# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 11:30:44 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-4,8-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
#
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
 IV7  IV7  (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-4,8-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one  ligand  51  29  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IV7
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
 IV7  C12   C  CR16  0  -0.234  -3.0082  -1.2762   1.0922
 IV7  C13   C  CR16  0  -0.415  -4.3711  -1.1386   0.8999
 IV7  C6    C  CR16  0  -0.317   1.1115   1.2306  -0.5234
 IV7  C15   C  CR16  0  -0.477  -3.9019   0.4854  -0.8180
 IV7  C4    C  CR16  0  -0.127   2.2901   1.7710   1.4548
 IV7  C5    C  CR6   0  -0.046   2.2112   1.0071   0.3096
 IV7  C23   C  CR5   0  -0.241   3.0781  -0.1341   0.0036
 IV7  C11   C  CR6   0  -0.107  -2.0755  -0.5663   0.3347
 IV7  C10   C  CR6   0   0.167  -2.5274   0.3334  -0.6445
 IV7  C1    C  CR6   0   0.272   0.1099   2.0796  -0.1359
 IV7  C14   C  CR6   0   0.565  -4.7918  -0.2413  -0.0570
 IV7  C22   C  CR5   0   0.463   2.6697  -1.4528   0.0961
 IV7  C24   C  CR5   0   0.262   4.3834  -0.1948  -0.5157
 IV7  C2    C  CR6   0   0.362   0.2909   2.8250   1.0536
 IV7  C17   C  C     0   0.498  -0.6610  -0.7920   0.8240
 IV7  C29   C  CH2   0  -0.432   1.4218  -2.0274   0.6990
 IV7  C9    C  CH1   0  -0.097  -1.5926   1.1391  -1.5344
 IV7  C28   C  CH3   0  -0.743   5.2930   0.9438  -0.8224
 IV7  C18   C  CH3   0  -0.696  -2.2218   1.7029  -2.7926
 IV7  N3    N  N     0  -0.447   1.3757   2.6791   1.7966
 IV7  N25   N  N     0  -0.315   4.7415  -1.4509  -0.7201
 IV7  N26   N  NR5   0  -0.335   3.6990  -2.1979  -0.3548
 IV7  N20   N  NT    0  -0.424   0.1695  -1.5820   0.1069
 IV7  N8    N  NH2   0  -0.829  -0.6359   3.7539   1.4301
 IV7  O19   O  O     0  -0.459  -0.3689  -0.3516   1.9240
 IV7  O7    O  O2    0  -0.491  -1.0544   2.2524  -0.8103
 IV7  F16   F  F     0  -0.311  -6.1055  -0.0696  -0.2617
 IV7  H12   H  HCR6  0   0.280  -2.6634  -1.9660   1.8517
 IV7  H13   H  HCR6  0   0.288  -5.0784  -1.7096   1.4862
 IV7  H6    H  HCR6  0   0.279   1.0556   0.6697  -1.4474
 IV7  H15   H  HCR6  0   0.285  -4.2971   1.1662  -1.5595
 IV7  H4    H  HCR6  0   0.244   3.1152   1.6391   2.1472
 IV7  H9    H  HCH1  0   0.250  -0.7877   0.4838  -1.8661
 IV7  H291  H  HCH2  0   0.283   1.4426  -3.1182   0.6409
 IV7  H292  H  HCH2  0   0.296   1.4039  -1.7749   1.7576
 IV7  H281  H  HCH3  0   0.243   4.7858   1.7026  -1.4190
 IV7  H282  H  HCH3  0   0.246   5.6411   1.4325   0.0891
 IV7  H283  H  HCH3  0   0.247   6.1689   0.6061  -1.3743
 IV7  H81N  H  HNH2  0   0.386  -1.5734   3.6431   1.0811
 IV7  H82N  H  HNH2  0   0.382  -0.5881   4.0517   2.3909
 IV7  H181  H  HCH3  0   0.243  -2.9773   2.4592  -2.5811
 IV7  H182  H  HCH3  0   0.262  -1.4474   2.1651  -3.4034
 IV7  H183  H  HCH3  0   0.247  -2.6813   0.9103  -3.3817
 IV7  H271  H  HCH3  0   0.253   2.8925  -4.0815  -0.7878
 IV7  H272  H  HCH3  0   0.273   4.6206  -3.8919  -1.0772
 IV7  H273  H  HCH3  0   0.259   4.0198  -4.0562   0.5800
 IV7  H211  H  HCH3  0   0.271  -1.1696  -1.9484  -1.4694
 IV7  H212  H  HCH3  0   0.249   0.5043  -1.6674  -1.9693
 IV7  H213  H  HCH3  0   0.261   0.0423  -3.1945  -1.2123
