# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 12:39:00 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23
#
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
 2KC  2KC  3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol  ligand  50  27  .  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_2KC
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
 2KC  N1    N   NT    0  -0.469   2.4511   0.7258  -0.9170
 2KC  C2    C   CH2   0  -0.298   2.1852   2.0522  -1.4678
 2KC  C3    C   CH2   0  -0.432   1.8566   3.0638  -0.3809
 2KC  C4    C   CT    0   0.068   2.9375   3.1539   0.6993
 2KC  C5    C   CH2   0  -0.423   3.2128   1.7311   1.1921
 2KC  C6    C   CH2   0  -0.291   3.5334   0.7681   0.0627
 2KC  N7    N   N     0  -0.278   2.0597  -4.6598   0.1128
 2KC  C8    C   CR16  0   0.070   0.9704  -4.3399   0.7315
 2KC  N9    N   N     0  -0.501   0.3540  -3.1423   0.7814
 2KC  C10   C   CR6   0   0.470   0.9020  -2.1473   0.1181
 2KC  C11   C   CR56  0   0.312   2.0780  -2.3671  -0.6636
 2KC  C12   C   CR5   0  -0.043   2.8949  -1.6313  -1.5188
 2KC  C13   C   CR15  0  -0.374   3.9170  -2.5021  -1.9273
 2KC  C14   C   CR15  0  -0.043   3.7113  -3.7379  -1.3446
 2KC  C16   C   CH2   0  -0.367   2.7327  -0.2203  -1.9911
 2KC  N17   N   N     0  -0.353   2.6025  -3.6460  -0.5882
 2KC  C18   C   CR6   0   0.392  -0.7908  -0.4375   0.7137
 2KC  C19   C   CR16  0  -0.408  -1.5503  -1.1347   1.6480
 2KC  C20   C   CR6   0   0.398  -2.7065  -0.5548   2.1655
 2KC  C21   C   CR16  0  -0.388  -3.1176   0.7163   1.7744
 2KC  C22   C   CR6   0  -0.080  -2.3415   1.3862   0.8416
 2KC  C23   C   CR16  0  -0.372  -1.1983   0.8383   0.2981
 2KC  O24   O   OH1   0  -0.627  -3.3960  -1.2802   3.0626
 2KC  C25   C   CH3   0  -0.662   4.2129   3.7956   0.1407
 2KC  N26   N   NH2   0  -0.786   2.3928   3.9203   1.8176
 2KC  BR27  BR  BR    0  -0.039  -2.8741   3.1101   0.2849
 2KC  H28   H   HCH2  0   0.219   3.0443   2.4019  -2.0597
 2KC  H29   H   HCH2  0   0.249   1.3450   1.9739  -2.1620
 2KC  H30   H   HCH2  0   0.238   1.7005   4.0406  -0.8484
 2KC  H31   H   HCH2  0   0.226   0.9145   2.7937   0.1039
 2KC  H32   H   HCH2  0   0.235   4.0427   1.7297   1.9048
 2KC  H33   H   HCH2  0   0.228   2.3307   1.3701   1.7290
 2KC  H34   H   HCH2  0   0.215   4.4816   1.0432  -0.4231
 2KC  H35   H   HCH2  0   0.256   3.6769  -0.2324   0.4739
 2KC  H36   H   HCR6  0   0.275   0.5059  -5.1423   1.2912
 2KC  H37   H   HCR5  0   0.259   4.7300  -2.2543  -2.5922
 2KC  H38   H   HCR5  0   0.290   4.2615  -4.6609  -1.4179
 2KC  H39   H   HNH1  0   0.446   1.0095  -0.1729  -0.2629
 2KC  H40   H   HCH2  0   0.240   3.6404   0.0653  -2.5420
 2KC  H41   H   HCH2  0   0.263   1.9059  -0.1598  -2.7060
 2KC  H42   H   HCR6  0   0.298  -1.2568  -2.1191   1.9745
 2KC  H43   H   HCR6  0   0.292  -4.0147   1.1608   2.1871
 2KC  H44   H   HCR6  0   0.279  -0.6292   1.3702  -0.4522
 2KC  H45   H   HOH1  0   0.479  -4.1733  -0.7986   3.3669
 2KC  H46   H   HCH3  0   0.227   4.0143   4.8210  -0.1792
 2KC  H47   H   HCH3  0   0.221   4.6242   3.2634  -0.7177
 2KC  H48   H   HCH3  0   0.226   4.9917   3.8300   0.9060
 2KC  H49   H   HNH2  0   0.337   2.2070   4.8698   1.5120
