# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:15:39 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 5-methyl-4-{[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]amino}-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)Nc4ccon4)c2c1C
#
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
 39P  39P  5-methyl-4-{[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]amino}-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide  ligand  55  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_39P
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
 39P  N1    N  N     0  -0.364   -2.6900   1.2186  -0.9305
 39P  N2    N  N     0  -0.274   -1.9723   2.2299  -1.4591
 39P  C3    C  CR16  0   0.069   -0.6979   2.0118  -1.4654
 39P  N4    N  N     0  -0.487   -0.0276   0.9320  -1.0158
 39P  C5    C  CR6   0   0.489   -0.7330  -0.0494  -0.5049
 39P  C6    C  CR56  0   0.330   -2.1570   0.0374  -0.4432
 39P  C7    C  CR5   0  -0.040   -3.2069  -0.7669  -0.0184
 39P  C8    C  CR5   0  -0.138   -4.3809  -0.0190  -0.2554
 39P  C9    C  CR15  0  -0.041   -4.0227   1.1992  -0.8195
 39P  C10   C  C     0   0.489   -5.7756  -0.4486  -0.0080
 39P  O11   O  O     0  -0.493   -6.1204  -1.6219  -0.0885
 39P  N12   N  NH1   0  -0.649   -6.6299   0.5488   0.2820
 39P  C13   C  CH2   0  -0.245   -8.0447   0.3526   0.5150
 39P  C14   C  CH2   0  -0.458   -8.8415   1.5879   0.1229
 39P  C15   C  CH3   0  -0.667  -10.3271   1.4034   0.3958
 39P  C16   C  CH3   0  -0.835   -3.0935  -2.1231   0.6014
 39P  N17   N  NH1   0  -0.791   -0.1299  -1.1622  -0.0413
 39P  C18   C  CR6   0   0.328    1.2387  -1.4706  -0.0296
 39P  C19   C  CR6   0   0.062    1.5984  -2.8165  -0.2012
 39P  C20   C  CR16  0  -0.288    2.9476  -3.1448  -0.1593
 39P  C21   C  CR16  0  -0.291    3.9262  -2.1829   0.0275
 39P  C22   C  CR6   0  -0.057    3.5580  -0.8529   0.2035
 39P  C23   C  CR16  0  -0.288    2.2113  -0.5051   0.1935
 39P  C24   C  C     0   0.547    4.5426   0.2342   0.4653
 39P  O25   O  O     0  -0.446    4.2372   1.2527   1.0540
 39P  N26   N  NH1   0  -0.745    5.8007   0.0071  -0.0078
 39P  C27   C  CR5   0   0.503    6.8843   0.8410   0.1606
 39P  N28   N  N     0  -0.217    7.9958   0.5352  -0.4533
 39P  O29   O  O     0  -0.313    8.8924   1.4979  -0.1044
 39P  C30   C  CR15  0   0.104    8.3102   2.3699   0.7125
 39P  C31   C  CR15  0  -0.475    7.0236   2.0258   0.9345
 39P  C32   C  CH3   0  -0.773    0.5607  -3.8770  -0.4117
 39P  H3    H  HCR6  0   0.279   -0.0972   2.8074  -1.8880
 39P  H9    H  HCR5  0   0.305   -4.6209   2.0222  -1.1756
 39P  HN12  H  HNH1  0   0.401   -6.2509   1.4554   0.5072
 39P  H13   H  HCH2  0   0.239   -8.3781  -0.5050  -0.0698
 39P  H13A  H  HCH2  0   0.229   -8.2301   0.1103   1.5675
 39P  H14   H  HCH2  0   0.227   -8.4707   2.4554   0.6772
 39P  H14A  H  HCH2  0   0.230   -8.6780   1.8005  -0.9365
 39P  H15   H  HCH3  0   0.223  -10.5128   1.2050   1.4525
 39P  H15A  H  HCH3  0   0.235  -10.8920   2.2937   0.1204
 39P  H15B  H  HCH3  0   0.223  -10.7313   0.5652  -0.1742
