# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:35:55 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
#
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
 94U  94U  N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide  ligand  40  22  .  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_94U
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
 94U  C10   C  CR5   0   0.206   2.5786  -0.2966  -0.1976
 94U  C13   C  CR55  0  -0.215   4.7851  -0.2052  -0.4485
 94U  C20   C  CH3   0  -0.656  -6.2848  -1.7849   1.5728
 94U  C21   C  CH2   0  -0.336  -6.1523   1.1323  -0.0441
 94U  C22   C  CH3   0  -0.657  -6.4058   1.5889  -1.4755
 94U  C01   C  CR6   0   0.400  -3.9670   0.0097   0.0779
 94U  C02   C  CR16  0  -0.356  -3.2790   1.2207  -0.1276
 94U  C03   C  CR16  0  -0.310  -1.8967   1.2747  -0.1160
 94U  C04   C  CR6   0   0.316  -1.1267   0.1400   0.1125
 94U  C05   C  CR16  0  -0.278  -1.7890  -1.0623   0.3375
 94U  C06   C  CR16  0  -0.360  -3.1707  -1.1275   0.3157
 94U  N07   N  NH1   0  -0.761   0.2768   0.2598   0.1556
 94U  C08   C  C     0   0.511   1.1558  -0.6249  -0.3751
 94U  O09   O  O     0  -0.471   0.8241  -1.6382  -0.9712
 94U  N11   N  NR15  0  -0.716   3.0698   0.6144   0.7094
 94U  C12   C  CR55  0   0.510   4.4133   0.6628   0.5660
 94U  C14   C  CR15  0  -0.400   3.6214  -0.8260  -0.9341
 94U  S15   S  S2    0   0.196   6.4936  -0.1205  -0.6157
 94U  C16   C  CR15  0  -0.219   6.5209   1.0438   0.6794
 94U  N17   N  N     0  -0.371   5.3804   1.3604   1.2040
 94U  C19   C  CH2   0  -0.337  -6.0320  -1.3235   0.1428
 94U  H202  H  HCH3  0   0.228  -6.8246  -2.7328   1.5761
 94U  H201  H  HCH3  0   0.227  -5.3517  -1.9292   2.1183
 94U  H203  H  HCH3  0   0.227  -6.8854  -1.0567   2.1196
 94U  H211  H  HCH2  0   0.241  -5.7062   1.9409   0.5395
 94U  H212  H  HCH2  0   0.254  -7.1067   0.9187   0.4415
 94U  H221  H  HCH3  0   0.227  -5.4798   1.8629  -1.9818
 94U  H223  H  HCH3  0   0.227  -6.8853   0.8007  -2.0573
 94U  H222  H  HCH3  0   0.229  -7.0617   2.4602  -1.4866
 94U  H021  H  HCR6  0   0.262  -3.8169   2.1374  -0.3242
 94U  H031  H  HCR6  0   0.262  -1.4119   2.2274  -0.2963
 94U  H051  H  HCR6  0   0.261  -1.2358  -1.9653   0.5533
 94U  H061  H  HCR6  0   0.262  -3.6259  -2.0876   0.5149
 94U  H071  H  HNH1  0   0.405   0.6223   1.1667   0.4281
 94U  H111  H  HNR5  0   0.421   2.5560   1.0604   1.4531
 94U  H141  H  HCR5  0   0.274   3.5285  -1.5466  -1.7293
 94U  H161  H  HCR5  0   0.304   7.4642   1.4638   0.9992
 94U  H192  H  HCH2  0   0.242  -5.4860  -2.0897  -0.4119
 94U  H191  H  HCH2  0   0.254  -6.9855  -1.2148  -0.3779
 94U  N18   N  NT    0  -0.501  -5.3337  -0.0584   0.0522

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
 94U  C16  S15   aromatic  1.742  0.020  1.742
 94U  C16  N17   aromatic  1.295  0.020  1.295
 94U  S15  C13   aromatic  1.719  0.020  1.719
 94U  N17  C12   aromatic  1.352  0.020  1.352
 94U  C13  C12   aromatic  1.386  0.020  1.386
 94U  C13  C14   aromatic  1.406  0.020  1.406
 94U  C12  N11   aromatic  1.352  0.020  1.352
 94U  C14  C10   aromatic  1.382  0.020  1.382
 94U  N11  C10   aromatic  1.376  0.020  1.376
 94U  C10  C08   single    1.471  0.020  1.471
 94U  C08  N07   single    1.355  0.020  1.355
 94U  C08  O09   double    1.222  0.020  1.222
 94U  N07  C04   single    1.409  0.020  1.409
 94U  C04  C03   aromatic  1.390  0.020  1.390
 94U  C04  C05   aromatic  1.391  0.020  1.391
 94U  C03  C02   aromatic  1.383  0.020  1.383
 94U  C05  C06   aromatic  1.383  0.020  1.383
 94U  C02  C01   aromatic  1.408  0.020  1.408
