# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 07:03:22 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(Nc2nc(cn3c(cnc23)c4c[nH]nc4)C5CC5)ccc1C(=O)N6CCOCC6
#
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
 58V  58V  (2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone  ligand  55  33  .  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_58V
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
 58V  C4   C   CR16  0  -0.262  -2.5495  -0.9673  -0.6591
 58V  C5   C   CR16  0  -0.308  -1.1908  -0.7389  -0.5193
 58V  C25  C   CR16  0  -0.321  -1.6702   1.5660  -0.0135
 58V  C24  C   CR15  0  -0.000   7.4852   1.0532   1.2204
 58V  C21  C   CR15  0  -0.102   7.2598  -0.1704  -0.5941
 58V  C18  C   CR15  0  -0.250   4.4998   2.1836   0.5889
 58V  C20  C   CR5   0  -0.165   6.5309   0.6264   0.3171
 58V  C3   C   CR6   0  -0.045  -3.4899   0.0364  -0.4708
 58V  C6   C   CR6   0   0.382  -0.7345   0.5407  -0.1909
 58V  C26  C   CR6   0  -0.045  -3.0167   1.3038  -0.1577
 58V  C19  C   CR5   0   0.285   5.1289   0.9835   0.3173
 58V  C16  C   CR56  0   0.379   2.9460   0.8249   0.1397
 58V  C14  C   CR16  0  -0.085   4.0980  -1.2225  -0.2866
 58V  C8   C   CR6   0   0.457   1.7230   0.1350  -0.1220
 58V  C10  C   CR6   0   0.251   2.8939  -1.8064  -0.5088
 58V  C2   C   C     0   0.500  -4.9434  -0.2361  -0.7198
 58V  C12  C   CH2   0  -0.472   1.6665  -4.0741  -0.3579
 58V  C13  C   CH2   0  -0.472   1.7520  -3.7232  -1.8043
 58V  C29  C   CH2   0  -0.326  -7.1272  -0.7703   0.2269
 58V  C33  C   CH2   0  -0.325  -5.2402  -0.5567   1.7294
 58V  C30  C   CH2   0  -0.183  -7.9040   0.1532   1.1498
 58V  C32  C   CH2   0  -0.176  -6.0905   0.3589   2.5947
 58V  C11  C   CH1   0  -0.362   2.8151  -3.2399  -0.8564
 58V  N23  N   NR15  0  -0.420   8.6471   0.5245   0.8191
 58V  N9   N   N     0  -0.498   1.7140  -1.1270  -0.4335
 58V  N22  N   N     0  -0.259   8.5367  -0.2219  -0.2722
 58V  N15  N   N     0  -0.536   4.1090   0.1176   0.0310
 58V  N17  N   N     0  -0.456   3.1594   2.0792   0.4798
 58V  N28  N   NT    0  -0.441  -5.7049  -0.4992   0.3542
 58V  N7   N   NH1   0  -0.787   0.5948   0.8876  -0.0211
 58V  O1   O   O     0  -0.478  -5.3656  -0.2310  -1.8676
 58V  O31  O   O2    0  -0.482  -7.4607   0.0466   2.4846
 58V  CL2  CL  CL    0  -0.108  -4.1468   2.5973   0.0760
 58V  H1   H   HCR6  0   0.274  -2.8834  -1.9650  -0.9144
 58V  H2   H   HCR6  0   0.307  -0.4938  -1.5465  -0.6652
 58V  H3   H   HCR6  0   0.295  -1.3395   2.5657   0.2384
 58V  H5   H   HCR5  0   0.265   6.8981  -0.6857  -1.4714
 58V  H6   H   HCR5  0   0.268   4.9828   3.1138   0.8482
 58V  H7   H   HCR6  0   0.302   5.0417  -1.7419  -0.3364
 58V  H8   H   HCH2  0   0.252   0.9135  -3.5779   0.2413
 58V  H9   H   HCH2  0   0.259   1.8876  -5.0898  -0.0572
 58V  H10  H   HCH2  0   0.259   2.0297  -4.4951  -2.5103
 58V  H11  H   HCH2  0   0.253   1.0586  -2.9863  -2.1886
 58V  H12  H   HCH2  0   0.253  -7.3153  -1.8153   0.4929