 2KC  H50   H   HNH2  0   0.337   3.1013   4.0086   2.5388
 2KC  N15   N   NH1   0  -0.810   0.3888  -0.9026   0.1406

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
 2KC  BR27  C22  single    1.888  0.020  1.888
 2KC  C21   C22  aromatic  1.386  0.020  1.386
 2KC  C21   C20  aromatic  1.392  0.020  1.392
 2KC  C22   C23  aromatic  1.379  0.020  1.379
 2KC  O24   C20  single    1.344  0.020  1.344
 2KC  C20   C19  aromatic  1.393  0.020  1.393
 2KC  C23   C18  aromatic  1.402  0.020  1.402
 2KC  C19   C18  aromatic  1.391  0.020  1.391
 2KC  C18   N15  single    1.391  0.020  1.391
 2KC  N15   C10  single    1.347  0.020  1.347
 2KC  N9    C10  aromatic  1.315  0.020  1.315
 2KC  N9    C8   aromatic  1.348  0.020  1.348
 2KC  C10   C11  aromatic  1.429  0.020  1.429
 2KC  C8    N7   aromatic  1.293  0.020  1.293
 2KC  C11   N17  aromatic  1.384  0.020  1.384
 2KC  C11   C12  aromatic  1.393  0.020  1.393
 2KC  N7    N17  aromatic  1.347  0.020  1.347
 2KC  C5    C6   single    1.518  0.020  1.518
 2KC  C5    C4   single    1.531  0.020  1.531
 2KC  C6    N1   single    1.460  0.020  1.460
 2KC  N1    C16  single    1.459  0.020  1.459
 2KC  N1    C2   single    1.461  0.020  1.461
 2KC  C16   C12  single    1.497  0.020  1.497
 2KC  N17   C14  aromatic  1.345  0.020  1.345
 2KC  C12   C13  aromatic  1.404  0.020  1.404
 2KC  N26   C4   single    1.461  0.020  1.461
 2KC  C4    C3   single    1.531  0.020  1.531
 2KC  C4    C25  single    1.533  0.020  1.533
 2KC  C14   C13  aromatic  1.382  0.020  1.382
 2KC  C3    C2   single    1.521  0.020  1.521
 2KC  C2    H28  single    0.970  0.020  1.090
 2KC  C2    H29  single    0.970  0.020  1.090
 2KC  C3    H30  single    0.970  0.020  1.090
 2KC  C3    H31  single    0.970  0.020  1.090
 2KC  C5    H32  single    0.970  0.020  1.090
 2KC  C5    H33  single    0.970  0.020  1.090
 2KC  C6    H35  single    0.970  0.020  1.090
 2KC  C6    H34  single    0.970  0.020  1.090
 2KC  C8    H36  single    0.930  0.020  1.080
 2KC  C13   H37  single    0.930  0.020  1.080
 2KC  C14   H38  single    0.930  0.020  1.080
 2KC  N15   H39  single    0.860  0.020  1.020
 2KC  C16   H41  single    0.970  0.020  1.090
 2KC  C16   H40  single    0.970  0.020  1.090
 2KC  C19   H42  single    0.930  0.020  1.080
 2KC  C21   H43  single    0.930  0.020  1.080
 2KC  C23   H44  single    0.930  0.020  1.080
 2KC  O24   H45  single    0.850  0.020  0.980
 2KC  C25   H46  single    0.970  0.020  1.090
 2KC  C25   H48  single    0.970  0.020  1.090
 2KC  C25   H47  single    0.970  0.020  1.090
 2KC  N26   H50  single    0.890  0.020  1.040
 2KC  N26   H49  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
 2KC  C16   N1   C6   111.69  3.000
 2KC  C16   N1   C2   110.27  3.000
 2KC  C6    N1   C2   111.20  3.000
 2KC  H29   C2   H28  106.34  3.000
 2KC  H29   C2   C3   109.60  3.000
 2KC  H28   C2   C3   109.98  3.000
 2KC  H29   C2   N1   108.33  3.000
 2KC  H28   C2   N1   110.45  3.000
 2KC  C3    C2   N1   111.95  3.000
 2KC  H31   C3   H30  106.69  3.000
 2KC  H31   C3   C4   108.06  3.000
 2KC  H30   C3   C4   110.46  3.000
 2KC  H31   C3   C2   109.80  3.000
