# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:55:10 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1n2ncc3[C@@H](CCCc23)NC(=O)c4onc5ccccc45
#
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
 SDV  SDV  N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide  ligand  45  28  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SDV
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
 SDV  C     C  CR16  0  -0.280   6.7272   0.6121  -1.1950
 SDV  F     F  F     0  -0.296  -4.5652   1.9424   1.3910
 SDV  O     O  O     0  -0.324   3.6627  -1.1111  -1.1578
 SDV  C1    C  CR16  0  -0.247   7.1298   1.5276  -0.2762
 SDV  N     N  N     0  -0.164   4.8506  -0.8754  -1.7557
 SDV  N1    N  NH1   0  -0.646   1.3268  -1.2978   0.2826
 SDV  O1    O  O     0  -0.471   2.2032   0.1598   1.7861
 SDV  C2    C  CR16  0  -0.257   6.3155   1.8986   0.8438
 SDV  N2    N  NR5   0  -0.453  -2.9054   0.3252  -0.0808
 SDV  C3    C  CR16  0  -0.302   5.0889   1.3520   1.0541
 SDV  N3    N  N     0  -0.275  -2.0795   1.3813  -0.0621
 SDV  C4    C  CR56  0  -0.079   4.6349   0.3892   0.1147
 SDV  C5    C  CR56  0   0.232   5.4463   0.0244  -1.0019
 SDV  C6    C  CR5   0   0.269   3.5143  -0.3800  -0.0586
 SDV  C7    C  C     0   0.525   2.2811  -0.4846   0.7503
 SDV  C8    C  CH1   0  -0.151   0.0559  -1.4874   0.9591
 SDV  C9    C  CH2   0  -0.465  -0.4656  -2.9025   0.6987
 SDV  C10   C  CH2   0  -0.456  -1.9082  -3.0654   1.1712
 SDV  C11   C  CH2   0  -0.509  -2.8744  -2.1826   0.3773
 SDV  C12   C  CR5   0   0.433  -2.2796  -0.8245   0.2659
 SDV  C13   C  CR5   0  -0.146  -0.9731  -0.4900   0.5222
 SDV  C14   C  CR15  0  -0.091  -0.9110   0.8999   0.3037
 SDV  C15   C  CR6   0   0.133  -4.2607   0.4872  -0.4259
 SDV  C16   C  CR16  0  -0.267  -4.8051  -0.1835  -1.5132
 SDV  C17   C  CR16  0  -0.268  -6.1461  -0.0283  -1.8304
 SDV  C18   C  CR16  0  -0.235  -6.9442   0.8150  -1.0694
 SDV  C19   C  CR16  0  -0.417  -6.4116   1.4960   0.0167
 SDV  C20   C  CR6   0   0.534  -5.0799   1.3156   0.3300
 SDV  H1    H  HNH1  0   0.411   1.4305  -1.7217  -0.6276
 SDV  H     H  HCR6  0   0.278   7.3447   0.3335  -2.0376
 SDV  HA    H  HCR6  0   0.276   8.0978   1.9986  -0.3838
 SDV  H2    H  HCR6  0   0.273   6.6999   2.6368   1.5345
 SDV  H3    H  HCR6  0   0.269   4.4797   1.6378   1.8987
 SDV  H8    H  HCH1  0   0.269   0.2448  -1.3749   2.0296
 SDV  H91C  H  HCH2  0   0.236  -0.4113  -3.1174  -0.3742
 SDV  H92C  H  HCH2  0   0.259   0.1806  -3.6228   1.2026
 SDV  H101  H  HCH2  0   0.254  -2.2091  -4.1093   1.0768
 SDV  H102  H  HCH2  0   0.239  -1.9758  -2.8143   2.2334
 SDV  H111  H  HCH2  0   0.260  -3.0378  -2.6087  -0.6174
 SDV  H112  H  HCH2  0   0.267  -3.8523  -2.1471   0.8631
 SDV  H14   H  HCR5  0   0.259  -0.0619   1.5606   0.3938
 SDV  H16   H  HCR6  0   0.286  -4.1691  -0.8203  -2.1141
 SDV  H19   H  HCR6  0   0.289  -7.0236   2.1525   0.6208
 SDV  H17   H  HCR6  0   0.271  -6.5620  -0.5549  -2.6781
 SDV  H18   H  HCR6  0   0.276  -7.9882   0.9474  -1.3184

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
 SDV  O1   C7    double    1.222  0.020  1.222
 SDV  C7   C6    single    1.479  0.020  1.479