 58V  H13  H   HCH2  0   0.271  -7.4450  -0.6222  -0.8022
 58V  H14  H   HCH2  0   0.277  -4.1946  -0.2663   1.8038
 58V  H15  H   HCH2  0   0.257  -5.3196  -1.5884   2.0872
 58V  H16  H   HCH2  0   0.210  -7.8077   1.1880   0.7927
 58V  H17  H   HCH2  0   0.247  -8.9617  -0.1127   1.1332
 58V  H18  H   HCH2  0   0.247  -5.8090   0.2417   3.6417
 58V  H19  H   HCH2  0   0.204  -5.9071   1.4025   2.3054
 58V  H20  H   HCH1  0   0.264   3.7764  -3.7363  -0.9198
 58V  H21  H   HNR5  0   0.428   9.5457   0.6380   1.2610
 58V  H22  H   HNH1  0   0.423   0.7631   1.8541   0.2208
 58V  H4   H   HCR5  0   0.294   7.4061   1.6765   2.0958

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
 58V  C18  N17  aromatic  1.349  0.020  1.349
 58V  C18  C19  aromatic  1.382  0.020  1.382
 58V  C21  N22  aromatic  1.318  0.020  1.318
 58V  C21  C20  aromatic  1.413  0.020  1.413
 58V  N17  C16  aromatic  1.317  0.020  1.317
 58V  N22  N23  aromatic  1.327  0.020  1.327
 58V  C19  C20  single    1.447  0.020  1.447
 58V  C19  N15  aromatic  1.368  0.020  1.368
 58V  C20  C24  aromatic  1.382  0.020  1.382
 58V  CL2  C26  single    1.733  0.020  1.733
 58V  C16  N15  aromatic  1.366  0.020  1.366
 58V  C16  C8   aromatic  1.428  0.020  1.428
 58V  N23  C24  aromatic  1.338  0.020  1.338
 58V  C25  C26  aromatic  1.379  0.020  1.379
 58V  C25  C6   aromatic  1.399  0.020  1.399
 58V  N7   C8   single    1.360  0.020  1.360
 58V  N7   C6   single    1.384  0.020  1.384
 58V  N15  C14  aromatic  1.377  0.020  1.377
 58V  C26  C3   aromatic  1.389  0.020  1.389
 58V  C8   N9   aromatic  1.300  0.020  1.300
 58V  C6   C5   aromatic  1.398  0.020  1.398
 58V  C14  C10  aromatic  1.356  0.020  1.356
 58V  C3   C2   single    1.500  0.020  1.500
 58V  C3   C4   aromatic  1.388  0.020  1.388
 58V  C33  N28  single    1.453  0.020  1.453
 58V  C33  C32  single    1.520  0.020  1.520
 58V  N9   C10  aromatic  1.364  0.020  1.364
 58V  C5   C4   aromatic  1.385  0.020  1.385
 58V  C10  C11  single    1.477  0.020  1.477
 58V  C2   N28  single    1.343  0.020  1.343
 58V  C2   O1   double    1.223  0.020  1.223
 58V  N28  C29  single    1.453  0.020  1.453
 58V  C32  O31  single    1.410  0.020  1.410
 58V  C29  C30  single    1.519  0.020  1.519
 58V  C11  C13  single    1.504  0.020  1.504
 58V  C11  C12  single    1.505  0.020  1.505
 58V  O31  C30  single    1.411  0.020  1.411
 58V  C13  C12  single    1.491  0.020  1.491
 58V  C4   H1   single    0.930  0.020  1.080
 58V  C5   H2   single    0.930  0.020  1.080
 58V  C25  H3   single    0.930  0.020  1.080
 58V  C24  H4   single    0.930  0.020  1.080
 58V  C21  H5   single    0.930  0.020  1.080
 58V  C18  H6   single    0.930  0.020  1.080
 58V  C14  H7   single    0.930  0.020  1.080
 58V  C12  H8   single    0.970  0.020  1.090
 58V  C12  H9   single    0.970  0.020  1.090
 58V  C13  H10  single    0.970  0.020  1.090
 58V  C13  H11  single    0.970  0.020  1.090
 58V  C29  H12  single    0.970  0.020  1.090