 39P  H16   H  HCH3  0   0.253   -2.4714  -2.1075   1.4989
 39P  H16A  H  HCH3  0   0.287   -4.0662  -2.5041   0.8947
 39P  H16B  H  HCH3  0   0.249   -2.6724  -2.8527  -0.0949
 39P  HN17  H  HNH1  0   0.443   -0.7395  -1.8972   0.2777
 39P  H20   H  HCR6  0   0.265    3.2403  -4.1799  -0.2818
 39P  H21   H  HCR6  0   0.264    4.9611  -2.4978   0.0641
 39P  H23   H  HCR6  0   0.278    1.9236   0.5210   0.3589
 39P  HN26  H  HNH1  0   0.426    5.9657  -0.7999  -0.5914
 39P  H30   H  HCR5  0   0.311    8.9166   3.1892   1.0665
 39P  H31   H  HCR5  0   0.296    6.3023   2.5300   1.5484
 39P  H32   H  HCH3  0   0.260   -0.1029  -3.6362  -1.2449
 39P  H32A  H  HCH3  0   0.275    1.0241  -4.8378  -0.6245
 39P  H32B  H  HCH3  0   0.256   -0.0633  -4.0154   0.4759

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
 39P  C9   N1    aromatic  1.337  0.020  1.337
 39P  N2   N1    aromatic  1.348  0.020  1.348
 39P  N1   C6    aromatic  1.385  0.020  1.385
 39P  N2   C3    aromatic  1.293  0.020  1.293
 39P  C3   N4    aromatic  1.348  0.020  1.348
 39P  C3   H3    single    0.930  0.020  1.080
 39P  N4   C5    aromatic  1.312  0.020  1.312
 39P  C6   C5    aromatic  1.428  0.020  1.428
 39P  C5   N17   single    1.348  0.020  1.348
 39P  C7   C6    aromatic  1.389  0.020  1.389
 39P  C8   C7    aromatic  1.412  0.020  1.412
 39P  C7   C16   single    1.495  0.020  1.495
 39P  C10  C8    single    1.480  0.020  1.480
 39P  C9   C8    aromatic  1.389  0.020  1.389
 39P  C9   H9    single    0.930  0.020  1.080
 39P  N12  C10   single    1.345  0.020  1.345
 39P  C10  O11   double    1.226  0.020  1.226
 39P  C13  N12   single    1.447  0.020  1.447
 39P  N12  HN12  single    0.860  0.020  1.020
 39P  C14  C13   single    1.521  0.020  1.521
 39P  C13  H13   single    0.970  0.020  1.090
 39P  C13  H13A  single    0.970  0.020  1.090
 39P  C15  C14   single    1.522  0.020  1.522
 39P  C14  H14   single    0.970  0.020  1.090
 39P  C14  H14A  single    0.970  0.020  1.090
 39P  C15  H15   single    0.970  0.020  1.090
 39P  C15  H15A  single    0.970  0.020  1.090
 39P  C15  H15B  single    0.970  0.020  1.090
 39P  C16  H16   single    0.970  0.020  1.090
 39P  C16  H16A  single    0.970  0.020  1.090
 39P  C16  H16B  single    0.970  0.020  1.090
 39P  N17  C18   single    1.403  0.020  1.403
 39P  N17  HN17  single    0.860  0.020  1.020
 39P  C18  C19   aromatic  1.404  0.020  1.404
 39P  C18  C23   aromatic  1.388  0.020  1.388
 39P  C32  C19   single    1.499  0.020  1.499
 39P  C19  C20   aromatic  1.389  0.020  1.389
 39P  C20  C21   aromatic  1.385  0.020  1.385
 39P  C20  H20   single    0.930  0.020  1.080
 39P  C22  C21   aromatic  1.391  0.020  1.391
 39P  C21  H21   single    0.930  0.020  1.080
 39P  C23  C22   aromatic  1.391  0.020  1.391
 39P  C22  C24   single    1.490  0.020  1.490
 39P  C23  H23   single    0.930  0.020  1.080
 39P  O25  C24   double    1.215  0.020  1.215
 39P  C24  N26   single    1.363  0.020  1.363
 39P  N26  C27   single    1.378  0.020  1.378