 SDV  C7   N1    single    1.338  0.020  1.338
 SDV  C6   O     aromatic  1.328  0.020  1.328
 SDV  C6   C4    aromatic  1.370  0.020  1.370
 SDV  O    N     aromatic  1.351  0.020  1.351
 SDV  N    C5    aromatic  1.316  0.020  1.316
 SDV  C5   C     aromatic  1.422  0.020  1.422
 SDV  C5   C4    aromatic  1.428  0.020  1.428
 SDV  C    C1    aromatic  1.358  0.020  1.358
 SDV  C1   C2    aromatic  1.434  0.020  1.434
 SDV  C2   C3    aromatic  1.359  0.020  1.359
 SDV  C3   C4    aromatic  1.420  0.020  1.420
 SDV  N1   C8    single    1.452  0.020  1.452
 SDV  C8   C9    single    1.530  0.020  1.530
 SDV  C8   C13   single    1.498  0.020  1.498
 SDV  C9   C10   single    1.527  0.020  1.527
 SDV  C10  C11   single    1.531  0.020  1.531
 SDV  C11  C12   single    1.487  0.020  1.487
 SDV  C13  C12   aromatic  1.373  0.020  1.373
 SDV  C13  C14   aromatic  1.408  0.020  1.408
 SDV  C12  N2    aromatic  1.354  0.020  1.354
 SDV  C14  N3    aromatic  1.316  0.020  1.316
 SDV  N3   N2    aromatic  1.341  0.020  1.341
 SDV  N2   C15   single    1.408  0.020  1.408
 SDV  C15  C20   aromatic  1.389  0.020  1.389
 SDV  C15  C16   aromatic  1.389  0.020  1.389
 SDV  C20  F     single    1.335  0.020  1.335
 SDV  C20  C19   aromatic  1.380  0.020  1.380
 SDV  C16  C17   aromatic  1.387  0.020  1.387
 SDV  C17  C18   aromatic  1.388  0.020  1.388
 SDV  C18  C19   aromatic  1.388  0.020  1.388
 SDV  N1   H1    single    0.860  0.020  1.020
 SDV  C    H     single    0.930  0.020  1.080
 SDV  C1   HA    single    0.930  0.020  1.080
 SDV  C2   H2    single    0.930  0.020  1.080
 SDV  C3   H3    single    0.930  0.020  1.080
 SDV  C8   H8    single    0.970  0.020  1.090
 SDV  C9   H91C  single    0.970  0.020  1.090
 SDV  C9   H92C  single    0.970  0.020  1.090
 SDV  C10  H101  single    0.970  0.020  1.090
 SDV  C10  H102  single    0.970  0.020  1.090
 SDV  C11  H111  single    0.970  0.020  1.090
 SDV  C11  H112  single    0.970  0.020  1.090
 SDV  C14  H14   single    0.930  0.020  1.080
 SDV  C16  H16   single    0.930  0.020  1.080
 SDV  C19  H19   single    0.930  0.020  1.080
 SDV  C17  H17   single    0.930  0.020  1.080
 SDV  C18  H18   single    0.930  0.020  1.080

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
 SDV  H     C    C5    120.91  3.000
 SDV  H     C    C1    122.12  3.000
 SDV  C5    C    C1    116.98  3.000
 SDV  C6    O    N     111.62  3.000
 SDV  HA    C1   C2    118.25  3.000
 SDV  HA    C1   C     119.44  3.000
 SDV  C2    C1   C     122.32  3.000
 SDV  C5    N    O     105.30  3.000
 SDV  H1    N1   C8    117.07  3.000
 SDV  H1    N1   C7    119.81  3.000
 SDV  C8    N1   C7    122.72  3.000
 SDV  H2    C2   C3    119.76  3.000
 SDV  H2    C2   C1    118.27  3.000
 SDV  C3    C2   C1    121.97  3.000
 SDV  C15   N2   C12   127.26  3.000
 SDV  C15   N2   N3    120.38  3.000
 SDV  C12   N2   N3    112.36  3.000
 SDV  H3    C3   C4    121.11  3.000
 SDV  H3    C3   C2    121.58  3.000
 SDV  C4    C3   C2    117.32  3.000
 SDV  C14   N3   N2    105.23  3.000
 SDV  C6    C4   C5    102.86  3.000
 SDV  C5    C4   C3    120.60  3.000
 SDV  C6    C4   C3    136.54  3.000