 58V  C29  H13  single    0.970  0.020  1.090
 58V  C33  H14  single    0.970  0.020  1.090
 58V  C33  H15  single    0.970  0.020  1.090
 58V  C30  H16  single    0.970  0.020  1.090
 58V  C30  H17  single    0.970  0.020  1.090
 58V  C32  H18  single    0.970  0.020  1.090
 58V  C32  H19  single    0.970  0.020  1.090
 58V  C11  H20  single    0.970  0.020  1.090
 58V  N23  H21  single    0.860  0.020  1.020
 58V  N7   H22  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
 58V  H1   C4   C3   119.30  3.000
 58V  H1   C4   C5   118.58  3.000
 58V  C3   C4   C5   122.12  3.000
 58V  H2   C5   C6   120.48  3.000
 58V  H2   C5   C4   119.85  3.000
 58V  C6   C5   C4   119.67  3.000
 58V  H3   C25  C26  119.87  3.000
 58V  H3   C25  C6   120.12  3.000
 58V  C26  C25  C6   120.01  3.000
 58V  H4   C24  N23  122.40  3.000
 58V  H4   C24  C20  131.24  3.000
 58V  N23  C24  C20  106.36  3.000
 58V  H5   C21  N22  120.29  3.000
 58V  H5   C21  C20  128.33  3.000
 58V  N22  C21  C20  111.37  3.000
 58V  H6   C18  N17  122.05  3.000
 58V  H6   C18  C19  126.28  3.000
 58V  N17  C18  C19  111.67  3.000
 58V  C19  C20  C21  129.73  3.000
 58V  C19  C20  C24  126.37  3.000
 58V  C21  C20  C24  103.85  3.000
 58V  C2   C3   C26  122.24  3.000
 58V  C2   C3   C4   120.18  3.000
 58V  C26  C3   C4   117.36  3.000
 58V  N7   C6   C25  116.29  3.000
 58V  N7   C6   C5   124.87  3.000
 58V  C25  C6   C5   118.83  3.000
 58V  CL2  C26  C3   119.30  3.000
 58V  C3   C26  C25  121.98  3.000
 58V  CL2  C26  C25  118.72  3.000
 58V  N15  C19  C20  124.48  3.000
 58V  N15  C19  C18  104.56  3.000
 58V  C20  C19  C18  130.96  3.000
 58V  N17  C16  N15  112.08  3.000
 58V  N15  C16  C8   117.67  3.000
 58V  N17  C16  C8   130.25  3.000
 58V  H7   C14  N15  118.19  3.000
 58V  H7   C14  C10  124.19  3.000
 58V  N15  C14  C10  117.62  3.000
 58V  N7   C8   N9   123.32  3.000
 58V  N9   C8   C16  121.25  3.000
 58V  N7   C8   C16  115.43  3.000
 58V  N9   C10  C11  116.76  3.000
 58V  C11  C10  C14  120.24  3.000
 58V  N9   C10  C14  123.00  3.000
 58V  O1   C2   N28  123.76  3.000
 58V  O1   C2   C3   119.32  3.000
 58V  N28  C2   C3   116.91  3.000
 58V  H9   C12  H8   114.74  3.000
 58V  H9   C12  C11  117.16  3.000
 58V  H8   C12  C11  117.40  3.000
 58V  H9   C12  C13  118.60  3.000
 58V  H8   C12  C13  117.97  3.000
 58V  C11  C12  C13   60.28  3.000
 58V  H11  C13  H10  114.73  3.000
 58V  H11  C13  C11  117.24  3.000
 58V  H10  C13  C11  117.32  3.000
 58V  H11  C13  C12  117.90  3.000
 58V  H10  C13  C12  118.67  3.000
 58V  C11  C13  C12   60.31  3.000
 58V  H13  C29  H12  108.05  3.000
 58V  H13  C29  N28  110.09  3.000
 58V  H12  C29  N28  108.97  3.000
 58V  H13  C29  C30  110.04  3.000
 58V  H12  C29  C30  110.17  3.000
 58V  N28  C29  C30  109.50  3.000
 58V  H15  C33  H14  107.40  3.000
 58V  H15  C33  N28  108.87  3.000
 58V  H14  C33  N28  111.20  3.000
 58V  H15  C33  C32  109.94  3.000
 58V  H14  C33  C32  109.76  3.000
 58V  N28  C33  C32  109.64  3.000
