# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:11:57 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
#
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
 P9M  P9M  N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide  ligand  45  23  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P9M
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
 P9M  O3    O  OS    0  -0.658   2.2201  -2.5821   1.5402
 P9M  S     S  S     0   1.381   1.7529  -1.2177   1.3560
 P9M  O2    O  OS    0  -0.652   1.2637  -0.4745   2.5070
 P9M  N2    N  NC1   0  -0.751   3.0148  -0.3765   0.7429
 P9M  C13   C  CH1   0  -0.072   2.9110   1.0437   0.4207
 P9M  C17   C  CH2   0  -0.459   4.3187   1.6911   0.3650
 P9M  C16   C  CH2   0  -0.446   4.3768   2.4620  -0.9613
 P9M  C15   C  CH2   0  -0.447   2.9126   2.6895  -1.3315
 P9M  C14   C  CH2   0  -0.452   2.2543   1.3764  -0.9281
 P9M  C11   C  CR6   0  -0.238   0.4475  -1.2086   0.1403
 P9M  C9    C  CR6   0   0.145   0.5890  -1.8637  -1.0889
 P9M  C10   C  CH3   0  -0.756   1.8042  -2.6384  -1.5056
 P9M  C8    C  CR16  0  -0.283  -0.4822  -1.7632  -1.9728
 P9M  C7    C  CR16  0  -0.283  -1.6238  -1.0413  -1.6697
 P9M  C12   C  CR16  0  -0.316  -0.7001  -0.4968   0.4617
 P9M  C6    C  CR6   0   0.053  -1.7500  -0.3911  -0.4455
 P9M  C5    C  CR5   0  -0.180  -2.9388   0.3963  -0.1184
 P9M  C2    C  CR5   0   0.254  -4.3101   0.0218  -0.2426
 P9M  C1    C  CH3   0  -0.751  -4.8663  -1.2660  -0.7353
 P9M  C3    C  CR5   0   0.426  -2.9964   1.6587   0.3851
 P9M  C4    C  CH3   0  -0.762  -1.9573   2.6515   0.7393
 P9M  O1    O  O     0  -0.343  -4.2733   2.0049   0.5500
 P9M  N1    N  N     0  -0.179  -5.0894   0.9804   0.1618
 P9M  H2    H  HNC1  0   0.413   3.6109  -0.9239   0.1325
 P9M  H13   H  HCH1  0   0.270   2.3399   1.5080   1.2255
 P9M  H171  H  HCH2  0   0.247   4.4487   2.3612   1.2151
 P9M  H172  H  HCH2  0   0.246   5.1048   0.9382   0.4360
 P9M  H141  H  HCH2  0   0.229   2.4929   0.5989  -1.6612
 P9M  H142  H  HCH2  0   0.243   1.1671   1.4379  -0.8665
 P9M  H161  H  HCH2  0   0.238   4.9489   3.3867  -0.8819
 P9M  H162  H  HCH2  0   0.227   4.8554   1.8513  -1.7306
 P9M  H151  H  HCH2  0   0.225   2.4964   3.5138  -0.7453
 P9M  H152  H  HCH2  0   0.239   2.7662   2.9312  -2.3847
 P9M  H12   H  HCR6  0   0.284  -0.7876  -0.0243   1.4302
 P9M  H101  H  HCH3  0   0.270   2.0172  -3.4627  -0.8286
 P9M  H102  H  HCH3  0   0.265   1.6595  -3.0509  -2.5018
 P9M  H103  H  HCH3  0   0.242   2.6949  -2.0099  -1.5487
 P9M  H8    H  HCR6  0   0.268  -0.4117  -2.2562  -2.9341
 P9M  H7    H  HCR6  0   0.263  -2.4142  -0.9712  -2.4056
 P9M  H11C  H  HCH3  0   0.260  -4.3747  -2.1086  -0.2499
 P9M  H12C  H  HCH3  0   0.267  -5.9351  -1.3276  -0.5411
