# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:46:58 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1[nH]c2ccccc2c1c3nn(cc3Cn4ccnc4)c5ccccc5
#
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
 EW2  EW2  2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole  ligand  43  27  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EW2
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
 EW2  C10   C   CH2   0  -0.443   0.5109   2.1213   1.3235
 EW2  C13   C   CR15  0  -0.220   2.6776   2.9406  -1.4240
 EW2  C15   C   CR15  0   0.106   0.6708   3.3469  -0.8482
 EW2  C17   C   CR5   0   0.031   1.0447  -0.6951  -0.0733
 EW2  C21   C   CR56  0   0.043   2.1717  -0.9794   0.7650
 EW2  C22   C   CR56  0   0.364   3.2343  -1.3626  -0.0788
 EW2  C24   C   CR16  0  -0.379   2.3772  -0.9447   2.1479
 EW2  C26   C   CR16  0  -0.280   4.6652  -1.6636   1.7849
 EW2  C02   C   CR6   0   0.376  -3.6916  -0.4171   0.5140
 EW2  C03   C   CR16  0  -0.315  -4.6154   0.0653   1.4343
 EW2  C04   C   CR16  0  -0.249  -5.9475  -0.3057   1.3254
 EW2  C05   C   CR16  0  -0.260  -6.3595  -1.1664   0.3175
 EW2  C06   C   CR16  0  -0.247  -5.4263  -1.6526  -0.5891
 EW2  C07   C   CR16  0  -0.296  -4.0941  -1.2793  -0.5004
 EW2  C08   C   CR15  0   0.015  -1.8472   1.1185   1.1278
 EW2  C09   C   CR5   0  -0.184  -0.4868   1.0680   0.9796
 EW2  C12   C   CR15  0  -0.086   2.4974   2.3326  -0.2154
 EW2  C16   C   CR5   0   0.254  -0.2490  -0.1705   0.3376
 EW2  C18   C   CR5   0   0.199   1.4766  -0.9157  -1.3497
 EW2  C23   C   CR16  0  -0.305   4.4879  -1.7124   0.4152
 EW2  C25   C   CR16  0  -0.265   3.6211  -1.2838   2.6432
 EW2  N01   N   NR5   0  -0.414  -2.3408  -0.0271   0.6032
 EW2  N11   N   NR5   0  -0.390   1.2089   2.6081   0.1450
 EW2  N14   N   N     0  -0.457   1.5289   3.5733  -1.8094
 EW2  N19   N   NR15  0  -0.700   2.7750  -1.3153  -1.3669
 EW2  N27   N   N     0  -0.284  -1.3786  -0.8135   0.1188
 EW2  CL2   CL  CL    0  -0.086   0.6223  -0.6943  -2.8015
 EW2  H102  H   HCH2  0   0.294   0.0193   2.9588   1.8187
 EW2  H101  H   HCH2  0   0.283   1.2679   1.7469   2.0119
 EW2  H131  H   HCR5  0   0.246   3.5700   2.9550  -2.0309
 EW2  H151  H   HCR5  0   0.276  -0.3510   3.6958  -0.8143
 EW2  H241  H   HCR6  0   0.246   1.5740  -0.6672   2.8198
 EW2  H261  H   HCR6  0   0.254   5.6273  -1.9279   2.2039
 EW2  H031  H   HCR6  0   0.279  -4.3058   0.7132   2.2440
 EW2  H041  H   HCR6  0   0.266  -6.6621   0.0734   2.0439
 EW2  H051  H   HCR6  0   0.262  -7.3981  -1.4587   0.2408
 EW2  H061  H   HCR6  0   0.265  -5.7359  -2.3220  -1.3809
 EW2  H071  H   HCR6  0   0.275  -3.3738  -1.6504  -1.2158
 EW2  H081  H   HCR5  0   0.307  -2.4806   1.8905   1.5346
 EW2  H121  H   HCR5  0   0.284   3.1536   1.7443   0.4034
 EW2  H231  H   HCR6  0   0.266   5.2921  -2.0092  -0.2456
 EW2  H251  H   HCR6  0   0.252   3.7956  -1.2617   3.7113
 EW2  H191  H   HNR5  0   0.420   3.3048  -1.5368  -2.1946

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
 EW2  N19  C22   aromatic  1.368  0.020  1.368
 EW2  N19  C18   aromatic  1.359  0.020  1.359
 EW2  C23  C22   aromatic  1.392  0.020  1.392
 EW2  C23  C26   aromatic  1.382  0.020  1.382
 EW2  CL2  C18   single    1.699  0.020  1.699
