# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 11:52:50 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1
#
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
 287  287  4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide  ligand  60  34  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_287
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
 287  C1    C  CR16  0  -0.268    8.7161  -2.2474  -0.7738
 287  C2    C  CR16  0  -0.237    8.6613  -1.0063  -1.3924
 287  C3    C  CR16  0  -0.238    7.9089  -2.5012   0.3282
 287  C4    C  CR16  0  -0.281   -6.1790   1.4360  -0.2387
 287  C5    C  CR16  0  -0.322    7.8007  -0.0266  -0.9130
 287  C6    C  CR16  0  -0.308    7.0563  -1.5173   0.8087
 287  C7    C  CR16  0  -0.293   -5.3591   2.5267  -0.4769
 287  C8    C  CR16  0  -0.284   -4.2309   0.0846   0.1536
 287  C9    C  CR15  0  -0.040    2.2176  -0.6283  -0.7043
 287  C10   C  CR6   0  -0.069   -5.6138   0.2067   0.0878
 287  C11   C  CR5   0  -0.133    2.3713   0.6069  -0.0872
 287  C12   C  CR6   0   0.149    6.9904  -0.2693   0.1914
 287  C13   C  CR6   0   0.070   -3.9741   2.4274  -0.4123
 287  C14   C  CR5   0  -0.044    1.0917   1.1596   0.1391
 287  C15   C  CR6   0   0.311   -3.4170   1.1808  -0.0961
 287  C16   C  CR56  0   0.338    0.1877   0.2252  -0.3502
 287  C17   C  CR16  0   0.068   -0.9239  -1.8957  -1.5097
 287  C18   C  CR6   0   0.480   -1.2303   0.1066  -0.4750
 287  C20   C  C     0   0.499    3.6757   1.2412   0.2008
 287  C21   C  CH3   0  -0.763   -3.1051   3.6191  -0.6781
 287  C22   C  CH3   0  -0.825    0.7616   2.4626   0.7939
 287  C23   C  CH3   0  -0.648    6.2940   1.1465   2.1649
 287  C24   C  CH3   0  -0.389   -9.3858  -2.1909   0.1720
 287  C25   C  CH1   0  -0.170    6.0509   0.8015   0.6984
 287  N26   N  N     0  -0.275    0.3676  -1.9274  -1.4523
 287  N27   N  N     0  -0.483   -1.7620  -0.9426  -1.0575
 287  N28   N  N     0  -0.365    0.9071  -0.8425  -0.8608
 287  N29   N  NH1   0  -0.784   -2.0166   1.0937  -0.0041
 287  N30   N  NH1   0  -0.647    4.6784   0.3804   0.4605
 287  N31   N  NH1   0  -0.386   -7.6825  -0.7760   0.7798
 287  O32   O  O     0  -0.459   -5.9837  -2.1409   0.1805
 287  O33   O  O     0  -0.492    3.8310   2.4558   0.1696
 287  O34   O  O2    0  -0.375   -8.4474  -1.8290   1.1784
 287  H1    H  HCR6  0   0.257    9.3843  -3.0126  -1.1469
 287  H2    H  HCR6  0   0.257    9.2862  -0.8002  -2.2518
 287  H3    H  HCR6  0   0.258    7.9445  -3.4664   0.8166
 287  H4    H  HCR6  0   0.264   -7.2502   1.5563  -0.3352
 287  H5    H  HCR6  0   0.254    7.7616   0.9387  -1.4040
 287  H6    H  HCR6  0   0.255    6.4418  -1.7314   1.6761
 287  H7    H  HCR6  0   0.263   -5.8051   3.4770  -0.7417
 287  H8    H  HCR6  0   0.274   -3.7910  -0.8660   0.4136
 287  H9    H  HCR5  0   0.304    2.9425  -1.3376  -1.0694
 287  H17   H  HCR6  0   0.279   -1.3840  -2.7532  -1.9846
 287  H211  H  HCH3  0   0.256   -2.5828   3.9484   0.2244
 287  H212  H  HCH3  0   0.258   -2.3469   3.4070  -1.4343
 287  H213  H  HCH3  0   0.269   -3.6981   4.4614  -1.0282
 287  H221  H  HCH3  0   0.253    0.3657   3.1848   0.0760
 287  H222  H  HCH3  0   0.249    0.0274   2.3407   1.5924
