# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:31:46 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-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)NC4CC4)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
 38P  38P  4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide  ligand  56  30  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_38P
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
 38P  N1    N  N     0  -0.364   2.1598   1.4398   0.4586
 38P  N2    N  N     0  -0.277   1.5127   2.4820   1.0188
 38P  C3    C  CR16  0   0.064   0.2473   2.2729   1.1880
 38P  N4    N  N     0  -0.480  -0.4754   1.1809   0.8723
 38P  C5    C  CR6   0   0.472   0.1591   0.1774   0.3099
 38P  C6    C  CR56  0   0.342   1.5636   0.2536   0.0665
 38P  C7    C  CR5   0  -0.043   2.5457  -0.5643  -0.4773
 38P  C8    C  CR5   0  -0.137   3.7473   0.1717  -0.3895
 38P  C9    C  CR15  0  -0.043   3.4701   1.4025   0.1928
 38P  C10   C  C     0   0.491   5.0824  -0.2429  -0.8747
 38P  O11   O  O     0  -0.495   5.2284  -0.9649  -1.8547
 38P  N12   N  NH1   0  -0.650   6.1201   0.2530  -0.1797
 38P  C13   C  CH2   0  -0.236   7.5003  -0.0112  -0.5295
 38P  C14   C  CH2   0  -0.470   8.4336   0.9412   0.2013
 38P  C15   C  CH3   0  -0.665   9.8897   0.6825  -0.1568
 38P  C16   C  CH3   0  -0.827   2.3601  -1.9596  -0.9813
 38P  N17   N  NH1   0  -0.783  -0.5114  -0.9363  -0.0375
 38P  C18   C  CR6   0   0.303  -1.8861  -1.1744   0.1597
 38P  C19   C  CR6   0   0.073  -2.2717  -2.3964   0.7229
 38P  C20   C  CR16  0  -0.297  -3.6323  -2.6399   0.8792
 38P  C21   C  CR16  0  -0.287  -4.5836  -1.7017   0.5151
 38P  C22   C  CR6   0  -0.057  -4.1878  -0.4882  -0.0406
 38P  C23   C  CR16  0  -0.281  -2.8340  -0.2416  -0.2342
 38P  C24   C  C     0   0.539  -5.1583   0.5540  -0.4955
 38P  O25   O  O     0  -0.481  -4.8592   1.3646  -1.3601
 38P  N26   N  NH1   0  -0.661  -6.3651   0.5410   0.1019
 38P  C27   C  CH1   0  -0.080  -7.3834   1.4803  -0.2343
 38P  C28   C  CH2   0  -0.512  -8.7964   0.9946  -0.2377
 38P  C29   C  CH2   0  -0.482  -8.1129   1.3221  -1.5295
 38P  C30   C  CH3   0  -0.753  -1.2530  -3.4137   1.1387
 38P  H3    H  HCR6  0   0.277  -0.2956   3.0920   1.6431
 38P  H9    H  HCR5  0   0.304   4.1032   2.2494   0.4015
 38P  HN12  H  HNH1  0   0.403   5.9406   0.6989   0.7057
 38P  H13   H  HCH2  0   0.228   7.7660  -1.0466  -0.2905
 38P  H13A  H  HCH2  0   0.234   7.6220   0.1068  -1.6080
 38P  H14   H  HCH2  0   0.232   8.1669   1.9712  -0.0488
 38P  H14A  H  HCH2  0   0.230   8.2952   0.8334   1.2813
 38P  H15   H  HCH3  0   0.223  10.1869  -0.3362   0.0971
 38P  H15A  H  HCH3  0   0.223  10.0639   0.8229  -1.2247
 38P  H15B  H  HCH3  0   0.236  10.5521   1.3631   0.3772
 38P  H16   H  HCH3  0   0.257   1.6918  -1.9958  -1.8443
 38P  H16A  H  HCH3  0   0.283   3.3039  -2.3933  -1.2956
 38P  H16B  H  HCH3  0   0.244   1.9518  -2.6144  -0.2078
 38P  HN17  H  HNH1  0   0.433   0.0228  -1.7001  -0.4198
