# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:36:26 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4ccc(CO)cc4
#
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
 437  437  1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea  ligand  57  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_437
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
 437  C1    C  CR16  0  -0.321   6.3333  -0.4330  -0.2967
 437  C2    C  CR16  0  -0.265   5.6105  -1.4792  -0.7978
 437  C3    C  CR16  0  -0.292   4.2208  -1.3644  -0.9860
 437  C4    C  CR66  0   0.097   5.6887   0.7735   0.0595
 437  C5    C  CR66  0   0.075   4.2805   0.8885  -0.0927
 437  C6    C  CR6   0   0.309   3.5627  -0.2113  -0.6431
 437  N7    N  NH1   0  -0.794   2.1789  -0.0808  -0.8519
 437  C8    C  C     0   0.711   1.2546  -0.9626  -0.3733
 437  O9    O  O     0  -0.487   1.5286  -1.9494   0.2804
 437  N10   N  NH1   0  -0.794  -0.0343  -0.6203  -0.7021
 437  C11   C  CR5   0   0.635  -1.1315  -1.3725  -0.3279
 437  C12   C  CR15  0  -0.536  -1.3379  -2.7269  -0.2469
 437  C13   C  CR5   0   0.353  -2.6933  -2.8604   0.1271
 437  C14   C  CT    0  -0.189  -3.4423  -4.1431   0.3753
 437  C15   C  CH3   0  -0.635  -2.7342  -4.9170   1.4942
 437  C16   C  CH3   0  -0.637  -4.8866  -3.8631   0.7884
 437  C17   C  CH3   0  -0.634  -3.4348  -4.9869  -0.9052
 437  N18   N  N     0  -0.316  -3.2661  -1.6827   0.2528
 437  N19   N  NR5   0  -0.443  -2.3082  -0.7772  -0.0034
 437  C20   C  CR6   0   0.294  -2.6092   0.5997   0.0600
 437  C21   C  CR16  0  -0.262  -3.7550   1.0777  -0.5687
 437  C22   C  CR16  0  -0.274  -1.7894   1.4681   0.7670
 437  C23   C  CR16  0  -0.301  -2.1122   2.8174   0.8261
 437  C24   C  CR6   0   0.081  -3.2570   3.3102   0.2137
 437  C25   C  CH2   0  -0.219  -3.6215   4.7646   0.3046
 437  C26   C  CR16  0  -0.279  -4.0731   2.4213  -0.4855
 437  O27   O  OH1   0  -0.667  -3.7289   5.2912  -0.9999
 437  C28   C  CR16  0  -0.303   3.6495   2.0889   0.3138
 437  C29   C  CR16  0  -0.251   4.3815   3.1278   0.8220
 437  C30   C  CR16  0  -0.256   5.7808   3.0218   0.9518
 437  C31   C  CR16  0  -0.310   6.4163   1.8687   0.5828
 437  H1    H  HCR6  0   0.257   7.4053  -0.5162  -0.1672
 437  H2    H  HCR6  0   0.262   6.1037  -2.4016  -1.0742
 437  H3    H  HCR6  0   0.268   3.6761  -2.1894  -1.4234
 437  HN7   H  HNH1  0   0.410   1.8614   0.7589  -1.3114
 437  H12   H  HCR5  0   0.267  -0.6200  -3.5052  -0.4393
 437  H15   H  HCH3  0   0.229  -2.6856  -4.3295   2.4128
 437  H15A  H  HCH3  0   0.229  -3.2689  -5.8428   1.7159
 437  H15B  H  HCH3  0   0.228  -1.7140  -5.1843   1.2138
 437  H16   H  HCH3  0   0.226  -5.4308  -3.3200   0.0152
 437  H16A  H  HCH3  0   0.226  -5.4072  -4.8058   0.9646
 437  H16B  H  HCH3  0   0.226  -4.9357  -3.2758   1.7058
 437  H17   H  HCH3  0   0.228  -2.4195  -5.2324  -1.2210
 437  H17A  H  HCH3  0   0.228  -3.9652  -5.9277  -0.7424
 437  H17B  H  HCH3  0   0.229  -3.9245  -4.4622  -1.7272