 287  H223  H  HCH3  0   0.283    1.6412   2.9163   1.2393
 287  H231  H  HCH3  0   0.227    6.1076   0.2919   2.8159
 287  H232  H  HCH3  0   0.237    7.3260   1.4649   2.3134
 287  H233  H  HCH3  0   0.242    5.6396   1.9593   2.4787
 287  H241  H  HCH3  0   0.241   -9.9472  -3.0305   0.5774
 287  H242  H  HCH3  0   0.225  -10.0754  -1.3729  -0.0477
 287  H243  H  HCH3  0   0.226   -8.8895  -2.5041  -0.7484
 287  H25   H  HCH1  0   0.265    6.2144   1.7019   0.1046
 287  H29   H  HNH1  0   0.435   -1.5532   1.9002   0.3819
 287  H30   H  HNH1  0   0.405    4.4522  -0.5864   0.6355
 287  H31   H  HNH1  0   0.419   -7.9497   0.1051   1.1966
 287  C19   C  C     0   0.507   -6.4228  -1.0186   0.3542

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
 287  C24  O34   single    1.423  0.020  1.423
 287  O34  N31   single    1.361  0.020  1.361
 287  N31  C19   single    1.352  0.020  1.352
 287  C19  O32   double    1.218  0.020  1.218
 287  C19  C10   single    1.492  0.020  1.492
 287  C4   C10   aromatic  1.392  0.020  1.392
 287  C4   C7    aromatic  1.385  0.020  1.385
 287  C10  C8    aromatic  1.390  0.020  1.390
 287  C7   C13   aromatic  1.390  0.020  1.390
 287  C8   C15   aromatic  1.388  0.020  1.388
 287  C13  C15   aromatic  1.401  0.020  1.401
 287  C13  C21   single    1.499  0.020  1.499
 287  C15  N29   single    1.406  0.020  1.406
 287  N29  C18   single    1.347  0.020  1.347
 287  C18  N27   aromatic  1.313  0.020  1.313
 287  C18  C16   aromatic  1.428  0.020  1.428
 287  N27  C17   aromatic  1.347  0.020  1.347
 287  C22  C14   single    1.495  0.020  1.495
 287  C16  C14   aromatic  1.389  0.020  1.389
 287  C16  N28   aromatic  1.385  0.020  1.385
 287  C17  N26   aromatic  1.293  0.020  1.293
 287  C14  C11   aromatic  1.412  0.020  1.412
 287  N28  N26   aromatic  1.348  0.020  1.348
 287  N28  C9    aromatic  1.337  0.020  1.337
 287  C11  C9    aromatic  1.389  0.020  1.389
 287  C11  C20   single    1.479  0.020  1.479
 287  O33  C20   double    1.225  0.020  1.225
 287  C20  N30   single    1.347  0.020  1.347
 287  N30  C25   single    1.455  0.020  1.455
 287  C25  C23   single    1.526  0.020  1.526
 287  C25  C12   single    1.512  0.020  1.512
 287  C12  C5    aromatic  1.391  0.020  1.391
 287  C12  C6    aromatic  1.394  0.020  1.394
 287  C5   C2    aromatic  1.389  0.020  1.389
 287  C6   C3    aromatic  1.388  0.020  1.388
 287  C2   C1    aromatic  1.388  0.020  1.388
 287  C3   C1    aromatic  1.389  0.020  1.389
 287  C1   H1    single    0.930  0.020  1.080
 287  C2   H2    single    0.930  0.020  1.080
 287  C3   H3    single    0.930  0.020  1.080
 287  C4   H4    single    0.930  0.020  1.080
 287  C5   H5    single    0.930  0.020  1.080
 287  C6   H6    single    0.930  0.020  1.080
 287  C7   H7    single    0.930  0.020  1.080
 287  C8   H8    single    0.930  0.020  1.080
 287  C9   H9    single    0.930  0.020  1.080
 287  C17  H17   single    0.930  0.020  1.080
 287  C21  H211  single    0.970  0.020  1.090
 287  C21  H212  single    0.970  0.020  1.090
 287  C21  H213  single    0.970  0.020  1.090
 287  C22  H221  single    0.970  0.020  1.090