 38P  H20   H  HCR6  0   0.262  -3.9531  -3.5840   1.3010
 38P  H21   H  HCR6  0   0.259  -5.6301  -1.9446   0.6462
 38P  H23   H  HCR6  0   0.268  -2.5195   0.6827  -0.6958
 38P  HN26  H  HNH1  0   0.406  -6.4980  -0.0182   0.9290
 38P  H27   H  HCH1  0   0.268  -7.2096   2.4952   0.1104
 38P  H28   H  HCH2  0   0.258  -8.9691  -0.0496  -0.0095
 38P  H28A  H  HCH2  0   0.260  -9.5584   1.6664   0.1343
 38P  H29   H  HCH2  0   0.256  -8.4003   2.2239  -2.0541
 38P  H29A  H  HCH2  0   0.256  -7.8225   0.4995  -2.1698
 38P  H30   H  HCH3  0   0.257  -0.5018  -2.9807   1.8009
 38P  H30A  H  HCH3  0   0.265  -1.7239  -4.2436   1.6616
 38P  H30B  H  HCH3  0   0.254  -0.7241  -3.8326   0.2790

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
 38P  C6   N1    aromatic  1.384  0.020  1.384
 38P  N1   N2    aromatic  1.349  0.020  1.349
 38P  N1   C9    aromatic  1.338  0.020  1.338
 38P  C3   N2    aromatic  1.294  0.020  1.294
 38P  N4   C3    aromatic  1.347  0.020  1.347
 38P  C3   H3    single    0.930  0.020  1.080
 38P  C5   N4    aromatic  1.314  0.020  1.314
 38P  N17  C5    single    1.346  0.020  1.346
 38P  C5   C6    aromatic  1.427  0.020  1.427
 38P  C6   C7    aromatic  1.389  0.020  1.389
 38P  C16  C7    single    1.495  0.020  1.495
 38P  C7   C8    aromatic  1.412  0.020  1.412
 38P  C8   C10   single    1.480  0.020  1.480
 38P  C8   C9    aromatic  1.390  0.020  1.390
 38P  C9   H9    single    0.930  0.020  1.080
 38P  O11  C10   double    1.226  0.020  1.226
 38P  C10  N12   single    1.344  0.020  1.344
 38P  N12  C13   single    1.448  0.020  1.448
 38P  N12  HN12  single    0.860  0.020  1.020
 38P  C13  C14   single    1.520  0.020  1.520
 38P  C13  H13   single    0.970  0.020  1.090
 38P  C13  H13A  single    0.970  0.020  1.090
 38P  C15  C14   single    1.522  0.020  1.522
 38P  C14  H14   single    0.970  0.020  1.090
 38P  C14  H14A  single    0.970  0.020  1.090
 38P  C15  H15   single    0.970  0.020  1.090
 38P  C15  H15A  single    0.970  0.020  1.090
 38P  C15  H15B  single    0.970  0.020  1.090
 38P  C16  H16   single    0.970  0.020  1.090
 38P  C16  H16A  single    0.970  0.020  1.090
 38P  C16  H16B  single    0.970  0.020  1.090
 38P  C18  N17   single    1.409  0.020  1.409
 38P  N17  HN17  single    0.860  0.020  1.020
 38P  C23  C18   aromatic  1.387  0.020  1.387
 38P  C19  C18   aromatic  1.400  0.020  1.400
 38P  C20  C19   aromatic  1.391  0.020  1.391
 38P  C19  C30   single    1.499  0.020  1.499
 38P  C21  C20   aromatic  1.385  0.020  1.385
 38P  C20  H20   single    0.930  0.020  1.080
 38P  C21  C22   aromatic  1.392  0.020  1.392
 38P  C21  H21   single    0.930  0.020  1.080
 38P  C24  C22   single    1.495  0.020  1.495
 38P  C22  C23   aromatic  1.390  0.020  1.390
 38P  C23  H23   single    0.930  0.020  1.080
 38P  N26  C24   single    1.347  0.020  1.347
 38P  C24  O25   double    1.222  0.020  1.222
 38P  C27  N26   single    1.426  0.020  1.426
