000
 NL5  N19   C07  C06   108.00  3.000
 NL5  H081  C08  H082  105.92  3.000
 NL5  H081  C08  C09   106.52  3.000
 NL5  H082  C08  C09   110.05  3.000
 NL5  H081  C08  C07   109.88  3.000
 NL5  H082  C08  C07   109.93  3.000
 NL5  C09   C08  C07   114.17  3.000
 NL5  H092  C09  H091  107.98  3.000
 NL5  H092  C09  S10   106.90  3.000
 NL5  H091  C09  S10   104.14  3.000
 NL5  H092  C09  C08   112.40  3.000
 NL5  H091  C09  C08   110.45  3.000
 NL5  S10   C09  C08   114.46  3.000
 NL5  H141  C14  C15   119.91  3.000
 NL5  H141  C14  C13   121.10  3.000
 NL5  C15   C14  C13   118.99  3.000
 NL5  H161  C16  C17   119.82  3.000
 NL5  H161  C16  C15   119.86  3.000
 NL5  C17   C16  C15   120.32  3.000
 NL5  H181  C18  C17   120.26  3.000
 NL5  H181  C18  C13   120.84  3.000
 NL5  C17   C18  C13   118.91  3.000
 NL5  N20   N19  C07   109.37  3.000
 NL5  N21   N20  N19   107.39  3.000
 NL5  H211  N21  N20   119.82  3.000
 NL5  H211  N21  C06   128.20  3.000
 NL5  N20   N21  C06   111.97  3.000
 NL5  C05   O04  C02   114.42  3.000
 NL5  O12   S10  O11   118.83  3.000
 NL5  O12   S10  C09   106.76  3.000
 NL5  O11   S10  C09   108.80  3.000
 NL5  O12   S10  C13   107.56  3.000
 NL5  O11   S10  C13   108.28  3.000
 NL5  C09   S10  C13   105.89  3.000
 NL5  H052  C05  H051  106.62  3.000
 NL5  H052  C05  O04   110.66  3.000
 NL5  H051  C05  O04   112.50  3.000
 NL5  H052  C05  C06   109.06  3.000
 NL5  H051  C05  C06   109.88  3.000
 NL5  O04   C05  C06   108.08  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
 NL5  CONST_01  C16   C17  C18  C13     0.00   0.0  0
 NL5  CONST_02  C16   C15  C14  C13     0.00   0.0  0
 NL5  CONST_03  C18   C17  C16  C15     0.00   0.0  0
 NL5  CONST_04  C18   C13  C14  C15     0.00   0.0  0
 NL5  CONST_05  C14   C13  C18  C17     0.00   0.0  0
 NL5  CONST_06  C14   C15  C16  C17     0.00   0.0  0
 NL5  CONST_07  N19   N20  N21  C06     0.00   0.0  0
 NL5  CONST_08  N20   N19  C07  C06     0.00   0.0  0
 NL5  CONST_09  N20   N21  C06  C07     0.00   0.0  0
 NL5  CONST_10  N21   N20  N19  C07     0.00   0.0  0
 NL5  CONST_11  N21   C06  C07  N19     0.00   0.0  0
 NL5  CONST_12  S10   C13  C14  C15   180.00   0.0  0
 NL5  CONST_13  S10   C13  C18  C17   180.00   0.0  0
 NL5  CONST_14  N20   N21  C06  C05   180.00   0.0  0
 NL5  CONST_15  N19   C07  C06  C05   180.00   0.0  0
 NL5  CONST_16  N21   C06  C07  C08   180.00   0.0  0
 NL5  CONST_17  N20   N19  C07  C08   180.00   0.0  0
 NL5  CONST_18  H171  C17  C18  C13   180.00   0.0  0
 NL5  CONST_19  H151  C15  C14  C13   180.00   0.0  0
 NL5  CONST_20  H211  N21  C06  C07   180.00   0.0  0
 NL5  CONST_21  H181  C18  C13  C14   180.00   0.0  0
 NL5  CONST_22  H161  C16  C15  C14   180.00   0.0  0
 NL5  CONST_23  H141  C14  C15  C16   180.00   0.0  0
 NL5  Var_01    C09   C08  C07  C06  -125.06  30.0  2
 NL5  Var_02    O04   C05  C06  C07   -57.23  30.0  1
 NL5  Var_03    C18   C13  S10  C09   108.90  30.0  2
 NL5  Var_04    C08   C09  S10  C13   -78.46  30.0  1
 NL5  Var_05    C06   C05  O04  C02   166.00  30.0  3
 NL5  Var_06    S10   C09  C08  C07    64.72  30.0  3
 NL5  Var_07    H032  C03  C02  C01   178.96  30.0  3
 NL5  Var_08    H012  C01  C02  C03  -178.64  30.0  3
 NL5  Var_09    H021  C02  O04  C05   -47.75  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
 NL5  plan-1  C06   0.020
 NL5  plan-1  C07   0.020
 NL5  plan-1  C08   0.020
 NL5  plan-1  N19   0.020
 NL5  plan-1  N20   0.020
 NL5  plan-1  N21   0.020
 NL5  plan-1  H211  0.020
 NL5  plan-1  C05   0.020
 NL5  plan-2  C13   0.020
 NL5  plan-2  C15   0.020
 NL5  plan-2  C17   0.020
 NL5  plan-2  C14   0.020
 NL5  plan-2  C16   0.020
 NL5  plan-2  C18   0.020
 NL5  plan-2  S10   0.020
 NL5  plan-2  H151  0.020
 NL5  plan-2  H171  0.020
 NL5  plan-2  H141  0.020
 NL5  plan-2  H161  0.020
 NL5  plan-2  H181  0.020