 39P  N26  HN26  single    0.860  0.020  1.020
 39P  C27  C31   aromatic  1.422  0.020  1.422
 39P  C27  N28   aromatic  1.306  0.020  1.306
 39P  N28  O29   aromatic  1.361  0.020  1.361
 39P  C30  O29   aromatic  1.329  0.020  1.329
 39P  C31  C30   aromatic  1.350  0.020  1.350
 39P  C30  H30   single    0.930  0.020  1.080
 39P  C31  H31   single    0.930  0.020  1.080
 39P  C32  H32   single    0.970  0.020  1.090
 39P  C32  H32A  single    0.970  0.020  1.090
 39P  C32  H32B  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
 39P  C9    N1   C6    110.00  3.000
 39P  C6    N1   N2    124.97  3.000
 39P  C9    N1   N2    125.02  3.000
 39P  C3    N2   N1    113.58  3.000
 39P  H3    C3   N4    116.29  3.000
 39P  H3    C3   N2    115.13  3.000
 39P  N4    C3   N2    128.58  3.000
 39P  C5    N4   C3    117.49  3.000
 39P  N17   C5   C6    118.78  3.000
 39P  N17   C5   N4    120.72  3.000
 39P  C6    C5   N4    120.50  3.000
 39P  C7    C6   C5    137.04  3.000
 39P  C7    C6   N1    108.10  3.000
 39P  C5    C6   N1    114.87  3.000
 39P  C16   C7   C8    127.81  3.000
 39P  C16   C7   C6    126.48  3.000
 39P  C8    C7   C6    105.69  3.000
 39P  C10   C8   C9    124.42  3.000
 39P  C9    C8   C7    108.56  3.000
 39P  C10   C8   C7    126.99  3.000
 39P  H9    C9   C8    131.34  3.000
 39P  H9    C9   N1    120.96  3.000
 39P  C8    C9   N1    107.66  3.000
 39P  N12   C10  O11   123.06  3.000
 39P  O11   C10  C8    122.14  3.000
 39P  N12   C10  C8    114.79  3.000
 39P  HN12  N12  C13   116.96  3.000
 39P  HN12  N12  C10   118.45  3.000
 39P  C13   N12  C10   123.73  3.000
 39P  H13A  C13  H13   106.82  3.000
 39P  H13A  C13  C14   109.79  3.000
 39P  H13   C13  C14   109.90  3.000
 39P  H13A  C13  N12   110.48  3.000
 39P  H13   C13  N12   108.61  3.000
 39P  C14   C13  N12   111.13  3.000
 39P  H14A  C14  H14   106.63  3.000
 39P  H14A  C14  C15   110.09  3.000
 39P  H14   C14  C15   109.64  3.000
 39P  H14A  C14  C13   109.23  3.000
 39P  H14   C14  C13   109.61  3.000
 39P  C15   C14  C13   111.51  3.000
 39P  H15B  C15  H15A  107.67  3.000
 39P  H15B  C15  H15   107.64  3.000
 39P  H15A  C15  H15   107.76  3.000
 39P  H15B  C15  C14   111.17  3.000
 39P  H15A  C15  C14   111.21  3.000
 39P  H15   C15  C14   111.21  3.000
 39P  H16B  C16  H16A  106.45  3.000
 39P  H16B  C16  H16   108.27  3.000
 39P  H16A  C16  H16   107.07  3.000
 39P  H16B  C16  C7    111.75  3.000
 39P  H16A  C16  C7    111.25  3.000
 39P  H16   C16  C7    111.77  3.000
 39P  HN17  N17  C18   115.31  3.000
 39P  HN17  N17  C5    116.15  3.000
 39P  C18   N17  C5    128.37  3.000
 39P  C23   C18  C19   120.46  3.000
 39P  C23   C18  N17   122.12  3.000
 39P  C19   C18  N17   117.37  3.000
 39P  C32   C19  C20   120.63  3.000
 39P  C20   C19  C18   118.15  3.000
 39P  C32   C19  C18   121.22  3.000
 39P  H20   C20  C21   119.24  3.000
 39P  H20   C20  C19   119.02  3.000
 39P  C21   C20  C19   121.75  3.000
 39P  H21   C21  C22   121.79  3.000
 39P  H21   C21  C20   118.56  3.000