 58V  H17  C30  H16  108.03  3.000
 58V  H17  C30  O31  107.51  3.000
 58V  H16  C30  O31  110.55  3.000
 58V  H17  C30  C29  109.78  3.000
 58V  H16  C30  C29  109.28  3.000
 58V  O31  C30  C29  111.61  3.000
 58V  H19  C32  H18  108.17  3.000
 58V  H19  C32  O31  110.63  3.000
 58V  H18  C32  O31  107.59  3.000
 58V  H19  C32  C33  109.21  3.000
 58V  H18  C32  C33  109.72  3.000
 58V  O31  C32  C33  111.46  3.000
 58V  H20  C11  C13  116.29  3.000
 58V  H20  C11  C12  116.27  3.000
 58V  C13  C11  C12   59.40  3.000
 58V  H20  C11  C10  114.26  3.000
 58V  C12  C11  C10  120.05  3.000
 58V  C13  C11  C10  119.86  3.000
 58V  H21  N23  N22  119.88  3.000
 58V  H21  N23  C24  126.74  3.000
 58V  N22  N23  C24  113.37  3.000
 58V  C10  N9   C8   119.40  3.000
 58V  N23  N22  C21  105.04  3.000
 58V  C14  N15  C16  121.04  3.000
 58V  C14  N15  C19  132.07  3.000
 58V  C16  N15  C19  106.88  3.000
 58V  C16  N17  C18  104.81  3.000
 58V  C33  N28  C29  112.86  3.000
 58V  C29  N28  C2   121.44  3.000
 58V  C33  N28  C2   125.70  3.000
 58V  H22  N7   C8   114.13  3.000
 58V  H22  N7   C6   115.41  3.000
 58V  C8   N7   C6   130.46  3.000
 58V  C32  O31  C30  111.27  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
 58V  CONST_01  C25  C26  C3   C4      0.00   0.0  0
 58V  CONST_02  C25  C6   C5   C4      0.00   0.0  0
 58V  CONST_03  C26  C25  C6   C5      0.00   0.0  0
 58V  CONST_04  C26  C3   C4   C5      0.00   0.0  0
 58V  CONST_05  N22  C21  C20  C24     0.00   0.0  0
 58V  CONST_08  C21  N22  N23  C24     0.00   0.0  0
 58V  CONST_11  N23  C24  C20  C21     0.00   0.0  0
 58V  CONST_12  N15  C16  N17  C18     0.00   0.0  0
 58V  CONST_13  C8   C16  N17  C18   180.00   0.0  0
 58V  CONST_14  C16  N15  C19  C18     0.00   0.0  0
 58V  CONST_15  C14  N15  C19  C18   180.00   0.0  0
 58V  CONST_16  N23  N22  C21  C20     0.00   0.0  0
 58V  CONST_17  N17  C18  C19  C20   180.00   0.0  0
 58V  CONST_18  C16  N15  C19  C20   180.00   0.0  0
 58V  CONST_19  C14  N15  C19  C20     0.00   0.0  0
 58V  CONST_20  N22  N23  C24  C20     0.00   0.0  0
 58V  CONST_21  C6   C25  C26  C3      0.00   0.0  0
 58V  CONST_22  C6   C5   C4   C3      0.00   0.0  0
 58V  CONST_23  C16  N17  C18  C19     0.00   0.0  0
 58V  CONST_24  N22  C21  C20  C19   180.00   0.0  0
 58V  CONST_25  N23  C24  C20  C19   180.00   0.0  0
 58V  CONST_26  N17  C16  N15  C19     0.00   0.0  0
 58V  CONST_27  C8   C16  N15  C19   180.00   0.0  0
 58V  CONST_28  C10  C14  N15  C19   180.00   0.0  0
 58V  CONST_29  C10  C14  N15  C16     0.00   0.0  0
 58V  CONST_30  C10  N9   C8   C16     0.00   0.0  0
 58V  CONST_31  N17  C16  N15  C14   180.00   0.0  0
 58V  CONST_32  C8   C16  N15  C14     0.00   0.0  0
 58V  CONST_33  C8   N9   C10  C14     0.00   0.0  0
 58V  CONST_34  N17  C16  C8   N9    180.00   0.0  0
 58V  CONST_35  N15  C16  C8   N9      0.00   0.0  0
 58V  CONST_36  N15  C14  C10  N9      0.00   0.0  0
 58V  CONST_37  N17  C18  C19  N15     0.00   0.0  0