 P9M  H13C  H  HCH3  0   0.261  -4.7111  -1.3740  -1.8092
 P9M  H41C  H  HCH3  0   0.278  -2.2084   3.6385   0.3517
 P9M  H42C  H  HCH3  0   0.277  -1.8392   2.7364   1.8206
 P9M  H43C  H  HCH3  0   0.256  -0.9981   2.3550   0.3192

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
 P9M  O3   S     double    1.454  0.020  1.454
 P9M  S    O2    double    1.455  0.020  1.455
 P9M  S    N2    single    1.636  0.020  1.636
 P9M  S    C11   single    1.784  0.020  1.784
 P9M  N2   C13   single    1.460  0.020  1.460
 P9M  C13  C17   single    1.550  0.020  1.550
 P9M  C13  C14   single    1.537  0.020  1.537
 P9M  C17  C16   single    1.535  0.020  1.535
 P9M  C16  C15   single    1.527  0.020  1.527
 P9M  C15  C14   single    1.523  0.020  1.523
 P9M  C11  C9    aromatic  1.400  0.020  1.400
 P9M  C11  C12   aromatic  1.388  0.020  1.388
 P9M  C9   C10   single    1.500  0.020  1.500
 P9M  C9   C8    aromatic  1.392  0.020  1.392
 P9M  C8   C7    aromatic  1.384  0.020  1.384
 P9M  C7   C6    aromatic  1.392  0.020  1.392
 P9M  C12  C6    aromatic  1.392  0.020  1.392
 P9M  C6   C5    single    1.463  0.020  1.463
 P9M  C5   C2    aromatic  1.427  0.020  1.427
 P9M  C5   C3    aromatic  1.360  0.020  1.360
 P9M  C2   C1    single    1.487  0.020  1.487
 P9M  C2   N1    aromatic  1.300  0.020  1.300
 P9M  C3   C4    single    1.480  0.020  1.480
 P9M  C3   O1    aromatic  1.333  0.020  1.333
 P9M  O1   N1    aromatic  1.366  0.020  1.366
 P9M  N2   H2    single    0.890  0.020  1.040
 P9M  C13  H13   single    0.970  0.020  1.090
 P9M  C17  H171  single    0.970  0.020  1.090
 P9M  C17  H172  single    0.970  0.020  1.090
 P9M  C14  H141  single    0.970  0.020  1.090
 P9M  C14  H142  single    0.970  0.020  1.090
 P9M  C16  H161  single    0.970  0.020  1.090
 P9M  C16  H162  single    0.970  0.020  1.090
 P9M  C15  H151  single    0.970  0.020  1.090
 P9M  C15  H152  single    0.970  0.020  1.090
 P9M  C12  H12   single    0.930  0.020  1.080
 P9M  C10  H101  single    0.970  0.020  1.090
 P9M  C10  H102  single    0.970  0.020  1.090
 P9M  C10  H103  single    0.970  0.020  1.090
 P9M  C8   H8    single    0.930  0.020  1.080
 P9M  C7   H7    single    0.930  0.020  1.080
 P9M  C1   H11C  single    0.970  0.020  1.090
 P9M  C1   H12C  single    0.970  0.020  1.090
 P9M  C1   H13C  single    0.970  0.020  1.090
 P9M  C4   H41C  single    0.970  0.020  1.090
 P9M  C4   H42C  single    0.970  0.020  1.090
 P9M  C4   H43C  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
 P9M  C11   S    N2    107.84  3.000
 P9M  C11   S    O2    106.89  3.000
 P9M  N2    S    O2    107.05  3.000
 P9M  C11   S    O3    109.05  3.000
 P9M  N2    S    O3    106.39  3.000
 P9M  O2    S    O3    119.16  3.000
 P9M  H2    N2   C13   115.73  3.000