 39P  C22   C21  C20   119.61  3.000
 39P  C24   C22  C23   117.30  3.000
 39P  C24   C22  C21   123.02  3.000
 39P  C23   C22  C21   119.63  3.000
 39P  H23   C23  C22   119.67  3.000
 39P  H23   C23  C18   119.96  3.000
 39P  C22   C23  C18   120.36  3.000
 39P  N26   C24  O25   122.66  3.000
 39P  N26   C24  C22   115.30  3.000
 39P  O25   C24  C22   122.04  3.000
 39P  HN26  N26  C27   115.21  3.000
 39P  HN26  N26  C24   118.99  3.000
 39P  C27   N26  C24   125.64  3.000
 39P  C31   C27  N28   111.57  3.000
 39P  N28   C27  N26   118.05  3.000
 39P  C31   C27  N26   130.38  3.000
 39P  O29   N28  C27   105.93  3.000
 39P  C30   O29  N28   109.46  3.000
 39P  H30   C30  C31   132.46  3.000
 39P  H30   C30  O29   116.98  3.000
 39P  C31   C30  O29   110.56  3.000
 39P  H31   C31  C30   127.95  3.000
 39P  H31   C31  C27   129.57  3.000
 39P  C30   C31  C27   102.48  3.000
 39P  H32B  C32  H32A  106.86  3.000
 39P  H32B  C32  H32   107.48  3.000
 39P  H32A  C32  H32   107.72  3.000
 39P  H32B  C32  C19   111.76  3.000
 39P  H32A  C32  C19   110.95  3.000
 39P  H32   C32  C19   111.84  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
 39P  CONST_01  C7    C8   C9   N1      0.00   0.0  0
 39P  CONST_02  N4    C3   N2   N1      0.00   0.0  0
 39P  CONST_03  N4    C5   C6   N1      0.00   0.0  0
 39P  CONST_04  C8    C7   C6   N1      0.00   0.0  0
 39P  CONST_05  C8    C9   N1   N2    180.00   0.0  0
 39P  CONST_06  C5    C6   N1   N2      0.00   0.0  0
 39P  CONST_07  C7    C6   N1   N2    180.00   0.0  0
 39P  CONST_08  C5    N4   C3   N2      0.00   0.0  0
 39P  CONST_09  C9    N1   N2   C3    180.00   0.0  0
 39P  CONST_10  C6    N1   N2   C3      0.00   0.0  0
 39P  CONST_11  C6    C5   N4   C3      0.00   0.0  0
 39P  CONST_12  C7    C6   C5   N4    180.00   0.0  0
 39P  CONST_13  C9    N1   C6   C5    180.00   0.0  0
 39P  CONST_14  C8    C7   C6   C5    180.00   0.0  0
 39P  CONST_15  C8    C9   N1   C6      0.00   0.0  0
 39P  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 39P  CONST_17  C9    N1   C6   C7      0.00   0.0  0
 39P  CONST_18  C21   C20  C19  C18     0.00   0.0  0
 39P  CONST_19  C21   C22  C23  C18     0.00   0.0  0
 39P  CONST_20  C22   C23  C18  C19     0.00   0.0  0
 39P  CONST_21  C22   C21  C20  C19     0.00   0.0  0
 39P  CONST_22  C23   C18  C19  C20     0.00   0.0  0
 39P  CONST_23  C23   C22  C21  C20     0.00   0.0  0
 39P  CONST_24  O29   C30  C31  C27     0.00   0.0  0
 39P  CONST_25  C30   O29  N28  C27     0.00   0.0  0
 39P  CONST_26  C30   C31  C27  N28     0.00   0.0  0
 39P  CONST_27  C31   C30  O29  N28     0.00   0.0  0
 39P  CONST_28  C31   C27  N28  O29     0.00   0.0  0
 39P  CONST_29  C10   C8   C9   N1    180.00   0.0  0
 39P  CONST_30  N17   C5   C6   N1    180.00   0.0  0
 39P  CONST_31  C16   C7   C6   N1    180.00   0.0  0
 39P  CONST_32  N17   C5   N4   C3    180.00   0.0  0
 39P  CONST_33  C16   C7   C6   C5      0.00   0.0  0
 39P  CONST_34  C10   C8   C7   C6    180.00   0.0  0
 39P  CONST_35  N17   C5   C6   C7      0.00   0.0  0