 38P  N26  HN26  single    0.860  0.020  1.020
 38P  C29  C27   single    1.495  0.020  1.495
 38P  C27  C28   single    1.494  0.020  1.494
 38P  C27  H27   single    0.970  0.020  1.090
 38P  C29  C28   single    1.498  0.020  1.498
 38P  C28  H28   single    0.970  0.020  1.090
 38P  C28  H28A  single    0.970  0.020  1.090
 38P  C29  H29   single    0.970  0.020  1.090
 38P  C29  H29A  single    0.970  0.020  1.090
 38P  C30  H30   single    0.970  0.020  1.090
 38P  C30  H30A  single    0.970  0.020  1.090
 38P  C30  H30B  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
 38P  C9    N1   C6    109.98  3.000
 38P  C9    N1   N2    125.04  3.000
 38P  C6    N1   N2    124.97  3.000
 38P  C3    N2   N1    113.50  3.000
 38P  H3    C3   N4    116.28  3.000
 38P  H3    C3   N2    115.03  3.000
 38P  N4    C3   N2    128.70  3.000
 38P  C5    N4   C3    117.41  3.000
 38P  N17   C5   C6    119.37  3.000
 38P  C6    C5   N4    120.49  3.000
 38P  N17   C5   N4    120.14  3.000
 38P  C7    C6   C5    136.97  3.000
 38P  C7    C6   N1    108.12  3.000
 38P  C5    C6   N1    114.92  3.000
 38P  C16   C7   C8    127.81  3.000
 38P  C8    C7   C6    105.69  3.000
 38P  C16   C7   C6    126.42  3.000
 38P  C10   C8   C9    124.44  3.000
 38P  C9    C8   C7    108.54  3.000
 38P  C10   C8   C7    126.97  3.000
 38P  H9    C9   C8    131.30  3.000
 38P  H9    C9   N1    121.00  3.000
 38P  C8    C9   N1    107.66  3.000
 38P  N12   C10  O11   122.60  3.000
 38P  N12   C10  C8    115.07  3.000
 38P  O11   C10  C8    122.32  3.000
 38P  HN12  N12  C13   117.57  3.000
 38P  HN12  N12  C10   118.71  3.000
 38P  C13   N12  C10   122.94  3.000
 38P  H13A  C13  H13   106.90  3.000
 38P  H13A  C13  C14   109.80  3.000
 38P  H13   C13  C14   109.78  3.000
 38P  H13A  C13  N12   108.97  3.000
 38P  H13   C13  N12   110.54  3.000
 38P  C14   C13  N12   110.77  3.000
 38P  H14A  C14  H14   106.73  3.000
 38P  H14A  C14  C15   109.67  3.000
 38P  H14   C14  C15   109.86  3.000
 38P  H14A  C14  C13   109.58  3.000
 38P  H14   C14  C13   109.30  3.000
 38P  C15   C14  C13   111.58  3.000
 38P  H15B  C15  H15A  107.59  3.000
 38P  H15B  C15  H15   107.67  3.000
 38P  H15A  C15  H15   107.72  3.000
 38P  H15B  C15  C14   111.11  3.000
 38P  H15A  C15  C14   111.18  3.000
 38P  H15   C15  C14   111.38  3.000
 38P  H16B  C16  H16A  106.89  3.000
 38P  H16B  C16  H16   108.11  3.000
 38P  H16A  C16  H16   106.86  3.000
 38P  H16B  C16  C7    111.53  3.000
 38P  H16A  C16  C7    111.26  3.000
 38P  H16   C16  C7    111.92  3.000
 38P  HN17  N17  C18   116.26  3.000
 38P  HN17  N17  C5    117.46  3.000
 38P  C18   N17  C5    126.15  3.000
 38P  C23   C18  C19   120.87  3.000
 38P  C19   C18  N17   118.20  3.000
 38P  C23   C18  N17   120.89  3.000
 38P  C30   C19  C20   120.99  3.000
 38P  C30   C19  C18   121.14  3.000
 38P  C20   C19  C18   117.88  3.000
 38P  H20   C20  C21   119.32  3.000
 38P  H20   C20  C19   119.10  3.000