 287  C22  H222  single    0.970  0.020  1.090
 287  C22  H223  single    0.970  0.020  1.090
 287  C23  H231  single    0.970  0.020  1.090
 287  C23  H232  single    0.970  0.020  1.090
 287  C23  H233  single    0.970  0.020  1.090
 287  C24  H241  single    0.970  0.020  1.090
 287  C24  H242  single    0.970  0.020  1.090
 287  C24  H243  single    0.970  0.020  1.090
 287  C25  H25   single    0.970  0.020  1.090
 287  N29  H29   single    0.860  0.020  1.020
 287  N30  H30   single    0.860  0.020  1.020
 287  N31  H31   single    0.890  0.020  1.040

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
 287  H1    C1   C3    120.20  3.000
 287  H1    C1   C2    120.20  3.000
 287  C3    C1   C2    119.60  3.000
 287  H2    C2   C5    119.82  3.000
 287  H2    C2   C1    120.09  3.000
 287  C5    C2   C1    120.09  3.000
 287  H3    C3   C6    119.75  3.000
 287  H3    C3   C1    120.11  3.000
 287  C6    C3   C1    120.14  3.000
 287  H4    C4   C10   121.40  3.000
 287  H4    C4   C7    118.88  3.000
 287  C10   C4   C7    119.70  3.000
 287  H5    C5   C12   119.61  3.000
 287  H5    C5   C2    119.61  3.000
 287  C12   C5   C2    120.78  3.000
 287  H6    C6   C12   120.28  3.000
 287  H6    C6   C3    119.02  3.000
 287  C12   C6   C3    120.69  3.000
 287  H7    C7   C13   118.98  3.000
 287  H7    C7   C4    119.31  3.000
 287  C13   C7   C4    121.70  3.000
 287  H8    C8   C15   119.99  3.000
 287  H8    C8   C10   119.63  3.000
 287  C15   C8   C10   120.37  3.000
 287  H9    C9   N28   120.94  3.000
 287  H9    C9   C11   131.38  3.000
 287  N28   C9   C11   107.63  3.000
 287  C19   C10  C8    117.31  3.000
 287  C8    C10  C4    119.52  3.000
 287  C19   C10  C4    123.15  3.000
 287  C20   C11  C14   126.89  3.000
 287  C20   C11  C9    124.43  3.000
 287  C14   C11  C9    108.60  3.000
 287  C25   C12  C6    121.00  3.000
 287  C6    C12  C5    118.70  3.000
 287  C25   C12  C5    120.30  3.000
 287  C21   C13  C15   121.12  3.000
 287  C21   C13  C7    120.84  3.000
 287  C15   C13  C7    118.04  3.000
 287  C22   C14  C16   126.64  3.000
 287  C16   C14  C11   105.66  3.000
 287  C22   C14  C11   127.69  3.000
 287  N29   C15  C13   117.76  3.000
 287  N29   C15  C8    121.55  3.000
 287  C13   C15  C8    120.66  3.000
 287  N28   C16  C18   114.80  3.000
 287  N28   C16  C14   108.08  3.000
 287  C18   C16  C14   137.11  3.000
 287  H17   C17  N27   116.30  3.000
 287  H17   C17  N26   115.11  3.000
 287  N27   C17  N26   128.59  3.000
 287  N29   C18  N27   120.30  3.000
 287  N27   C18  C16   120.48  3.000
 287  N29   C18  C16   119.21  3.000
 287  O33   C20  N30   122.98  3.000
 287  N30   C20  C11   114.85  3.000
 287  O33   C20  C11   122.15  3.000
 287  H213  C21  H212  107.82  3.000
 287  H213  C21  H211  107.02  3.000
 287  H212  C21  H211  107.37  3.000
 287  H213  C21  C13   110.90  3.000
 287  H212  C21  C13   111.78  3.000
 287  H211  C21  C13   111.72  3.000
 287  H223  C22  H222  106.96  3.000
 287  H223  C22  H221  106.68  3.000
 287  H222  C22  H221  108.11  3.000
 287  H223  C22  C14   111.41  3.000
 287  H222  C22  C14   111.81  3.000
 287  H221  C22  C14   111.61  3.000
 287  H233  C23  H232  108.14  3.000