 94U  C06  C01   aromatic  1.408  0.020  1.408
 94U  C01  N18   single    1.369  0.020  1.369
 94U  N18  C19   single    1.448  0.020  1.448
 94U  N18  C21   single    1.448  0.020  1.448
 94U  C19  C20   single    1.524  0.020  1.524
 94U  C22  C21   single    1.524  0.020  1.524
 94U  C20  H202  single    0.970  0.020  1.090
 94U  C20  H201  single    0.970  0.020  1.090
 94U  C20  H203  single    0.970  0.020  1.090
 94U  C21  H211  single    0.970  0.020  1.090
 94U  C21  H212  single    0.970  0.020  1.090
 94U  C22  H221  single    0.970  0.020  1.090
 94U  C22  H223  single    0.970  0.020  1.090
 94U  C22  H222  single    0.970  0.020  1.090
 94U  C02  H021  single    0.930  0.020  1.080
 94U  C03  H031  single    0.930  0.020  1.080
 94U  C05  H051  single    0.930  0.020  1.080
 94U  C06  H061  single    0.930  0.020  1.080
 94U  N07  H071  single    0.860  0.020  1.020
 94U  N11  H111  single    0.860  0.020  1.020
 94U  C14  H141  single    0.930  0.020  1.080
 94U  C16  H161  single    0.930  0.020  1.080
 94U  C19  H192  single    0.970  0.020  1.090
 94U  C19  H191  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
 94U  C14   C10  N11   109.60  3.000
 94U  N11   C10  C08   124.93  3.000
 94U  C14   C10  C08   125.45  3.000
 94U  S15   C13  C14   144.21  3.000
 94U  C14   C13  C12   107.91  3.000
 94U  S15   C13  C12   107.88  3.000
 94U  H203  C20  H201  107.98  3.000
 94U  H203  C20  H202  107.83  3.000
 94U  H201  C20  H202  107.87  3.000
 94U  H203  C20  C19   111.08  3.000
 94U  H201  C20  C19   111.56  3.000
 94U  H202  C20  C19   110.37  3.000
 94U  H212  C21  H211  105.32  3.000
 94U  H212  C21  N18   107.68  3.000
 94U  H211  C21  N18   110.01  3.000
 94U  H212  C21  C22   109.33  3.000
 94U  H211  C21  C22   110.36  3.000
 94U  N18   C21  C22   113.76  3.000
 94U  H222  C22  H223  107.91  3.000
 94U  H222  C22  H221  107.77  3.000
 94U  H223  C22  H221  107.89  3.000
 94U  H222  C22  C21   110.43  3.000
 94U  H223  C22  C21   110.96  3.000
 94U  H221  C22  C21   111.73  3.000
 94U  N18   C01  C06   121.84  3.000
 94U  N18   C01  C02   121.88  3.000
 94U  C06   C01  C02   116.29  3.000
 94U  H021  C02  C03   117.75  3.000
 94U  H021  C02  C01   120.85  3.000
 94U  C03   C02  C01   121.38  3.000
 94U  H031  C03  C04   119.80  3.000
 94U  H031  C03  C02   118.67  3.000
 94U  C04   C03  C02   121.53  3.000
 94U  N07   C04  C05   122.87  3.000
 94U  C05   C04  C03   117.93  3.000
 94U  N07   C04  C03   119.16  3.000
 94U  H051  C05  C06   118.36  3.000
 94U  H051  C05  C04   120.72  3.000
 94U  C06   C05  C04   120.91  3.000
 94U  H061  C06  C05   117.35  3.000
 94U  H061  C06  C01   120.67  3.000
 94U  C05   C06  C01   121.96  3.000
 94U  H071  N07  C08   118.09  3.000
 94U  H071  N07  C04   115.21  3.000
 94U  C08   N07  C04   125.34  3.000
 94U  O09   C08  N07   123.81  3.000
 94U  O09   C08  C10   120.45  3.000
 94U  N07   C08  C10   115.74  3.000
 94U  H111  N11  C12   124.68  3.000
 94U  H111  N11  C10   126.67  3.000
 94U  C12   N11  C10   107.97  3.000
 94U  N17   C12  N11   132.77  3.000
 94U  N11   C12  C13   108.77  3.000
 94U  N17   C12  C13   118.46  3.000
 94U  H141  C14  C13   128.46  3.000
 94U  H141  C14  C10   125.78  3.000
 94U  C13   C14  C10   105.74  3.000
 94U  C16   S15  C13    88.63  3.000
 94U  H161  C16  N17   123.63  3.000
 94U  H161  C16  S15   119.56  3.000
 94U  N17   C16  S15   116.81  3.000
 94U  C16   N17  C12   108.22  3.000
 94U  H191  C19  H192  105.32  3.000
 94U  H191  C19  N18   107.72  3.000
 94U  H192  C19  N18   109.88  3.000
 94U  H191  C19  C20   109.44  3.000