 38P  C21   C20  C19   121.58  3.000
 38P  H21   C21  C22   121.26  3.000
 38P  H21   C21  C20   118.70  3.000
 38P  C22   C21  C20   120.02  3.000
 38P  C24   C22  C23   117.80  3.000
 38P  C23   C22  C21   119.16  3.000
 38P  C24   C22  C21   122.99  3.000
 38P  H23   C23  C22   119.67  3.000
 38P  H23   C23  C18   119.87  3.000
 38P  C22   C23  C18   120.46  3.000
 38P  N26   C24  O25   122.65  3.000
 38P  O25   C24  C22   121.24  3.000
 38P  N26   C24  C22   116.11  3.000
 38P  HN26  N26  C27   117.73  3.000
 38P  HN26  N26  C24   119.20  3.000
 38P  C27   N26  C24   121.95  3.000
 38P  H27   C27  C29   116.88  3.000
 38P  H27   C27  C28   117.12  3.000
 38P  C29   C27  C28    60.14  3.000
 38P  H27   C27  N26   115.25  3.000
 38P  C28   C27  N26   117.51  3.000
 38P  C29   C27  N26   118.90  3.000
 38P  H28A  C28  H28   114.46  3.000
 38P  H28A  C28  C29   118.83  3.000
 38P  H28   C28  C29   117.74  3.000
 38P  H28A  C28  C27   117.61  3.000
 38P  H28   C28  C27   117.63  3.000
 38P  C29   C28  C27    59.95  3.000
 38P  H29A  C29  H29   114.70  3.000
 38P  H29A  C29  C28   117.81  3.000
 38P  H29   C29  C28   118.63  3.000
 38P  H29A  C29  C27   117.52  3.000
 38P  H29   C29  C27   117.48  3.000
 38P  C28   C29  C27    59.90  3.000
 38P  H30B  C30  H30A  107.17  3.000
 38P  H30B  C30  H30   107.24  3.000
 38P  H30A  C30  H30   108.00  3.000
 38P  H30B  C30  C19   111.77  3.000
 38P  H30A  C30  C19   110.92  3.000
 38P  H30   C30  C19   111.53  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
 38P  CONST_01  N4    C5   C6   N1      0.00   0.0  0
 38P  CONST_02  C8    C7   C6   N1      0.00   0.0  0
 38P  CONST_03  N4    C3   N2   N1      0.00   0.0  0
 38P  CONST_04  C7    C8   C9   N1      0.00   0.0  0
 38P  CONST_05  C5    C6   N1   N2      0.00   0.0  0
 38P  CONST_06  C7    C6   N1   N2    180.00   0.0  0
 38P  CONST_07  C8    C9   N1   N2    180.00   0.0  0
 38P  CONST_08  C5    N4   C3   N2      0.00   0.0  0
 38P  CONST_09  C6    N1   N2   C3      0.00   0.0  0
 38P  CONST_10  C9    N1   N2   C3    180.00   0.0  0
 38P  CONST_11  C6    C5   N4   C3      0.00   0.0  0
 38P  CONST_12  C7    C6   C5   N4    180.00   0.0  0
 38P  CONST_13  C9    N1   C6   C5    180.00   0.0  0
 38P  CONST_14  C8    C7   C6   C5    180.00   0.0  0
 38P  CONST_15  C8    C9   N1   C6      0.00   0.0  0
 38P  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 38P  CONST_17  C9    N1   C6   C7      0.00   0.0  0
 38P  CONST_18  C21   C22  C23  C18     0.00   0.0  0
 38P  CONST_19  C21   C20  C19  C18     0.00   0.0  0
 38P  CONST_20  C22   C23  C18  C19     0.00   0.0  0
 38P  CONST_21  C22   C21  C20  C19     0.00   0.0  0
 38P  CONST_22  C23   C18  C19  C20     0.00   0.0  0
 38P  CONST_23  C23   C22  C21  C20     0.00   0.0  0
 38P  CONST_24  N17   C5   C6   N1    180.00   0.0  0
 38P  CONST_25  C16   C7   C6   N1    180.00   0.0  0
 38P  CONST_26  C10   C8   C9   N1    180.00   0.0  0