 2KC  H30   C3   C2   108.62  3.000
 2KC  C4    C3   C2   113.01  3.000
 2KC  N26   C4   C25  111.69  3.000
 2KC  C25   C4   C5   110.90  3.000
 2KC  N26   C4   C5   107.95  3.000
 2KC  C25   C4   C3   110.79  3.000
 2KC  N26   C4   C3   107.93  3.000
 2KC  C5    C4   C3   107.42  3.000
 2KC  H33   C5   H32  106.95  3.000
 2KC  H33   C5   C6   109.03  3.000
 2KC  H32   C5   C6   108.88  3.000
 2KC  H33   C5   C4   108.64  3.000
 2KC  H32   C5   C4   110.32  3.000
 2KC  C6    C5   C4   112.83  3.000
 2KC  H35   C6   H34  106.39  3.000
 2KC  H34   C6   C5   110.60  3.000
 2KC  H35   C6   C5   109.21  3.000
 2KC  H34   C6   N1   110.47  3.000
 2KC  H35   C6   N1   108.89  3.000
 2KC  C5    C6   N1   111.15  3.000
 2KC  N17   N7   C8   113.73  3.000
 2KC  H36   C8   N9   116.30  3.000
 2KC  H36   C8   N7   115.17  3.000
 2KC  N9    C8   N7   128.53  3.000
 2KC  C10   N9   C8   117.57  3.000
 2KC  N15   C10  C11  117.70  3.000
 2KC  C11   C10  N9   120.15  3.000
 2KC  N15   C10  N9   122.14  3.000
 2KC  N17   C11  C12  107.41  3.000
 2KC  C12   C11  C10  137.49  3.000
 2KC  N17   C11  C10  115.09  3.000
 2KC  C16   C12  C13  124.89  3.000
 2KC  C13   C12  C11  106.14  3.000
 2KC  C16   C12  C11  128.92  3.000
 2KC  H37   C13  C14  125.27  3.000
 2KC  H37   C13  C12  125.84  3.000
 2KC  C14   C13  C12  108.89  3.000
 2KC  H38   C14  N17  121.18  3.000
 2KC  H38   C14  C13  131.43  3.000
 2KC  N17   C14  C13  107.38  3.000
 2KC  H41   C16  H40  106.37  3.000
 2KC  H40   C16  C12  108.27  3.000
 2KC  H41   C16  C12  109.88  3.000
 2KC  H40   C16  N1   111.08  3.000
 2KC  H41   C16  N1   107.41  3.000
 2KC  C12   C16  N1   113.58  3.000
 2KC  C14   N17  C11  110.16  3.000
 2KC  C14   N17  N7   124.99  3.000
 2KC  C11   N17  N7   124.82  3.000
 2KC  C23   C18  C19  119.75  3.000
 2KC  C19   C18  N15  124.88  3.000
 2KC  C23   C18  N15  115.36  3.000
 2KC  H42   C19  C20  119.58  3.000
 2KC  H42   C19  C18  120.82  3.000
 2KC  C20   C19  C18  119.60  3.000
 2KC  O24   C20  C21  121.93  3.000
 2KC  O24   C20  C19  116.68  3.000
 2KC  C21   C20  C19  121.39  3.000
 2KC  H43   C21  C22  121.47  3.000
 2KC  H43   C21  C20  120.82  3.000
 2KC  C22   C21  C20  117.71  3.000
 2KC  BR27  C22  C23  118.70  3.000
 2KC  C23   C22  C21  122.50  3.000
 2KC  BR27  C22  C21  118.80  3.000
 2KC  H44   C23  C22  120.93  3.000
 2KC  H44   C23  C18  120.01  3.000
 2KC  C22   C23  C18  119.04  3.000
 2KC  H45   O24  C20  110.78  3.000
 2KC  H48   C25  H47  107.34  3.000
 2KC  H47   C25  H46  107.23  3.000
 2KC  H48   C25  H46  107.77  3.000
 2KC  H47   C25  C4   113.35  3.000
 2KC  H48   C25  C4   110.55  3.000
 2KC  H46   C25  C4   110.38  3.000
 2KC  H50   N26  H49  105.10  3.000
 2KC  H49   N26  C4   109.18  3.000
 2KC  H50   N26  C4   109.23  3.000
 2KC  H39   N15  C18  115.56  3.000
 2KC  H39   N15  C10  114.51  3.000
 2KC  C18   N15  C10  129.71  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
 2KC  CONST_01  C10   N9   C8   N7      0.00   0.0  0
 2KC  CONST_02  C10   C11  N17  N7      0.00   0.0  0
 2KC  CONST_03  C12   C11  N17  N7    180.00   0.0  0
 2KC  CONST_04  C13   C14  N17  N7    180.00   0.0  0
 2KC  CONST_05  C11   C10  N9   C8      0.00   0.0  0