 IV7  C27   C  CH3   0  -0.533   3.8080  -3.6376  -0.4036
 IV7  C21   C  CH3   0  -0.543  -0.1302  -2.1172  -1.2019

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
 IV7  C12  C13   aromatic  1.383  0.020  1.383
 IV7  C12  C11   single    1.396  0.020  1.396
 IV7  C13  C14   aromatic  1.378  0.020  1.378
 IV7  C6   C5    aromatic  1.398  0.020  1.398
 IV7  C6   C1    aromatic  1.369  0.020  1.369
 IV7  C15  C10   single    1.394  0.020  1.394
 IV7  C15  C14   aromatic  1.378  0.020  1.378
 IV7  C4   C5    single    1.379  0.020  1.379
 IV7  C4   N3    aromatic  1.333  0.020  1.333
 IV7  C5   C23   aromatic  1.465  0.020  1.465
 IV7  C23  C22   aromatic  1.384  0.020  1.384
 IV7  C23  C24   single    1.406  0.020  1.406
 IV7  C11  C10   aromatic  1.404  0.020  1.404
 IV7  C11  C17   single    1.514  0.020  1.514
 IV7  C10  C9    single    1.521  0.020  1.521
 IV7  C1   C2    single    1.415  0.020  1.415
 IV7  C1   O7    single    1.357  0.020  1.357
 IV7  C14  F16   single    1.341  0.020  1.341
 IV7  C22  C29   single    1.500  0.020  1.500
 IV7  C22  N26   single    1.348  0.020  1.348
 IV7  C24  C28   single    1.489  0.020  1.489
 IV7  C24  N25   aromatic  1.322  0.020  1.322
 IV7  C2   N3    aromatic  1.323  0.020  1.323
 IV7  C2   N8    single    1.365  0.020  1.365
 IV7  C17  N20   single    1.352  0.020  1.352
 IV7  C17  O19   double    1.220  0.020  1.220
 IV7  C29  N20   single    1.455  0.020  1.455
 IV7  C9   C18   single    1.516  0.020  1.516
 IV7  C9   O7    single    1.433  0.020  1.433
 IV7  C27  N26   single    1.445  0.020  1.445
 IV7  C21  N20   single    1.445  0.020  1.445
 IV7  N25  N26   aromatic  1.333  0.020  1.333
 IV7  C12  H12   single    0.930  0.020  1.080
 IV7  C13  H13   single    0.930  0.020  1.080
 IV7  C6   H6    single    0.930  0.020  1.080
 IV7  C15  H15   single    0.930  0.020  1.080
 IV7  C4   H4    single    0.930  0.020  1.080
 IV7  C9   H9    single    0.970  0.020  1.090
 IV7  C29  H291  single    0.970  0.020  1.090
 IV7  C29  H292  single    0.970  0.020  1.090
 IV7  C28  H281  single    0.970  0.020  1.090
 IV7  C28  H282  single    0.970  0.020  1.090
 IV7  C28  H283  single    0.970  0.020  1.090
 IV7  N8   H81N  single    0.890  0.020  1.040
 IV7  N8   H82N  single    0.890  0.020  1.040
 IV7  C18  H181  single    0.970  0.020  1.090
 IV7  C18  H182  single    0.970  0.020  1.090
 IV7  C18  H183  single    0.970  0.020  1.090
 IV7  C27  H271  single    0.970  0.020  1.090
 IV7  C27  H272  single    0.970  0.020  1.090
 IV7  C27  H273  single    0.970  0.020  1.090
 IV7  C21  H211  single    0.970  0.020  1.090
 IV7  C21  H212  single    0.970  0.020  1.090
 IV7  C21  H213  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
 IV7  H12   C12  C11   119.48  3.000
 IV7  H12   C12  C13   118.35  3.000
 IV7  C11   C12  C13   122.16  3.000
 IV7  H13   C13  C14   121.38  3.000
 IV7  H13   C13  C12   121.09  3.000
 IV7  C14   C13  C12   117.53  3.000
 IV7  H6    C6   C1    121.69  3.000
 IV7  H6    C6   C5    117.81  3.000
 IV7  C1    C6   C5    120.41  3.000
 IV7  H15   C15  C14   118.33  3.000
 IV7  H15   C15  C10   120.96  3.000
 IV7  C14   C15  C10   120.70  3.000
 IV7  H4    C4   N3    116.14  3.000
 IV7  H4    C4   C5    120.41  3.000
 IV7  N3    C4   C5    123.44  3.000
 IV7  C23   C5   C4    124.82  3.000