 EW2  C22  C21   aromatic  1.410  0.020  1.410
 EW2  C18  C17   aromatic  1.365  0.020  1.365
 EW2  C26  C25   aromatic  1.404  0.020  1.404
 EW2  C21  C17   aromatic  1.433  0.020  1.433
 EW2  C21  C24   aromatic  1.399  0.020  1.399
 EW2  C17  C16   single    1.455  0.020  1.455
 EW2  C25  C24   aromatic  1.381  0.020  1.381
 EW2  C13  C12   aromatic  1.365  0.020  1.365
 EW2  C13  N14   aromatic  1.367  0.020  1.367
 EW2  N27  C16   aromatic  1.318  0.020  1.318
 EW2  N27  N01   aromatic  1.334  0.020  1.334
 EW2  C16  C09   aromatic  1.415  0.020  1.415
 EW2  C12  N11   aromatic  1.366  0.020  1.366
 EW2  N14  C15   aromatic  1.308  0.020  1.308
 EW2  C15  N11   aromatic  1.350  0.020  1.350
 EW2  N11  C10   single    1.454  0.020  1.454
 EW2  N01  C02   single    1.409  0.020  1.409
 EW2  N01  C08   aromatic  1.353  0.020  1.353
 EW2  C09  C10   single    1.491  0.020  1.491
 EW2  C09  C08   aromatic  1.369  0.020  1.369
 EW2  C02  C07   aromatic  1.391  0.020  1.391
 EW2  C02  C03   aromatic  1.390  0.020  1.390
 EW2  C07  C06   aromatic  1.386  0.020  1.386
 EW2  C06  C05   aromatic  1.389  0.020  1.389
 EW2  C03  C04   aromatic  1.387  0.020  1.387
 EW2  C04  C05   aromatic  1.388  0.020  1.388
 EW2  C10  H102  single    0.970  0.020  1.090
 EW2  C10  H101  single    0.970  0.020  1.090
 EW2  C13  H131  single    0.930  0.020  1.080
 EW2  C15  H151  single    0.930  0.020  1.080
 EW2  C24  H241  single    0.930  0.020  1.080
 EW2  C26  H261  single    0.930  0.020  1.080
 EW2  C03  H031  single    0.930  0.020  1.080
 EW2  C04  H041  single    0.930  0.020  1.080
 EW2  C05  H051  single    0.930  0.020  1.080
 EW2  C06  H061  single    0.930  0.020  1.080
 EW2  C07  H071  single    0.930  0.020  1.080
 EW2  C08  H081  single    0.930  0.020  1.080
 EW2  C12  H121  single    0.930  0.020  1.080
 EW2  C23  H231  single    0.930  0.020  1.080
 EW2  C25  H251  single    0.930  0.020  1.080
 EW2  N19  H191  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
 EW2  H101  C10  H102  106.88  3.000
 EW2  H101  C10  N11   107.08  3.000
 EW2  H102  C10  N11   109.11  3.000
 EW2  H101  C10  C09   111.59  3.000
 EW2  H102  C10  C09   110.23  3.000
 EW2  N11   C10  C09   111.77  3.000
 EW2  H131  C13  N14   122.01  3.000
 EW2  H131  C13  C12   127.81  3.000
 EW2  N14   C13  C12   110.18  3.000
 EW2  H151  C15  N14   125.99  3.000
 EW2  H151  C15  N11   122.06  3.000
 EW2  N14   C15  N11   111.95  3.000
 EW2  C18   C17  C16   127.11  3.000
 EW2  C16   C17  C21   127.26  3.000
 EW2  C18   C17  C21   105.43  3.000
 EW2  C24   C21  C22   119.19  3.000
 EW2  C24   C21  C17   133.56  3.000
 EW2  C22   C21  C17   107.25  3.000
 EW2  N19   C22  C23   130.17  3.000
 EW2  C23   C22  C21   122.32  3.000
 EW2  N19   C22  C21   107.51  3.000
 EW2  H241  C24  C25   120.54  3.000
 EW2  H241  C24  C21   120.71  3.000
 EW2  C25   C24  C21   118.75  3.000
 EW2  H261  C26  C25   119.38  3.000
 EW2  H261  C26  C23   119.29  3.000
 EW2  C25   C26  C23   121.34  3.000
 EW2  N01   C02  C07   119.68  3.000
 EW2  C07   C02  C03   120.37  3.000
 EW2  N01   C02  C03   119.94  3.000
 EW2  H031  C03  C04   119.57  3.000
 EW2  H031  C03  C02   120.86  3.000
 EW2  C04   C03  C02   119.56  3.000