 P9M  H2    N2   S     113.68  3.000
 P9M  C13   N2   S     121.88  3.000
 P9M  H13   C13  C14   109.38  3.000
 P9M  H13   C13  C17   108.92  3.000
 P9M  C14   C13  C17   105.43  3.000
 P9M  H13   C13  N2    106.77  3.000
 P9M  C14   C13  N2    115.76  3.000
 P9M  C17   C13  N2    110.46  3.000
 P9M  H172  C17  H171  106.71  3.000
 P9M  H172  C17  C16   112.06  3.000
 P9M  H171  C17  C16   111.13  3.000
 P9M  H172  C17  C13   111.33  3.000
 P9M  H171  C17  C13   109.69  3.000
 P9M  C16   C17  C13   105.97  3.000
 P9M  H162  C16  H161  107.19  3.000
 P9M  H162  C16  C15   109.42  3.000
 P9M  H161  C16  C15   113.22  3.000
 P9M  H162  C16  C17   110.14  3.000
 P9M  H161  C16  C17   112.51  3.000
 P9M  C15   C16  C17   104.36  3.000
 P9M  H152  C15  H151  107.43  3.000
 P9M  H152  C15  C14   112.88  3.000
 P9M  H151  C15  C14   110.07  3.000
 P9M  H152  C15  C16   113.32  3.000
 P9M  H151  C15  C16   110.31  3.000
 P9M  C14   C15  C16   102.81  3.000
 P9M  H142  C14  H141  107.17  3.000
 P9M  H142  C14  C15   113.39  3.000
 P9M  H141  C14  C15   109.91  3.000
 P9M  H142  C14  C13   112.87  3.000
 P9M  H141  C14  C13   109.93  3.000
 P9M  C15   C14  C13   103.56  3.000
 P9M  C12   C11  C9    121.79  3.000
 P9M  C12   C11  S     116.73  3.000
 P9M  C9    C11  S     121.47  3.000
 P9M  C8    C9   C10   118.96  3.000
 P9M  C8    C9   C11   116.47  3.000
 P9M  C10   C9   C11   124.57  3.000
 P9M  H103  C10  H102  106.91  3.000
 P9M  H103  C10  H101  107.54  3.000
 P9M  H102  C10  H101  107.98  3.000
 P9M  H103  C10  C9    112.01  3.000
 P9M  H102  C10  C9    110.02  3.000
 P9M  H101  C10  C9    112.16  3.000
 P9M  H8    C8   C7    119.05  3.000
 P9M  H8    C8   C9    118.73  3.000
 P9M  C7    C8   C9    122.22  3.000
 P9M  H7    C7   C6    120.11  3.000
 P9M  H7    C7   C8    119.15  3.000
 P9M  C6    C7   C8    120.73  3.000
 P9M  H12   C12  C6    119.32  3.000
 P9M  H12   C12  C11   119.90  3.000
 P9M  C6    C12  C11   120.78  3.000
 P9M  C5    C6   C12   120.54  3.000
 P9M  C5    C6   C7    121.45  3.000
 P9M  C12   C6   C7    118.00  3.000
 P9M  C3    C5   C2    103.59  3.000
 P9M  C3    C5   C6    128.07  3.000
 P9M  C2    C5   C6    128.33  3.000
 P9M  N1    C2   C1    121.17  3.000
 P9M  N1    C2   C5    110.83  3.000
 P9M  C1    C2   C5    128.00  3.000
 P9M  H13C  C1   H12C  108.06  3.000
 P9M  H13C  C1   H11C  107.33  3.000
 P9M  H12C  C1   H11C  108.66  3.000
 P9M  H13C  C1   C2    111.03  3.000
 P9M  H12C  C1   C2    110.94  3.000
 P9M  H11C  C1   C2    110.70  3.000
 P9M  O1    C3   C4    117.94  3.000
 P9M  O1    C3   C5    109.11  3.000
 P9M  C4    C3   C5    132.94  3.000
 P9M  H43C  C4   H42C  107.96  3.000
 P9M  H43C  C4   H41C  108.22  3.000
 P9M  H42C  C4   H41C  107.88  3.000
 P9M  H43C  C4   C3    110.09  3.000