 IV7  C23   C5   C6    117.75  3.000
 IV7  C4    C5   C6    116.84  3.000
 IV7  C24   C23  C22   104.92  3.000
 IV7  C24   C23  C5    131.29  3.000
 IV7  C22   C23  C5    123.62  3.000
 IV7  C17   C11  C10   128.43  3.000
 IV7  C17   C11  C12   111.91  3.000
 IV7  C10   C11  C12   119.29  3.000
 IV7  C9    C10  C11   123.32  3.000
 IV7  C9    C10  C15   118.39  3.000
 IV7  C11   C10  C15   118.29  3.000
 IV7  O7    C1   C2    117.42  3.000
 IV7  O7    C1   C6    124.49  3.000
 IV7  C2    C1   C6    118.09  3.000
 IV7  F16   C14  C15   118.74  3.000
 IV7  F16   C14  C13   119.26  3.000
 IV7  C15   C14  C13   122.00  3.000
 IV7  N26   C22  C29   123.90  3.000
 IV7  N26   C22  C23   106.20  3.000
 IV7  C29   C22  C23   129.60  3.000
 IV7  N25   C24  C28   121.94  3.000
 IV7  N25   C24  C23   110.46  3.000
 IV7  C28   C24  C23   127.59  3.000
 IV7  N8    C2   N3    118.48  3.000
 IV7  N8    C2   C1    120.22  3.000
 IV7  N3    C2   C1    121.25  3.000
 IV7  O19   C17  N20   122.82  3.000
 IV7  O19   C17  C11   117.47  3.000
 IV7  N20   C17  C11   119.32  3.000
 IV7  H292  C29  H291  106.48  3.000
 IV7  H292  C29  N20   108.09  3.000
 IV7  H291  C29  N20   107.48  3.000
 IV7  H292  C29  C22   108.40  3.000
 IV7  H291  C29  C22   110.19  3.000
 IV7  N20   C29  C22   115.79  3.000
 IV7  H9    C9   O7    110.10  3.000
 IV7  H9    C9   C18   106.12  3.000
 IV7  O7    C9   C18   106.64  3.000
 IV7  H9    C9   C10   108.27  3.000
 IV7  O7    C9   C10   110.28  3.000
 IV7  C18   C9   C10   115.31  3.000
 IV7  H283  C28  H282  107.80  3.000
 IV7  H283  C28  H281  108.21  3.000
 IV7  H282  C28  H281  107.08  3.000
 IV7  H283  C28  C24   111.02  3.000
 IV7  H282  C28  C24   111.42  3.000
 IV7  H281  C28  C24   111.14  3.000
 IV7  H183  C18  H182  107.79  3.000
 IV7  H183  C18  H181  108.51  3.000
 IV7  H182  C18  H181  107.90  3.000
 IV7  H183  C18  C9    110.70  3.000
 IV7  H182  C18  C9    109.16  3.000
 IV7  H181  C18  C9    112.63  3.000
 IV7  C2    N3   C4    119.57  3.000
 IV7  N26   N25  C24   106.15  3.000
 IV7  N25   N26  C27   119.34  3.000
 IV7  N25   N26  C22   112.26  3.000
 IV7  C27   N26  C22   128.29  3.000
 IV7  C21   N20  C29   115.69  3.000
 IV7  C21   N20  C17   124.70  3.000
 IV7  C29   N20  C17   119.45  3.000
 IV7  H82N  N8   H81N  114.06  3.000
 IV7  H82N  N8   C2    115.61  3.000
 IV7  H81N  N8   C2    117.50  3.000
 IV7  C9    O7   C1    118.33  3.000
 IV7  H273  C27  H272  108.94  3.000
 IV7  H273  C27  H271  109.01  3.000
 IV7  H272  C27  H271  108.38  3.000
 IV7  H273  C27  N26   111.53  3.000
 IV7  H272  C27  N26   108.11  3.000
 IV7  H271  C27  N26   110.80  3.000
 IV7  H213  C21  H212  107.93  3.000
 IV7  H213  C21  H211  107.59  3.000
 IV7  H212  C21  H211  108.58  3.000
 IV7  H213  C21  N20   109.97  3.000
 IV7  H212  C21  N20   111.29  3.000
 IV7  H211  C21  N20   111.33  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
 IV7  CONST_01  C15   C14  C13  C12     0.00   0.0  0
 IV7  CONST_02  C15   C10  C11  C12     0.00   0.0  0
 IV7  CONST_03  C10   C11  C12  C13     0.00   0.0  0
 IV7  CONST_04  C10   C15  C14  C13     0.00   0.0  0
 IV7  CONST_05  N3    C4   C5   C6      0.00   0.0  0
 IV7  CONST_08  N3    C2   C1   C6      0.00   0.0  0
 IV7  CONST_09  C1    C6   C5   C4      0.00   0.0  0
 IV7  CONST_12  C1    C2   N3   C4      0.00   0.0  0