 38P  CONST_27  N17   C5   N4   C3    180.00   0.0  0
 38P  CONST_28  C16   C7   C6   C5      0.00   0.0  0
 38P  CONST_29  C10   C8   C7   C6    180.00   0.0  0
 38P  CONST_30  N17   C5   C6   C7      0.00   0.0  0
 38P  CONST_31  C16   C7   C8   C9    180.00   0.0  0
 38P  CONST_32  C22   C23  C18  N17   180.00   0.0  0
 38P  CONST_33  C20   C19  C18  N17   180.00   0.0  0
 38P  CONST_34  C24   C22  C23  C18   180.00   0.0  0
 38P  CONST_35  C24   C22  C21  C20   180.00   0.0  0
 38P  CONST_36  C30   C19  C20  C21   180.00   0.0  0
 38P  CONST_37  C30   C19  C18  C23   180.00   0.0  0
 38P  CONST_38  H3    C3   N2   N1    180.00   0.0  0
 38P  CONST_39  H9    C9   N1   N2      0.00   0.0  0
 38P  CONST_40  H20   C20  C19  C18   180.00   0.0  0
 38P  CONST_41  H23   C23  C18  C19   180.00   0.0  0
 38P  CONST_42  H21   C21  C20  C19   180.00   0.0  0
 38P  CONST_43  C27   N26  C24  C22   180.00   0.0  0
 38P  CONST_44  C13   N12  C10  C8    180.00   0.0  0
 38P  CONST_45  C27   N26  C24  O25     0.00   0.0  0
 38P  CONST_46  HN12  N12  C10  C8      0.00   0.0  0
 38P  CONST_47  HN26  N26  C24  C22     0.00   0.0  0
 38P  CONST_48  C13   N12  C10  O11     0.00   0.0  0
 38P  Var_01    C18   N17  C5   N4     -1.06  30.0  1
 38P  Var_02    C23   C18  N17  C5     49.98  30.0  3
 38P  Var_03    C28   C29  C27  N26   106.95  30.0  1
 38P  Var_04    H28   C28  C29  C27  -107.53  30.0  1
 38P  Var_05    O11   C10  C8   C7     31.31  30.0  2
 38P  Var_06    N26   C24  C22  C21    25.48  30.0  2
 38P  Var_07    C29   C27  N26  C24    74.24  30.0  1
 38P  Var_08    H16   C16  C7   C6     64.15  30.0  2
 38P  Var_09    H30   C30  C19  C18    52.76  30.0  2
 38P  Var_10    C14   C13  N12  C10   165.83  30.0  3
 38P  Var_11    C15   C14  C13  N12  -179.81  30.0  3
 38P  Var_12    H15   C15  C14  C13   -59.47  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
 38P  chir_01  C27  N26  C29  C28  both

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
 38P  plan-1  N17   0.020
 38P  plan-1  C18   0.020
 38P  plan-1  C19   0.020
 38P  plan-1  C20   0.020
 38P  plan-1  C21   0.020
 38P  plan-1  C22   0.020
 38P  plan-1  C23   0.020
 38P  plan-1  C24   0.020
 38P  plan-1  C30   0.020
 38P  plan-1  H20   0.020
 38P  plan-1  H21   0.020
 38P  plan-1  H23   0.020
 38P  plan-2  N1    0.020
 38P  plan-2  N2    0.020
 38P  plan-2  C3    0.020
 38P  plan-2  N4    0.020
 38P  plan-2  C5    0.020
 38P  plan-2  C6    0.020
 38P  plan-2  C7    0.020
 38P  plan-2  C8    0.020
 38P  plan-2  C9    0.020
 38P  plan-2  C10   0.020
 38P  plan-2  C16   0.020
 38P  plan-2  N17   0.020
 38P  plan-2  H3    0.020
 38P  plan-2  H9    0.020
 38P  plan-3  C22   0.020
 38P  plan-3  C24   0.020
 38P  plan-3  O25   0.020
 38P  plan-3  N26   0.020
 38P  plan-3  C27   0.020
 38P  plan-3  HN26  0.020
 38P  plan-4  C8    0.020
 38P  plan-4  C10   0.020
 38P  plan-4  O11   0.020
 38P  plan-4  N12   0.020
 38P  plan-4  C13   0.020
 38P  plan-4  HN12  0.020