 P9M  H42C  C4   C3    111.43  3.000
 P9M  H41C  C4   C3    111.14  3.000
 P9M  N1    O1   C3    110.01  3.000
 P9M  O1    N1   C2    106.46  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
 P9M  CONST_01  C7    C8   C9   C11    0.00   0.0  0
 P9M  CONST_02  C7    C6   C12  C11    0.00   0.0  0
 P9M  CONST_03  C5    C6   C12  C11  180.00   0.0  0
 P9M  CONST_04  C6    C12  C11  C9     0.00   0.0  0
 P9M  CONST_05  C6    C7   C8   C9     0.00   0.0  0
 P9M  CONST_06  C12   C11  C9   C8     0.00   0.0  0
 P9M  CONST_07  C12   C6   C7   C8     0.00   0.0  0
 P9M  CONST_08  C5    C6   C7   C8   180.00   0.0  0
 P9M  CONST_13  N1    C2   C5   C6   180.00   0.0  0
 P9M  CONST_14  O1    C3   C5   C6   180.00   0.0  0
 P9M  CONST_15  O1    N1   C2   C5     0.00   0.0  0
 P9M  CONST_16  N1    O1   C3   C5     0.00   0.0  0
 P9M  CONST_17  O1    C3   C5   C2     0.00   0.0  0
 P9M  CONST_18  C3    O1   N1   C2     0.00   0.0  0
 P9M  CONST_19  N1    C2   C5   C3     0.00   0.0  0
 P9M  CONST_20  C8    C9   C11  S    180.00   0.0  0
 P9M  CONST_21  C6    C12  C11  S    180.00   0.0  0
 P9M  CONST_22  C12   C11  C9   C10  180.00   0.0  0
 P9M  CONST_23  C7    C8   C9   C10  180.00   0.0  0
 P9M  CONST_24  C1    C2   C5   C6     0.00   0.0  0
 P9M  CONST_25  C4    C3   C5   C6     0.00   0.0  0
 P9M  CONST_26  C4    C3   C5   C2   180.00   0.0  0
 P9M  CONST_27  C3    C5   C2   C1   180.00   0.0  0
 P9M  CONST_28  O1    N1   C2   C1   180.00   0.0  0
 P9M  CONST_29  N1    O1   C3   C4   180.00   0.0  0
 P9M  CONST_30  H8    C8   C9   C11  180.00   0.0  0
 P9M  CONST_31  H12   C12  C11  C9   180.00   0.0  0
 P9M  CONST_32  H7    C7   C8   C9   180.00   0.0  0
 P9M  Var_01    C15   C16  C17  C13   21.31  30.0  1
 P9M  Var_02    C16   C15  C14  C13   41.80  30.0  1
 P9M  Var_03    C14   C15  C16  C17  -39.11  30.0  1
 P9M  Var_04    C9    C11  S    O3   -48.83  30.0  2
 P9M  Var_05    C11   S    N2   C13   62.82  30.0  1
 P9M  Var_06    H101  C10  C9   C11   59.59  30.0  2
 P9M  Var_07    H11C  C1   C2   C5    48.65  30.0  2
 P9M  Var_08    H41C  C4   C3   C5   133.85  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 P9M  chir_01  C13  N2  C17  C14  negativ

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
 P9M  plan-1  C6   0.020
 P9M  plan-1  C5   0.020
 P9M  plan-1  C2   0.020
 P9M  plan-1  C1   0.020
 P9M  plan-1  C3   0.020
 P9M  plan-1  C4   0.020
 P9M  plan-1  O1   0.020
 P9M  plan-1  N1   0.020
 P9M  plan-2  S    0.020
 P9M  plan-2  C11  0.020
 P9M  plan-2  C9   0.020
 P9M  plan-2  C10  0.020
 P9M  plan-2  C8   0.020
 P9M  plan-2  C7   0.020
 P9M  plan-2  C12  0.020
 P9M  plan-2  C6   0.020
 P9M  plan-2  C5   0.020
 P9M  plan-2  H12  0.020
 P9M  plan-2  H8   0.020
 P9M  plan-2  H7   0.020