 437  H21   H  HCR6  0   0.270  -4.3935   0.3974  -1.1163
 437  H22   H  HCR6  0   0.278  -0.9121   1.1034   1.2843
 437  H23   H  HCR6  0   0.262  -1.4646   3.4879   1.3775
 437  H25   H  HCH2  0   0.218  -4.5691   4.8604   0.8491
 437  H25A  H  HCH2  0   0.213  -2.8634   5.2920   0.8966
 437  H26   H  HCR6  0   0.260  -4.9724   2.7792  -0.9711
 437  HO27  H  HOH1  0   0.458  -4.1464   6.1554  -0.9365
 437  H28   H  HCR6  0   0.243   2.5749   2.1903   0.2363
 437  H29   H  HCR6  0   0.262   3.8824   4.0359   1.1336
 437  H30   H  HCR6  0   0.260   6.3467   3.8531   1.3513
 437  H31   H  HCR6  0   0.258   7.4903   1.7773   0.6902
 437  H261  H  HNH1  0   0.419  -0.2045   0.2018  -1.2635

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
 437  C1   C2    aromatic  1.367  0.020  1.367
 437  C1   C4    aromatic  1.414  0.020  1.414
 437  C1   H1    single    0.930  0.020  1.080
 437  C2   C3    aromatic  1.407  0.020  1.407
 437  C2   H2    single    0.930  0.020  1.080
 437  C3   C6    aromatic  1.371  0.020  1.371
 437  C3   H3    single    0.930  0.020  1.080
 437  C4   C5    aromatic  1.421  0.020  1.421
 437  C4   C31   aromatic  1.415  0.020  1.415
 437  C5   C6    aromatic  1.424  0.020  1.424
 437  C5   C28   aromatic  1.416  0.020  1.416
 437  C6   N7    single    1.406  0.020  1.406
 437  N7   C8    single    1.364  0.020  1.364
 437  N7   HN7   single    0.860  0.020  1.020
 437  C8   O9    double    1.215  0.020  1.215
 437  C8   N10   single    1.373  0.020  1.373
 437  N10  C11   single    1.382  0.020  1.382
 437  C11  C12   aromatic  1.372  0.020  1.372
 437  C11  N19   aromatic  1.358  0.020  1.358
 437  C12  C13   aromatic  1.412  0.020  1.412
 437  C12  H12   single    0.930  0.020  1.080
 437  C13  C14   single    1.506  0.020  1.506
 437  C13  N18   aromatic  1.316  0.020  1.316
 437  C14  C15   single    1.534  0.020  1.534
 437  C14  C16   single    1.528  0.020  1.528
 437  C14  C17   single    1.534  0.020  1.534
 437  C15  H15   single    0.970  0.020  1.090
 437  C15  H15A  single    0.970  0.020  1.090
 437  C15  H15B  single    0.970  0.020  1.090
 437  C16  H16   single    0.970  0.020  1.090
 437  C16  H16A  single    0.970  0.020  1.090
 437  C16  H16B  single    0.970  0.020  1.090
 437  C17  H17   single    0.970  0.020  1.090
 437  C17  H17A  single    0.970  0.020  1.090
 437  C17  H17B  single    0.970  0.020  1.090
 437  N18  N19   aromatic  1.343  0.020  1.343
 437  N19  C20   single    1.411  0.020  1.411
 437  C20  C21   aromatic  1.392  0.020  1.392
 437  C20  C22   aromatic  1.388  0.020  1.388
 437  C21  C26   aromatic  1.383  0.020  1.383
 437  C21  H21   single    0.930  0.020  1.080
 437  C22  C23   aromatic  1.389  0.020  1.389
 437  C22  H22   single    0.930  0.020  1.080
 437  C23  C24   aromatic  1.389  0.020  1.389
 437  C23  H23   single    0.930  0.020  1.080
 437  C24  C25   single    1.502  0.020  1.502
 437  C24  C26   aromatic  1.395  0.020  1.395
 437  C25  O27   single    1.411  0.020  1.411