 EW2  H041  C04  C05   120.23  3.000
 EW2  H041  C04  C03   119.24  3.000
 EW2  C05   C04  C03   120.52  3.000
 EW2  H051  C05  C06   120.29  3.000
 EW2  H051  C05  C04   120.26  3.000
 EW2  C06   C05  C04   119.45  3.000
 EW2  H061  C06  C07   119.23  3.000
 EW2  H061  C06  C05   120.13  3.000
 EW2  C07   C06  C05   120.64  3.000
 EW2  H071  C07  C06   120.37  3.000
 EW2  H071  C07  C02   120.18  3.000
 EW2  C06   C07  C02   119.45  3.000
 EW2  H081  C08  N01   122.56  3.000
 EW2  H081  C08  C09   130.60  3.000
 EW2  N01   C08  C09   106.81  3.000
 EW2  C16   C09  C08   104.38  3.000
 EW2  C08   C09  C10   127.86  3.000
 EW2  C16   C09  C10   127.62  3.000
 EW2  H121  C12  N11   122.23  3.000
 EW2  H121  C12  C13   132.21  3.000
 EW2  N11   C12  C13   105.56  3.000
 EW2  N27   C16  C09   110.99  3.000
 EW2  C09   C16  C17   126.37  3.000
 EW2  N27   C16  C17   122.62  3.000
 EW2  CL2   C18  N19   120.53  3.000
 EW2  CL2   C18  C17   128.22  3.000
 EW2  N19   C18  C17   111.20  3.000
 EW2  H231  C23  C26   121.29  3.000
 EW2  H231  C23  C22   121.42  3.000
 EW2  C26   C23  C22   117.28  3.000
 EW2  H251  C25  C26   119.27  3.000
 EW2  H251  C25  C24   119.61  3.000
 EW2  C26   C25  C24   121.12  3.000
 EW2  N27   N01  C08   112.14  3.000
 EW2  C08   N01  C02   127.49  3.000
 EW2  N27   N01  C02   120.37  3.000
 EW2  C12   N11  C15   106.99  3.000
 EW2  C15   N11  C10   126.05  3.000
 EW2  C12   N11  C10   126.82  3.000
 EW2  C15   N14  C13   105.30  3.000
 EW2  H191  N19  C18   125.29  3.000
 EW2  H191  N19  C22   126.11  3.000
 EW2  C18   N19  C22   108.61  3.000
 EW2  N01   N27  C16   105.69  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
 EW2  CONST_01  C15   N11  C12  C13     0.00   0.0  0
 EW2  CONST_02  N11   C15  N14  C13     0.00   0.0  0
 EW2  CONST_03  C12   C13  N14  C15     0.00   0.0  0
 EW2  CONST_04  C22   N19  C18  C17     0.00   0.0  0
 EW2  CONST_05  N19   C22  C21  C17     0.00   0.0  0
 EW2  CONST_06  C23   C22  C21  C17   180.00   0.0  0
 EW2  CONST_07  C25   C24  C21  C17   180.00   0.0  0
 EW2  CONST_08  N01   N27  C16  C17   180.00   0.0  0
 EW2  CONST_09  C08   C09  C16  C17   180.00   0.0  0
 EW2  CONST_10  C18   N19  C22  C21     0.00   0.0  0
 EW2  CONST_11  C26   C23  C22  C21     0.00   0.0  0
 EW2  CONST_12  N19   C18  C17  C21     0.00   0.0  0
 EW2  CONST_15  C26   C25  C24  C21     0.00   0.0  0
 EW2  CONST_16  C25   C26  C23  C22     0.00   0.0  0
 EW2  CONST_17  C18   C17  C21  C22     0.00   0.0  0
 EW2  CONST_18  C16   C17  C21  C22   180.00   0.0  0
 EW2  CONST_19  C25   C24  C21  C22     0.00   0.0  0
 EW2  CONST_20  N19   C22  C21  C24   180.00   0.0  0
 EW2  CONST_21  C23   C22  C21  C24     0.00   0.0  0
 EW2  CONST_22  C18   C17  C21  C24   180.00   0.0  0
 EW2  CONST_23  C16   C17  C21  C24     0.00   0.0  0
 EW2  CONST_24  C23   C26  C25  C24     0.00   0.0  0
 EW2  CONST_25  N19   C22  C23  C26   180.00   0.0  0
 EW2  CONST_26  C16   N27  N01  C02   180.00   0.0  0
 EW2  CONST_27  C09   C08  N01  C02   180.00   0.0  0
 EW2  CONST_28  C05   C06  C07  C02     0.00   0.0  0
 EW2  CONST_29  C05   C04  C03  C02     0.00   0.0  0
 EW2  CONST_32  C06   C07  C02  C03     0.00   0.0  0
 EW2  CONST_33  C06   C05  C04  C03     0.00   0.0  0