 IV7  CONST_13  C2    C1   C6   C5      0.00   0.0  0
 IV7  CONST_14  C2    N3   C4   C5      0.00   0.0  0
 IV7  CONST_15  N26   C22  C23  C5    180.00   0.0  0
 IV7  CONST_16  N25   C24  C23  C5    180.00   0.0  0
 IV7  CONST_17  C1    C6   C5   C23   180.00   0.0  0
 IV7  CONST_18  N3    C4   C5   C23   180.00   0.0  0
 IV7  CONST_19  N25   N26  C22  C23     0.00   0.0  0
 IV7  CONST_20  N26   N25  C24  C23     0.00   0.0  0
 IV7  CONST_21  C14   C13  C12  C11     0.00   0.0  0
 IV7  CONST_22  C14   C15  C10  C11     0.00   0.0  0
 IV7  CONST_23  N25   C24  C23  C22     0.00   0.0  0
 IV7  CONST_24  C24   N25  N26  C22     0.00   0.0  0
 IV7  CONST_25  N26   C22  C23  C24     0.00   0.0  0
 IV7  CONST_26  C29   N20  C17  C11   180.00   0.0  0
 IV7  CONST_27  F16   C14  C13  C12   180.00   0.0  0
 IV7  CONST_28  N8    C2   C1   C6    180.00   0.0  0
 IV7  CONST_29  N8    C2   N3   C4    180.00   0.0  0
 IV7  CONST_30  C28   C24  C23  C5      0.00   0.0  0
 IV7  CONST_31  C27   N26  C22  C23   180.00   0.0  0
 IV7  CONST_32  F16   C14  C15  C10   180.00   0.0  0
 IV7  CONST_33  C28   C24  C23  C22   180.00   0.0  0
 IV7  CONST_34  C27   N26  N25  C24   180.00   0.0  0
 IV7  CONST_35  C27   N26  C22  C29     0.00   0.0  0
 IV7  CONST_36  N26   N25  C24  C28   180.00   0.0  0
 IV7  CONST_37  O7    C1   C2   N8      0.00   0.0  0
 IV7  CONST_38  C21   N20  C17  C11     0.00   0.0  0
 IV7  CONST_39  O19   C17  N20  C29     0.00   0.0  0
 IV7  CONST_40  H15   C15  C14  C13   180.00   0.0  0
 IV7  CONST_41  H4    C4   C5   C6    180.00   0.0  0
 IV7  CONST_42  H13   C13  C14  C15   180.00   0.0  0
 IV7  CONST_43  H6    C6   C5   C4    180.00   0.0  0
 IV7  CONST_44  H12   C12  C11  C10   180.00   0.0  0
 IV7  CONST_45  O19   C17  N20  C21   180.00   0.0  0
 IV7  Var_01    N20   C17  C11  C12   105.66  30.0  1
 IV7  Var_02    N20   C29  C22  C23    60.44  30.0  1
 IV7  Var_03    C17   N20  C29  C22  -111.42  30.0  1
 IV7  Var_04    H281  C28  C24  C23   -49.52  30.0  2
 IV7  Var_05    H271  C27  N26  C22    44.98  30.0  2
 IV7  Var_06    H211  C21  N20  C17    -9.69  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
 IV7  chir_01  C9  C10  C18  O7  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
 IV7  plan-1  C5    0.020
 IV7  plan-1  C23   0.020
 IV7  plan-1  C22   0.020
 IV7  plan-1  C24   0.020
 IV7  plan-1  C29   0.020
 IV7  plan-1  C28   0.020
 IV7  plan-1  N25   0.020
 IV7  plan-1  N26   0.020
 IV7  plan-1  C27   0.020
 IV7  plan-2  C12   0.020
 IV7  plan-2  C13   0.020
 IV7  plan-2  C15   0.020
 IV7  plan-2  C11   0.020
 IV7  plan-2  C10   0.020
 IV7  plan-2  C14   0.020
 IV7  plan-2  C17   0.020
 IV7  plan-2  C9    0.020
 IV7  plan-2  F16   0.020
 IV7  plan-2  H12   0.020
 IV7  plan-2  H13   0.020
 IV7  plan-2  H15   0.020
 IV7  plan-3  C6    0.020
 IV7  plan-3  C4    0.020
 IV7  plan-3  C5    0.020
 IV7  plan-3  C23   0.020
 IV7  plan-3  C1    0.020
 IV7  plan-3  C2    0.020
 IV7  plan-3  N3    0.020
 IV7  plan-3  N8    0.020
 IV7  plan-3  O7    0.020
 IV7  plan-3  H6    0.020
 IV7  plan-3  H4    0.020
 IV7  plan-4  C11   0.020
 IV7  plan-4  C17   0.020
 IV7  plan-4  C29   0.020
 IV7  plan-4  N20   0.020
 IV7  plan-4  O19   0.020
 IV7  plan-4  C21   0.020
 IV7  plan-5  C2    0.020
 IV7  plan-5  N8    0.020
 IV7  plan-5  H81N  0.020
 IV7  plan-5  H82N  0.020