 437  C25  H25   single    0.970  0.020  1.090
 437  C25  H25A  single    0.970  0.020  1.090
 437  C26  H26   single    0.930  0.020  1.080
 437  O27  HO27  single    0.850  0.020  0.980
 437  C28  C29   aromatic  1.369  0.020  1.369
 437  C28  H28   single    0.930  0.020  1.080
 437  C29  C30   aromatic  1.409  0.020  1.409
 437  C29  H29   single    0.930  0.020  1.080
 437  C30  C31   aromatic  1.367  0.020  1.367
 437  C30  H30   single    0.930  0.020  1.080
 437  C31  H31   single    0.930  0.020  1.080
 437  N10  H261  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
 437  H1    C1   C4    119.13  3.000
 437  H1    C1   C2    120.56  3.000
 437  C4    C1   C2    120.30  3.000
 437  H2    C2   C3    119.06  3.000
 437  H2    C2   C1    120.34  3.000
 437  C3    C2   C1    120.59  3.000
 437  H3    C3   C6    120.07  3.000
 437  H3    C3   C2    119.30  3.000
 437  C6    C3   C2    120.61  3.000
 437  C31   C4   C5    119.11  3.000
 437  C31   C4   C1    121.29  3.000
 437  C5    C4   C1    119.60  3.000
 437  C28   C5   C6    122.76  3.000
 437  C28   C5   C4    118.65  3.000
 437  C6    C5   C4    118.58  3.000
 437  N7    C6   C5    118.82  3.000
 437  N7    C6   C3    120.90  3.000
 437  C5    C6   C3    120.28  3.000
 437  HN7   N7   C8    119.00  3.000
 437  HN7   N7   C6    117.06  3.000
 437  C8    N7   C6    123.71  3.000
 437  N10   C8   O9    122.88  3.000
 437  N10   C8   N7    113.00  3.000
 437  O9    C8   N7    124.12  3.000
 437  H261  N10  C11   117.37  3.000
 437  H261  N10  C8    119.61  3.000
 437  C11   N10  C8    123.00  3.000
 437  N19   C11  C12   106.75  3.000
 437  N19   C11  N10   120.94  3.000
 437  C12   C11  N10   132.26  3.000
 437  H12   C12  C13   128.25  3.000
 437  H12   C12  C11   127.08  3.000
 437  C13   C12  C11   104.67  3.000
 437  N18   C13  C14   122.01  3.000
 437  N18   C13  C12   111.01  3.000
 437  C14   C13  C12   126.97  3.000
 437  C17   C14  C16   109.34  3.000
 437  C17   C14  C15   109.23  3.000
 437  C16   C14  C15   109.37  3.000
 437  C17   C14  C13   109.18  3.000
 437  C16   C14  C13   111.01  3.000
 437  C15   C14  C13   108.69  3.000
 437  H15B  C15  H15A  107.59  3.000
 437  H15B  C15  H15   107.84  3.000
 437  H15A  C15  H15   107.90  3.000
 437  H15B  C15  C14   111.58  3.000
 437  H15A  C15  C14   110.48  3.000
 437  H15   C15  C14   111.28  3.000
 437  H16B  C16  H16A  107.93  3.000
 437  H16B  C16  H16   107.81  3.000
 437  H16A  C16  H16   107.86  3.000
 437  H16B  C16  C14   111.63  3.000
 437  H16A  C16  C14   109.65  3.000
 437  H16   C16  C14   111.80  3.000
 437  H17B  C17  H17A  107.97  3.000
 437  H17B  C17  H17   107.92  3.000
 437  H17A  C17  H17   107.53  3.000
 437  H17B  C17  C14   111.24  3.000
 437  H17A  C17  C14   110.31  3.000
 437  H17   C17  C14   111.71  3.000
 437  N19   N18  C13   105.95  3.000
 437  C20   N19  N18   119.83  3.000
 437  C20   N19  C11   128.56  3.000
 437  N18   N19  C11   111.60  3.000
 437  C22   C20  C21   120.10  3.000