 SDV  C4    C5   N     111.43  3.000
 SDV  C4    C5   C     120.82  3.000
 SDV  N     C5   C     127.75  3.000
 SDV  C7    C6   C4    130.74  3.000
 SDV  C4    C6   O     108.80  3.000
 SDV  C7    C6   O     120.46  3.000
 SDV  C6    C7   O1    118.65  3.000
 SDV  C6    C7   N1    116.52  3.000
 SDV  O1    C7   N1    124.83  3.000
 SDV  H8    C8   C13   109.63  3.000
 SDV  H8    C8   C9    108.70  3.000
 SDV  C13   C8   C9    109.38  3.000
 SDV  H8    C8   N1    106.96  3.000
 SDV  C13   C8   N1    112.23  3.000
 SDV  C9    C8   N1    109.86  3.000
 SDV  H92C  C9   H91C  107.07  3.000
 SDV  H92C  C9   C10   110.26  3.000
 SDV  H91C  C9   C10   109.20  3.000
 SDV  H92C  C9   C8    109.27  3.000
 SDV  H91C  C9   C8    109.33  3.000
 SDV  C10   C9   C8    111.59  3.000
 SDV  H102  C10  H101  106.67  3.000
 SDV  H102  C10  C11   109.41  3.000
 SDV  H101  C10  C11   109.45  3.000
 SDV  H102  C10  C9    109.54  3.000
 SDV  H101  C10  C9    109.64  3.000
 SDV  C11   C10  C9    111.99  3.000
 SDV  H112  C11  H111  106.45  3.000
 SDV  H112  C11  C12   111.20  3.000
 SDV  H111  C11  C12   110.32  3.000
 SDV  H112  C11  C10   110.68  3.000
 SDV  H111  C11  C10   109.95  3.000
 SDV  C12   C11  C10   108.25  3.000
 SDV  C13   C12  C11   126.11  3.000
 SDV  C13   C12  N2    106.31  3.000
 SDV  C11   C12  N2    127.58  3.000
 SDV  C14   C13  C12   104.68  3.000
 SDV  C14   C13  C8    132.22  3.000
 SDV  C12   C13  C8    123.09  3.000
 SDV  H14   C14  C13   128.74  3.000
 SDV  H14   C14  N3    119.85  3.000
 SDV  C13   C14  N3    111.41  3.000
 SDV  C20   C15  C16   118.88  3.000
 SDV  C16   C15  N2    120.91  3.000
 SDV  C20   C15  N2    120.21  3.000
 SDV  H16   C16  C17   120.47  3.000
 SDV  H16   C16  C15   119.25  3.000
 SDV  C17   C16  C15   120.28  3.000
 SDV  H17   C17  C18   120.30  3.000
 SDV  H17   C17  C16   119.79  3.000
 SDV  C18   C17  C16   119.90  3.000
 SDV  H18   C18  C19   119.37  3.000
 SDV  H18   C18  C17   120.21  3.000
 SDV  C19   C18  C17   120.42  3.000
 SDV  H19   C19  C20   119.90  3.000
 SDV  H19   C19  C18   121.17  3.000
 SDV  C20   C19  C18   118.93  3.000
 SDV  C19   C20  C15   121.58  3.000
 SDV  C19   C20  F     119.41  3.000
 SDV  C15   C20  F     119.01  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
 SDV  CONST_01  O    N    C5   C     180.00   0.0  0
 SDV  CONST_02  C6   C4   C5   C     180.00   0.0  0
 SDV  CONST_03  C3   C4   C5   C       0.00   0.0  0
 SDV  CONST_04  C3   C2   C1   C       0.00   0.0  0
 SDV  CONST_05  C5   C4   C6   O       0.00   0.0  0
 SDV  CONST_06  C3   C4   C6   O     180.00   0.0  0
 SDV  CONST_07  C4   C5   N    O       0.00   0.0  0
 SDV  CONST_08  N    C5   C    C1    180.00   0.0  0
 SDV  CONST_09  C4   C5   C    C1      0.00   0.0  0
 SDV  CONST_10  C4   C3   C2   C1      0.00   0.0  0
 SDV  CONST_11  C4   C6   O    N       0.00   0.0  0
 SDV  CONST_12  C6   C4   C5   N       0.00   0.0  0
 SDV  CONST_13  C3   C4   C5   N     180.00   0.0  0
 SDV  CONST_14  C5   C    C1   C2      0.00   0.0  0
 SDV  CONST_15  C6   C4   C3   C2    180.00   0.0  0
 SDV  CONST_16  C5   C4   C3   C2      0.00   0.0  0
 SDV  CONST_17  C14  C13  C12  N2      0.00   0.0  0