 287  H233  C23  H231  108.06  3.000
 287  H232  C23  H231  108.02  3.000
 287  H233  C23  C25   110.47  3.000
 287  H232  C23  C25   110.35  3.000
 287  H231  C23  C25   111.68  3.000
 287  H243  C24  H242  109.41  3.000
 287  H243  C24  H241  109.10  3.000
 287  H242  C24  H241  109.09  3.000
 287  H243  C24  O34   111.69  3.000
 287  H242  C24  O34   111.60  3.000
 287  H241  C24  O34   105.84  3.000
 287  H25   C25  N30   106.93  3.000
 287  H25   C25  C23   108.21  3.000
 287  N30   C25  C23   111.88  3.000
 287  H25   C25  C12   107.99  3.000
 287  C23   C25  C12   112.54  3.000
 287  N30   C25  C12   109.04  3.000
 287  N28   N26  C17   113.54  3.000
 287  C18   N27  C17   117.54  3.000
 287  N26   N28  C16   125.04  3.000
 287  N26   N28  C9    124.92  3.000
 287  C16   N28  C9    110.03  3.000
 287  H29   N29  C18   116.89  3.000
 287  H29   N29  C15   115.71  3.000
 287  C18   N29  C15   127.15  3.000
 287  H30   N30  C25   117.43  3.000
 287  H30   N30  C20   118.64  3.000
 287  C25   N30  C20   123.28  3.000
 287  H31   N31  O34   113.90  3.000
 287  H31   N31  C19   122.19  3.000
 287  O34   N31  C19   118.50  3.000
 287  N31   O34  C24   111.11  3.000
 287  O32   C19  N31   123.13  3.000
 287  O32   C19  C10   122.40  3.000
 287  N31   C19  C10   114.47  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
 287  CONST_01  C12   C5   C2   C1      0.00   0.0  0
 287  CONST_02  C12   C6   C3   C1      0.00   0.0  0
 287  CONST_03  C6    C12  C5   C2      0.00   0.0  0
 287  CONST_04  C6    C3   C1   C2      0.00   0.0  0
 287  CONST_05  C5    C12  C6   C3      0.00   0.0  0
 287  CONST_06  C5    C2   C1   C3      0.00   0.0  0
 287  CONST_07  C15   C8   C10  C4      0.00   0.0  0
 287  CONST_08  C15   C13  C7   C4      0.00   0.0  0
 287  CONST_09  C8    C10  C4   C7      0.00   0.0  0
 287  CONST_10  C8    C15  C13  C7      0.00   0.0  0
 287  CONST_11  C18   C16  N28  C9    180.00   0.0  0
 287  CONST_12  C14   C16  N28  C9      0.00   0.0  0
 287  CONST_13  C17   N26  N28  C9    180.00   0.0  0
 287  CONST_14  C16   C14  C11  C9      0.00   0.0  0
 287  CONST_15  C13   C7   C4   C10     0.00   0.0  0
 287  CONST_16  C13   C15  C8   C10     0.00   0.0  0
 287  CONST_17  C18   C16  C14  C11   180.00   0.0  0
 287  CONST_18  N28   C16  C14  C11     0.00   0.0  0
 287  CONST_19  C16   N28  C9   C11     0.00   0.0  0
 287  CONST_20  N26   N28  C9   C11   180.00   0.0  0
 287  CONST_21  N27   C18  C16  C14   180.00   0.0  0
 287  CONST_22  N26   N28  C16  C14   180.00   0.0  0
 287  CONST_23  N28   C9   C11  C14     0.00   0.0  0
 287  CONST_24  C17   N27  C18  C16     0.00   0.0  0
 287  CONST_25  C17   N26  N28  C16     0.00   0.0  0
 287  CONST_26  N26   C17  N27  C18     0.00   0.0  0
 287  CONST_27  N26   N28  C16  C18     0.00   0.0  0
 287  CONST_28  N28   C16  C18  N27     0.00   0.0  0
 287  CONST_29  N28   N26  C17  N27     0.00   0.0  0
 287  CONST_30  C25   C12  C5   C2    180.00   0.0  0
 287  CONST_31  C25   C12  C6   C3    180.00   0.0  0
 287  CONST_32  C21   C13  C7   C4    180.00   0.0  0
 287  CONST_33  C19   C10  C4   C7    180.00   0.0  0
 287  CONST_34  N29   C15  C13  C7    180.00   0.0  0