 437  C22   C20  N19   120.50  3.000
 437  C21   C20  N19   119.38  3.000
 437  H21   C21  C26   120.37  3.000
 437  H21   C21  C20   119.91  3.000
 437  C26   C21  C20   119.72  3.000
 437  H22   C22  C23   119.72  3.000
 437  H22   C22  C20   120.78  3.000
 437  C23   C22  C20   119.50  3.000
 437  H23   C23  C24   119.84  3.000
 437  H23   C23  C22   118.97  3.000
 437  C24   C23  C22   121.18  3.000
 437  C26   C24  C25   120.36  3.000
 437  C26   C24  C23   118.51  3.000
 437  C25   C24  C23   121.13  3.000
 437  H25A  C25  H25   106.68  3.000
 437  H25A  C25  O27   111.85  3.000
 437  H25   C25  O27   111.14  3.000
 437  H25A  C25  C24   109.30  3.000
 437  H25   C25  C24   108.91  3.000
 437  O27   C25  C24   108.90  3.000
 437  H26   C26  C24   120.01  3.000
 437  H26   C26  C21   119.02  3.000
 437  C24   C26  C21   120.98  3.000
 437  HO27  O27  C25   107.90  3.000
 437  H28   C28  C29   119.11  3.000
 437  H28   C28  C5    120.10  3.000
 437  C29   C28  C5    120.78  3.000
 437  H29   C29  C30   119.63  3.000
 437  H29   C29  C28   119.82  3.000
 437  C30   C29  C28   120.54  3.000
 437  H30   C30  C31   120.29  3.000
 437  H30   C30  C29   119.71  3.000
 437  C31   C30  C29   120.00  3.000
 437  H31   C31  C30   120.35  3.000
 437  H31   C31  C4    118.75  3.000
 437  C30   C31  C4    120.90  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
 437  CONST_01  C6   C3   C2   C1     0.00   0.0  0
 437  CONST_02  C6   C5   C4   C1     0.00   0.0  0
 437  CONST_03  C28  C5   C4   C1   180.00   0.0  0
 437  CONST_04  C30  C31  C4   C1   180.00   0.0  0
 437  CONST_05  C5   C4   C1   C2     0.00   0.0  0
 437  CONST_06  C31  C4   C1   C2   180.00   0.0  0
 437  CONST_07  C5   C6   C3   C2     0.00   0.0  0
 437  CONST_08  C4   C1   C2   C3     0.00   0.0  0
 437  CONST_09  C4   C5   C6   C3     0.00   0.0  0
 437  CONST_10  C28  C5   C6   C3   180.00   0.0  0
 437  CONST_11  C29  C28  C5   C4     0.00   0.0  0
 437  CONST_12  C29  C30  C31  C4     0.00   0.0  0
 437  CONST_13  C30  C31  C4   C5     0.00   0.0  0
 437  CONST_14  C30  C29  C28  C5     0.00   0.0  0
 437  CONST_15  C31  C4   C5   C6   180.00   0.0  0
 437  CONST_16  C29  C28  C5   C6   180.00   0.0  0
 437  CONST_17  N18  C13  C12  C11    0.00   0.0  0
 437  CONST_18  C13  N18  N19  C11    0.00   0.0  0
 437  CONST_21  N18  N19  C11  C12    0.00   0.0  0
 437  CONST_22  C20  N19  C11  C12  180.00   0.0  0
 437  CONST_23  N19  N18  C13  C12    0.00   0.0  0
 437  CONST_24  N19  C11  C12  C13    0.00   0.0  0
 437  CONST_25  C20  N19  N18  C13  180.00   0.0  0
 437  CONST_28  C26  C21  C20  N19  180.00   0.0  0
 437  CONST_29  C23  C22  C20  N19  180.00   0.0  0
 437  CONST_30  C24  C26  C21  C20    0.00   0.0  0
 437  CONST_31  C24  C23  C22  C20    0.00   0.0  0
 437  CONST_32  C23  C22  C20  C21    0.00   0.0  0
 437  CONST_33  C23  C24  C26  C21    0.00   0.0  0
 437  CONST_34  C26  C21  C20  C22    0.00   0.0  0
 437  CONST_35  C26  C24  C23  C22    0.00   0.0  0