 SDV  CONST_18  C13  C14  N3   N2      0.00   0.0  0
 SDV  CONST_19  C19  C20  C15  N2    180.00   0.0  0
 SDV  CONST_20  C17  C16  C15  N2    180.00   0.0  0
 SDV  CONST_21  C12  C13  C14  N3      0.00   0.0  0
 SDV  CONST_22  C13  C12  N2   N3      0.00   0.0  0
 SDV  CONST_25  C6   O    N    C5      0.00   0.0  0
 SDV  CONST_26  C14  N3   N2   C12     0.00   0.0  0
 SDV  CONST_29  C15  N2   C12  C13   180.00   0.0  0
 SDV  CONST_30  C15  N2   N3   C14   180.00   0.0  0
 SDV  CONST_31  C18  C19  C20  C15     0.00   0.0  0
 SDV  CONST_32  C18  C17  C16  C15     0.00   0.0  0
 SDV  CONST_33  C19  C20  C15  C16     0.00   0.0  0
 SDV  CONST_34  C19  C18  C17  C16     0.00   0.0  0
 SDV  CONST_35  C20  C15  C16  C17     0.00   0.0  0
 SDV  CONST_36  C20  C19  C18  C17     0.00   0.0  0
 SDV  CONST_37  C15  N2   C12  C11     0.00   0.0  0
 SDV  CONST_38  N2   C15  C20  F       0.00   0.0  0
 SDV  CONST_39  C16  C15  C20  F     180.00   0.0  0
 SDV  CONST_40  C18  C19  C20  F     180.00   0.0  0
 SDV  CONST_41  C7   C6   O    N     180.00   0.0  0
 SDV  CONST_42  C7   C6   C4   C3      0.00   0.0  0
 SDV  CONST_43  C7   C6   C4   C5    180.00   0.0  0
 SDV  CONST_44  H2   C2   C1   C     180.00   0.0  0
 SDV  CONST_45  H3   C3   C2   C1    180.00   0.0  0
 SDV  CONST_46  H    C    C5   N       0.00   0.0  0
 SDV  CONST_47  H14  C14  N3   N2    180.00   0.0  0
 SDV  CONST_48  H16  C16  C15  N2      0.00   0.0  0
 SDV  CONST_49  HA   C1   C2   C3    180.00   0.0  0
 SDV  CONST_50  H19  C19  C20  C15   180.00   0.0  0
 SDV  CONST_51  H17  C17  C16  C15   180.00   0.0  0
 SDV  CONST_52  H18  C18  C17  C16   180.00   0.0  0
 SDV  CONST_53  C8   N1   C7   C6    180.00   0.0  0
 SDV  CONST_54  C8   N1   C7   O1      0.00   0.0  0
 SDV  CONST_55  H1   N1   C7   C6      0.00   0.0  0
 SDV  Var_01    C10  C11  C12  N2   -163.91  30.0  1
 SDV  Var_02    C11  C10  C9   C8     64.76  30.0  1
 SDV  Var_03    C12  C11  C10  C9    -45.62  30.0  1
 SDV  Var_04    O1   C7   C6   O     176.88  30.0  2

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
 SDV  chir_01  C8  N1  C9  C13  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
 SDV  plan-1  F    0.020
 SDV  plan-1  N2   0.020
 SDV  plan-1  C15  0.020
 SDV  plan-1  C16  0.020
 SDV  plan-1  C17  0.020
 SDV  plan-1  C18  0.020
 SDV  plan-1  C19  0.020
 SDV  plan-1  C20  0.020
 SDV  plan-1  H16  0.020
 SDV  plan-1  H19  0.020
 SDV  plan-1  H17  0.020
 SDV  plan-1  H18  0.020
 SDV  plan-2  C    0.020
 SDV  plan-2  O    0.020
 SDV  plan-2  C1   0.020
 SDV  plan-2  N    0.020
 SDV  plan-2  C2   0.020
 SDV  plan-2  C3   0.020
 SDV  plan-2  C4   0.020
 SDV  plan-2  C5   0.020
 SDV  plan-2  C6   0.020
 SDV  plan-2  C7   0.020
 SDV  plan-2  H    0.020
 SDV  plan-2  HA   0.020
 SDV  plan-2  H2   0.020
 SDV  plan-2  H3   0.020
 SDV  plan-3  N2   0.020
 SDV  plan-3  N3   0.020
 SDV  plan-3  C8   0.020
 SDV  plan-3  C11  0.020
 SDV  plan-3  C12  0.020
 SDV  plan-3  C13  0.020
 SDV  plan-3  C14  0.020
 SDV  plan-3  C15  0.020
 SDV  plan-3  H14  0.020
 SDV  plan-4  N1   0.020
 SDV  plan-4  O1   0.020
 SDV  plan-4  C6   0.020
 SDV  plan-4  C7   0.020
 SDV  plan-4  C8   0.020
 SDV  plan-4  H1   0.020