 94U  H192  C19  C20   110.32  3.000
 94U  N18   C19  C20   113.79  3.000
 94U  C19   N18  C01   121.60  3.000
 94U  C19   N18  C21   116.74  3.000
 94U  C01   N18  C21   121.65  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
 94U  CONST_01  S15   C13  C14  C10   180.00   0.0  0
 94U  CONST_02  C12   C13  C14  C10     0.00   0.0  0
 94U  CONST_03  N17   C12  N11  C10   180.00   0.0  0
 94U  CONST_04  C13   C12  N11  C10     0.00   0.0  0
 94U  CONST_05  N17   C16  S15  C13     0.00   0.0  0
 94U  CONST_06  C16   N17  C12  C13     0.00   0.0  0
 94U  CONST_07  N11   C10  C14  C13     0.00   0.0  0
 94U  CONST_08  C04   C03  C02  C01     0.00   0.0  0
 94U  CONST_09  C04   C05  C06  C01     0.00   0.0  0
 94U  CONST_10  C05   C04  C03  C02     0.00   0.0  0
 94U  CONST_11  C05   C06  C01  C02     0.00   0.0  0
 94U  CONST_12  C06   C05  C04  C03     0.00   0.0  0
 94U  CONST_13  C06   C01  C02  C03     0.00   0.0  0
 94U  CONST_14  C16   N17  C12  N11   180.00   0.0  0
 94U  CONST_15  S15   C13  C12  N11   180.00   0.0  0
 94U  CONST_16  C14   C13  C12  N11     0.00   0.0  0
 94U  CONST_17  S15   C16  N17  C12     0.00   0.0  0
 94U  CONST_18  C16   S15  C13  C12     0.00   0.0  0
 94U  CONST_19  C14   C10  N11  C12     0.00   0.0  0
 94U  CONST_20  C16   S15  C13  C14   180.00   0.0  0
 94U  CONST_21  N17   C12  C13  C14   180.00   0.0  0
 94U  CONST_22  N17   C12  C13  S15     0.00   0.0  0
 94U  CONST_23  C08   C10  C14  C13   180.00   0.0  0
 94U  CONST_24  N07   C04  C03  C02   180.00   0.0  0
 94U  CONST_25  N18   C01  C02  C03   180.00   0.0  0
 94U  CONST_26  N18   C01  C06  C05   180.00   0.0  0
 94U  CONST_27  N07   C04  C05  C06   180.00   0.0  0
 94U  CONST_28  C12   N11  C10  C08   180.00   0.0  0
 94U  CONST_29  H161  C16  S15  C13   180.00   0.0  0
 94U  CONST_30  H111  N11  C12  C13   180.00   0.0  0
 94U  CONST_31  H031  C03  C02  C01   180.00   0.0  0
 94U  CONST_32  H051  C05  C06  C01   180.00   0.0  0
 94U  CONST_33  H061  C06  C01  C02   180.00   0.0  0
 94U  CONST_34  H021  C02  C03  C04   180.00   0.0  0
 94U  CONST_35  H141  C14  C10  N11   180.00   0.0  0
 94U  CONST_36  C04   N07  C08  C10   180.00   0.0  0
 94U  CONST_37  C02   C01  N18  C21     0.00   0.0  0
 94U  CONST_38  C06   C01  N18  C21   180.00   0.0  0
 94U  CONST_39  C19   N18  C01  C02   180.00   0.0  0
 94U  CONST_42  C19   N18  C01  C06     0.00   0.0  0
 94U  CONST_44  O09   C08  N07  C04     0.00   0.0  0
 94U  Var_01    C14   C10  C08  N07  -161.57  30.0  2
 94U  Var_02    C01   N18  C19  C20    86.46  30.0  2
 94U  Var_03    H202  C20  C19  N18   179.19  30.0  3
 94U  Var_04    H221  C22  C21  N18   -62.57  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
 94U  plan-1  C01   0.020
 94U  plan-1  C02   0.020
 94U  plan-1  C03   0.020
 94U  plan-1  C04   0.020
 94U  plan-1  C05   0.020
 94U  plan-1  C06   0.020
 94U  plan-1  N07   0.020
 94U  plan-1  H021  0.020
 94U  plan-1  H031  0.020
 94U  plan-1  H051  0.020
 94U  plan-1  H061  0.020
 94U  plan-1  N18   0.020
 94U  plan-2  C10   0.020
 94U  plan-2  C13   0.020
 94U  plan-2  C08   0.020
 94U  plan-2  N11   0.020
 94U  plan-2  C12   0.020
 94U  plan-2  C14   0.020
 94U  plan-2  S15   0.020
 94U  plan-2  C16   0.020
 94U  plan-2  N17   0.020
 94U  plan-2  H111  0.020
 94U  plan-2  H141  0.020
 94U  plan-2  H161  0.020
 94U  plan-3  C10   0.020
 94U  plan-3  C04   0.020
 94U  plan-3  N07   0.020
 94U  plan-3  C08   0.020
 94U  plan-3  O09   0.020
 94U  plan-3  H071  0.020
 94U  plan-4  C21   0.020
 94U  plan-4  C01   0.020
 94U  plan-4  C19   0.020
 94U  plan-4  N18   0.020