 2KC  CONST_06  C11   N17  N7   C8      0.00   0.0  0
 2KC  CONST_07  C14   N17  N7   C8    180.00   0.0  0
 2KC  CONST_08  N17   C11  C10  N9      0.00   0.0  0
 2KC  CONST_09  C12   C11  C10  N9    180.00   0.0  0
 2KC  CONST_10  N17   N7   C8   N9      0.00   0.0  0
 2KC  CONST_11  C14   N17  C11  C10   180.00   0.0  0
 2KC  CONST_12  C13   C12  C11  C10   180.00   0.0  0
 2KC  CONST_13  C13   C14  N17  C11     0.00   0.0  0
 2KC  CONST_14  C14   C13  C12  C11     0.00   0.0  0
 2KC  CONST_15  C14   N17  C11  C12     0.00   0.0  0
 2KC  CONST_16  N17   C14  C13  C12     0.00   0.0  0
 2KC  CONST_17  N17   C11  C12  C13     0.00   0.0  0
 2KC  CONST_18  C21   C22  C23  C18     0.00   0.0  0
 2KC  CONST_19  C21   C20  C19  C18     0.00   0.0  0
 2KC  CONST_20  C22   C21  C20  C19     0.00   0.0  0
 2KC  CONST_21  C22   C23  C18  C19     0.00   0.0  0
 2KC  CONST_22  C23   C22  C21  C20     0.00   0.0  0
 2KC  CONST_23  C23   C18  C19  C20     0.00   0.0  0
 2KC  CONST_24  N15   C10  N9   C8    180.00   0.0  0
 2KC  CONST_25  C16   C12  C11  C10     0.00   0.0  0
 2KC  CONST_26  N15   C10  C11  C12     0.00   0.0  0
 2KC  CONST_27  C16   C12  C13  C14   180.00   0.0  0
 2KC  CONST_28  C22   C23  C18  N15   180.00   0.0  0
 2KC  CONST_29  C20   C19  C18  N15   180.00   0.0  0
 2KC  CONST_30  N17   C11  C10  N15   180.00   0.0  0
 2KC  CONST_31  N17   C11  C12  C16   180.00   0.0  0
 2KC  CONST_32  BR27  C22  C23  C18   180.00   0.0  0
 2KC  CONST_33  O24   C20  C19  C18   180.00   0.0  0
 2KC  CONST_34  BR27  C22  C21  C20   180.00   0.0  0
 2KC  CONST_35  O24   C20  C21  C22   180.00   0.0  0
 2KC  CONST_36  H38   C14  N17  N7      0.00   0.0  0
 2KC  CONST_37  H36   C8   N9   C10   180.00   0.0  0
 2KC  CONST_38  H37   C13  C12  C11   180.00   0.0  0
 2KC  CONST_39  H43   C21  C20  C19   180.00   0.0  0
 2KC  CONST_40  H44   C23  C18  C19   180.00   0.0  0
 2KC  CONST_41  H42   C19  C20  C21   180.00   0.0  0
 2KC  Var_01    C4    C5   C6   N1    -57.46  30.0  1
 2KC  Var_02    C4    C3   C2   N1     55.19  30.0  1
 2KC  Var_03    C5    C6   N1   C2     57.73  30.0  1
 2KC  Var_04    C6    N1   C2   C3    -56.78  30.0  1
 2KC  Var_05    C11   C12  C16  N1     48.35  30.0  2
 2KC  Var_06    C12   C16  N1   C2   -174.80  30.0  3
 2KC  Var_07    C18   N15  C10  N9     -5.87  30.0  1
 2KC  Var_08    C23   C18  N15  C10  -165.54  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
 2KC  chir_01  C4  C5  C3  C25  positiv

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
 2KC  plan-1  C18   0.020
 2KC  plan-1  C19   0.020
 2KC  plan-1  C20   0.020
 2KC  plan-1  C21   0.020
 2KC  plan-1  C22   0.020
 2KC  plan-1  C23   0.020
 2KC  plan-1  O24   0.020
 2KC  plan-1  BR27  0.020
 2KC  plan-1  H42   0.020
 2KC  plan-1  H43   0.020
 2KC  plan-1  H44   0.020
 2KC  plan-1  N15   0.020
 2KC  plan-2  N7    0.020
 2KC  plan-2  C8    0.020
 2KC  plan-2  N9    0.020
 2KC  plan-2  C10   0.020
 2KC  plan-2  C11   0.020
 2KC  plan-2  C12   0.020
 2KC  plan-2  C13   0.020
 2KC  plan-2  C14   0.020
 2KC  plan-2  C16   0.020
 2KC  plan-2  N17   0.020
 2KC  plan-2  H36   0.020
 2KC  plan-2  H37   0.020
 2KC  plan-2  H38   0.020
 2KC  plan-2  N15   0.020