 EW2  CONST_34  N01   C02  C03  C04   180.00   0.0  0
 EW2  CONST_35  C07   C02  C03  C04     0.00   0.0  0
 EW2  CONST_36  C07   C06  C05  C04     0.00   0.0  0
 EW2  CONST_37  N01   C02  C07  C06   180.00   0.0  0
 EW2  CONST_40  C16   N27  N01  C08     0.00   0.0  0
 EW2  CONST_41  N27   C16  C09  C08     0.00   0.0  0
 EW2  CONST_43  N01   N27  C16  C09     0.00   0.0  0
 EW2  CONST_44  N27   N01  C08  C09     0.00   0.0  0
 EW2  CONST_45  N14   C15  N11  C12     0.00   0.0  0
 EW2  CONST_46  N19   C18  C17  C16   180.00   0.0  0
 EW2  CONST_47  N01   C08  C09  C16     0.00   0.0  0
 EW2  CONST_48  C23   C22  N19  C18   180.00   0.0  0
 EW2  CONST_50  N14   C13  C12  N11     0.00   0.0  0
 EW2  CONST_51  C13   C12  N11  C10   180.00   0.0  0
 EW2  CONST_52  N14   C15  N11  C10   180.00   0.0  0
 EW2  CONST_53  C17   C16  C09  C10     0.00   0.0  0
 EW2  CONST_54  N27   C16  C09  C10   180.00   0.0  0
 EW2  CONST_55  N01   C08  C09  C10   180.00   0.0  0
 EW2  CONST_56  CL2   C18  C17  C21   180.00   0.0  0
 EW2  CONST_57  CL2   C18  N19  C22   180.00   0.0  0
 EW2  CONST_58  CL2   C18  C17  C16     0.00   0.0  0
 EW2  CONST_59  H151  C15  N14  C13   180.00   0.0  0
 EW2  CONST_60  H131  C13  N14  C15   180.00   0.0  0
 EW2  CONST_61  H121  C12  N11  C15   180.00   0.0  0
 EW2  CONST_62  H191  N19  C18  C17   180.00   0.0  0
 EW2  CONST_63  H241  C24  C21  C17     0.00   0.0  0
 EW2  CONST_64  H231  C23  C22  C21   180.00   0.0  0
 EW2  CONST_65  H251  C25  C24  C21   180.00   0.0  0
 EW2  CONST_66  H261  C26  C23  C22   180.00   0.0  0
 EW2  CONST_67  H081  C08  N01  C02     0.00   0.0  0
 EW2  CONST_68  H061  C06  C07  C02   180.00   0.0  0
 EW2  CONST_69  H041  C04  C03  C02   180.00   0.0  0
 EW2  CONST_70  H071  C07  C02  C03   180.00   0.0  0
 EW2  CONST_71  H051  C05  C04  C03   180.00   0.0  0
 EW2  CONST_72  H031  C03  C04  C05   180.00   0.0  0
 EW2  Var_01    C09   C10  N11  C15    69.08  30.0  2
 EW2  Var_02    N11   C10  C09  C08  -116.30  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
 EW2  plan-1  C10   0.020
 EW2  plan-1  C13   0.020
 EW2  plan-1  C15   0.020
 EW2  plan-1  C12   0.020
 EW2  plan-1  N11   0.020
 EW2  plan-1  N14   0.020
 EW2  plan-1  H131  0.020
 EW2  plan-1  H151  0.020
 EW2  plan-1  H121  0.020
 EW2  plan-2  C10   0.020
 EW2  plan-2  C17   0.020
 EW2  plan-2  C02   0.020
 EW2  plan-2  C08   0.020
 EW2  plan-2  C09   0.020
 EW2  plan-2  C16   0.020
 EW2  plan-2  N01   0.020
 EW2  plan-2  N27   0.020
 EW2  plan-2  H081  0.020
 EW2  plan-3  C02   0.020
 EW2  plan-3  C03   0.020
 EW2  plan-3  C04   0.020
 EW2  plan-3  C05   0.020
 EW2  plan-3  C06   0.020
 EW2  plan-3  C07   0.020
 EW2  plan-3  N01   0.020
 EW2  plan-3  H031  0.020
 EW2  plan-3  H041  0.020
 EW2  plan-3  H051  0.020
 EW2  plan-3  H061  0.020
 EW2  plan-3  H071  0.020
 EW2  plan-4  C17   0.020
 EW2  plan-4  C21   0.020
 EW2  plan-4  C22   0.020
 EW2  plan-4  C24   0.020
 EW2  plan-4  C26   0.020
 EW2  plan-4  C16   0.020
 EW2  plan-4  C18   0.020
 EW2  plan-4  C23   0.020
 EW2  plan-4  C25   0.020
 EW2  plan-4  N19   0.020
 EW2  plan-4  CL2   0.020
 EW2  plan-4  H241  0.020
 EW2  plan-4  H261  0.020
 EW2  plan-4  H231  0.020
 EW2  plan-4  H251  0.020
 EW2  plan-4  H191  0.020