 437  CONST_36  C31  C4   C5   C28    0.00   0.0  0
 437  CONST_37  C31  C30  C29  C28    0.00   0.0  0
 437  CONST_38  N7   C6   C3   C2   180.00   0.0  0
 437  CONST_39  N7   C6   C5   C4   180.00   0.0  0
 437  CONST_40  C28  C5   C6   N7     0.00   0.0  0
 437  CONST_41  C13  C12  C11  N10  180.00   0.0  0
 437  CONST_42  N18  N19  C11  N10  180.00   0.0  0
 437  CONST_43  C20  N19  C11  N10    0.00   0.0  0
 437  CONST_44  C14  C13  C12  C11  180.00   0.0  0
 437  CONST_45  N19  N18  C13  C14  180.00   0.0  0
 437  CONST_46  C25  C24  C26  C21  180.00   0.0  0
 437  CONST_47  C25  C24  C23  C22  180.00   0.0  0
 437  CONST_48  H3   C3   C2   C1   180.00   0.0  0
 437  CONST_49  H31  C31  C4   C1     0.00   0.0  0
 437  CONST_50  H1   C1   C2   C3   180.00   0.0  0
 437  CONST_51  H2   C2   C1   C4   180.00   0.0  0
 437  CONST_52  H28  C28  C5   C4   180.00   0.0  0
 437  CONST_53  H30  C30  C31  C4   180.00   0.0  0
 437  CONST_54  H29  C29  C28  C5   180.00   0.0  0
 437  CONST_55  H12  C12  C13  N18  180.00   0.0  0
 437  CONST_56  H21  C21  C20  N19    0.00   0.0  0
 437  CONST_57  H22  C22  C20  N19    0.00   0.0  0
 437  CONST_58  H26  C26  C21  C20  180.00   0.0  0
 437  CONST_59  H23  C23  C22  C20  180.00   0.0  0
 437  CONST_66  O9   C8   N7   C6     0.00   0.0  0
 437  CONST_67  C11  N10  C8   O9     0.00   0.0  0
 437  CONST_68  N10  C8   N7   C6   180.00   0.0  0
 437  CONST_69  C11  N10  C8   N7   180.00   0.0  0
 437  Var_01    C15  C14  C13  C12   58.55  30.0  2
 437  Var_02    O27  C25  C24  C23  122.53  30.0  2
 437  Var_03    H15  C15  C14  C13   58.73  30.0  3
 437  Var_04    H16  C16  C14  C13   60.56  30.0  3
 437  Var_05    H17  C17  C14  C13   59.87  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
 437  plan-1  N10   0.020
 437  plan-1  C11   0.020
 437  plan-1  C12   0.020
 437  plan-1  C13   0.020
 437  plan-1  C14   0.020
 437  plan-1  N18   0.020
 437  plan-1  N19   0.020
 437  plan-1  C20   0.020
 437  plan-1  H12   0.020
 437  plan-2  N19   0.020
 437  plan-2  C20   0.020
 437  plan-2  C21   0.020
 437  plan-2  C22   0.020
 437  plan-2  C23   0.020
 437  plan-2  C24   0.020
 437  plan-2  C25   0.020
 437  plan-2  C26   0.020
 437  plan-2  H21   0.020
 437  plan-2  H22   0.020
 437  plan-2  H23   0.020
 437  plan-2  H26   0.020
 437  plan-3  C1    0.020
 437  plan-3  C2    0.020
 437  plan-3  C3    0.020
 437  plan-3  C4    0.020
 437  plan-3  C5    0.020
 437  plan-3  C6    0.020
 437  plan-3  N7    0.020
 437  plan-3  C28   0.020
 437  plan-3  C29   0.020
 437  plan-3  C30   0.020
 437  plan-3  C31   0.020
 437  plan-3  H1    0.020
 437  plan-3  H2    0.020
 437  plan-3  H3    0.020
 437  plan-3  H28   0.020
 437  plan-3  H29   0.020
 437  plan-3  H30   0.020
 437  plan-3  H31   0.020
 437  plan-4  C6    0.020
 437  plan-4  N7    0.020
 437  plan-4  C8    0.020
 437  plan-4  O9    0.020
 437  plan-4  N10   0.020
 437  plan-4  C11   0.020
 437  plan-4  HN7   0.020
 437  plan-4  H261  0.020