 287  CONST_35  C21   C13  C15  C8    180.00   0.0  0
 287  CONST_36  C22   C14  C11  C9    180.00   0.0  0
 287  CONST_37  N29   C15  C8   C10   180.00   0.0  0
 287  CONST_38  N29   C18  C16  C14     0.00   0.0  0
 287  CONST_39  C19   C10  C8   C15   180.00   0.0  0
 287  CONST_40  C20   C11  C14  C16   180.00   0.0  0
 287  CONST_41  N29   C18  N27  C17   180.00   0.0  0
 287  CONST_42  C22   C14  C16  C18     0.00   0.0  0
 287  CONST_43  N28   C9   C11  C20   180.00   0.0  0
 287  CONST_44  N28   C16  C14  C22   180.00   0.0  0
 287  CONST_45  N29   C18  C16  N28   180.00   0.0  0
 287  CONST_46  H5    C5   C2   C1    180.00   0.0  0
 287  CONST_47  H6    C6   C3   C1    180.00   0.0  0
 287  CONST_48  H3    C3   C1   C2    180.00   0.0  0
 287  CONST_49  H2    C2   C1   C3    180.00   0.0  0
 287  CONST_50  H8    C8   C10  C4    180.00   0.0  0
 287  CONST_51  H1    C1   C2   C5    180.00   0.0  0
 287  CONST_52  H4    C4   C10  C8    180.00   0.0  0
 287  CONST_53  H7    C7   C4   C10   180.00   0.0  0
 287  CONST_54  H9    C9   C11  C14   180.00   0.0  0
 287  CONST_55  H17   C17  N27  C18   180.00   0.0  0
 287  CONST_56  O34   N31  C19  C10   180.00   0.0  0
 287  CONST_57  C25   N30  C20  C11   180.00   0.0  0
 287  CONST_59  H30   N30  C20  C11     0.00   0.0  0
 287  CONST_60  O33   C20  N30  C25     0.00   0.0  0
 287  CONST_61  O34   N31  C19  O32     0.00   0.0  0
 287  Var_01    C18   N29  C15  C8     43.88  30.0  2
 287  Var_02    N27   C18  N29  C15    -2.43  30.0  2
 287  Var_03    N31   C19  C10  C4    -25.18  30.0  2
 287  Var_04    O33   C20  C11  C9    146.67  30.0  2
 287  Var_05    H211  C21  C13  C7    112.32  30.0  2
 287  Var_06    H221  C22  C14  C11   110.41  30.0  2
 287  Var_07    H241  C24  O34  N31  -179.88  30.0  3

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
 287  chir_01  C25  N30  C23  C12  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
 287  plan-1  C4   0.020
 287  plan-1  C7   0.020
 287  plan-1  C8   0.020
 287  plan-1  C10  0.020
 287  plan-1  C13  0.020
 287  plan-1  C15  0.020
 287  plan-1  C21  0.020
 287  plan-1  N29  0.020
 287  plan-1  H4   0.020
 287  plan-1  H7   0.020
 287  plan-1  H8   0.020
 287  plan-1  C19  0.020
 287  plan-2  C1   0.020
 287  plan-2  C2   0.020
 287  plan-2  C3   0.020
 287  plan-2  C5   0.020
 287  plan-2  C6   0.020
 287  plan-2  C12  0.020
 287  plan-2  C25  0.020
 287  plan-2  H1   0.020
 287  plan-2  H2   0.020
 287  plan-2  H3   0.020
 287  plan-2  H5   0.020
 287  plan-2  H6   0.020
 287  plan-3  C9   0.020
 287  plan-3  C11  0.020
 287  plan-3  C14  0.020
 287  plan-3  C16  0.020
 287  plan-3  C17  0.020
 287  plan-3  C18  0.020
 287  plan-3  C20  0.020
 287  plan-3  C22  0.020
 287  plan-3  N26  0.020
 287  plan-3  N27  0.020
 287  plan-3  N28  0.020
 287  plan-3  N29  0.020
 287  plan-3  H9   0.020
 287  plan-3  H17  0.020
 287  plan-4  C11  0.020
 287  plan-4  C20  0.020
 287  plan-4  C25  0.020
 287  plan-4  N30  0.020
 287  plan-4  O33  0.020
 287  plan-4  H30  0.020
 287  plan-5  C10  0.020
 287  plan-5  N31  0.020
 287  plan-5  O32  0.020
 287  plan-5  O34  0.020
 287  plan-5  H31  0.020
 287  plan-5  C19  0.020