 39P  CONST_36  C16   C7   C8   C9    180.00   0.0  0
 39P  CONST_37  C20   C19  C18  N17   180.00   0.0  0
 39P  CONST_38  C22   C23  C18  N17   180.00   0.0  0
 39P  CONST_39  C24   C22  C23  C18   180.00   0.0  0
 39P  CONST_40  C24   C22  C21  C20   180.00   0.0  0
 39P  CONST_41  C32   C19  C20  C21   180.00   0.0  0
 39P  CONST_42  C32   C19  C18  C23   180.00   0.0  0
 39P  CONST_43  C30   C31  C27  N26   180.00   0.0  0
 39P  CONST_44  O29   N28  C27  N26   180.00   0.0  0
 39P  CONST_45  H3    C3   N2   N1    180.00   0.0  0
 39P  CONST_46  H9    C9   N1   N2      0.00   0.0  0
 39P  CONST_47  H20   C20  C19  C18   180.00   0.0  0
 39P  CONST_48  H23   C23  C18  C19   180.00   0.0  0
 39P  CONST_49  H21   C21  C20  C19   180.00   0.0  0
 39P  CONST_50  H30   C30  C31  C27   180.00   0.0  0
 39P  CONST_51  H31   C31  C27  N28   180.00   0.0  0
 39P  CONST_52  C27   N26  C24  C22   180.00   0.0  0
 39P  CONST_53  C31   C27  N26  C24     0.00   0.0  0
 39P  CONST_54  N28   C27  N26  C24   180.00   0.0  0
 39P  CONST_55  HN26  N26  C27  N28     0.00   0.0  0
 39P  CONST_56  C13   N12  C10  C8    180.00   0.0  0
 39P  CONST_57  C27   N26  C24  O25     0.00   0.0  0
 39P  CONST_58  HN12  N12  C10  C8      0.00   0.0  0
 39P  CONST_59  C13   N12  C10  O11     0.00   0.0  0
 39P  Var_01    C18   N17  C5   N4     -0.84  30.0  2
 39P  Var_02    C19   C18  N17  C5   -146.24  30.0  2
 39P  Var_03    N12   C10  C8   C7    150.71  30.0  2
 39P  Var_04    O25   C24  C22  C21  -154.18  30.0  2
 39P  Var_05    H16   C16  C7   C6     56.89  30.0  2
 39P  Var_06    H32   C32  C19  C18    54.00  30.0  2
 39P  Var_07    C14   C13  N12  C10  -151.09  30.0  1
 39P  Var_08    C15   C14  C13  N12  -178.63  30.0  1
 39P  Var_09    H15   C15  C14  C13    59.45  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
 39P  plan-1  N26   0.020
 39P  plan-1  C27   0.020
 39P  plan-1  N28   0.020
 39P  plan-1  O29   0.020
 39P  plan-1  C30   0.020
 39P  plan-1  C31   0.020
 39P  plan-1  H30   0.020
 39P  plan-1  H31   0.020
 39P  plan-2  N17   0.020
 39P  plan-2  C18   0.020
 39P  plan-2  C19   0.020
 39P  plan-2  C20   0.020
 39P  plan-2  C21   0.020
 39P  plan-2  C22   0.020
 39P  plan-2  C23   0.020
 39P  plan-2  C24   0.020
 39P  plan-2  C32   0.020
 39P  plan-2  H20   0.020
 39P  plan-2  H21   0.020
 39P  plan-2  H23   0.020
 39P  plan-3  N1    0.020
 39P  plan-3  N2    0.020
 39P  plan-3  C3    0.020
 39P  plan-3  N4    0.020
 39P  plan-3  C5    0.020
 39P  plan-3  C6    0.020
 39P  plan-3  C7    0.020
 39P  plan-3  C8    0.020
 39P  plan-3  C9    0.020
 39P  plan-3  C10   0.020
 39P  plan-3  C16   0.020
 39P  plan-3  N17   0.020
 39P  plan-3  H3    0.020
 39P  plan-3  H9    0.020
 39P  plan-4  C8    0.020
 39P  plan-4  C10   0.020
 39P  plan-4  O11   0.020
 39P  plan-4  N12   0.020
 39P  plan-4  C13   0.020
 39P  plan-4  HN12  0.020
 39P  plan-5  C22   0.020
 39P  plan-5  C24   0.020
 39P  plan-5  O25   0.020
 39P  plan-5  N26   0.020
 39P  plan-5  C27   0.020
 39P  plan-5  HN26  0.020