 58V  CONST_38  C11  C10  N9   C8    180.00   0.0  0
 58V  CONST_39  N15  C14  C10  C11   180.00   0.0  0
 58V  CONST_40  CL2  C26  C3   C4    180.00   0.0  0
 58V  CONST_41  N7   C6   C5   C4    180.00   0.0  0
 58V  CONST_42  C2   C3   C4   C5    180.00   0.0  0
 58V  CONST_43  C2   C3   C26  C25   180.00   0.0  0
 58V  CONST_44  CL2  C26  C25  C6    180.00   0.0  0
 58V  CONST_45  N7   C6   C25  C26   180.00   0.0  0
 58V  CONST_46  N7   C8   N9   C10   180.00   0.0  0
 58V  CONST_47  N7   C8   C16  N15   180.00   0.0  0
 58V  CONST_48  N7   C8   C16  N17     0.00   0.0  0
 58V  CONST_49  C33  N28  C2   C3      0.00   0.0  0
 58V  CONST_50  C29  N28  C2   C3    180.00   0.0  0
 58V  CONST_51  H3   C25  C6   C5    180.00   0.0  0
 58V  CONST_52  H2   C5   C6   C25   180.00   0.0  0
 58V  CONST_53  H5   C21  C20  C24   180.00   0.0  0
 58V  CONST_54  H21  N23  N22  C21   180.00   0.0  0
 58V  CONST_55  H4   C24  C20  C21   180.00   0.0  0
 58V  CONST_56  H6   C18  C19  C20     0.00   0.0  0
 58V  CONST_57  H1   C4   C5   C6    180.00   0.0  0
 58V  CONST_58  H7   C14  N15  C19     0.00   0.0  0
 58V  CONST_59  O1   C2   N28  C29     0.00   0.0  0
 58V  CONST_60  O1   C2   N28  C33   180.00   0.0  0
 58V  Var_01    C13  C11  C10  C14  -145.60  30.0  2
 58V  Var_02    C12  C13  C11  C10  -109.35  30.0  1
 58V  Var_03    C32  C33  N28  C29   -53.53  30.0  1
 58V  Var_04    C30  C29  N28  C33    53.46  30.0  1
 58V  Var_05    O31  C32  C33  N28    55.29  30.0  1
 58V  Var_06    O31  C30  C29  N28   -55.27  30.0  1
 58V  Var_07    N28  C2   C3   C4     99.22  30.0  2
 58V  Var_08    C8   N7   C6   C5      0.08  30.0  3
 58V  Var_09    C16  C8   N7   C6   -179.20  30.0  2
 58V  Var_10    H18  C32  O31  C30  -179.06  30.0  1
 58V  Var_11    H16  C30  O31  C32   -63.03  30.0  1

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
 58V  chir_01  C11  C10  C13  C12  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
 58V  plan-1  C24  0.020
 58V  plan-1  C21  0.020
 58V  plan-1  C20  0.020
 58V  plan-1  C19  0.020
 58V  plan-1  N23  0.020
 58V  plan-1  N22  0.020
 58V  plan-1  H5   0.020
 58V  plan-1  H21  0.020
 58V  plan-1  H4   0.020
 58V  plan-2  C4   0.020
 58V  plan-2  C5   0.020
 58V  plan-2  C25  0.020
 58V  plan-2  C3   0.020
 58V  plan-2  C6   0.020
 58V  plan-2  C26  0.020
 58V  plan-2  C2   0.020
 58V  plan-2  N7   0.020
 58V  plan-2  CL2  0.020
 58V  plan-2  H1   0.020
 58V  plan-2  H2   0.020
 58V  plan-2  H3   0.020
 58V  plan-3  C3   0.020
 58V  plan-3  C2   0.020
 58V  plan-3  C29  0.020
 58V  plan-3  C33  0.020
 58V  plan-3  N28  0.020
 58V  plan-3  O1   0.020
 58V  plan-4  C18  0.020
 58V  plan-4  C20  0.020
 58V  plan-4  C19  0.020
 58V  plan-4  C16  0.020
 58V  plan-4  C14  0.020
 58V  plan-4  C8   0.020
 58V  plan-4  C10  0.020
 58V  plan-4  C11  0.020
 58V  plan-4  N9   0.020
 58V  plan-4  N15  0.020
 58V  plan-4  N17  0.020
 58V  plan-4  N7   0.020
 58V  plan-4  H6   0.020
 58V  plan-4  H7   0.020

