# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 02:05:01 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
#
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
 F48  F48  3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile  ligand  48  27  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F48
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
 F48  C4   C  CR16  0  -0.144  -3.4311   2.6292  -0.1386
 F48  C5   C  CR15  0  -0.467  -3.5646  -1.5298  -0.3597
 F48  C6   C  CR15  0  -0.005  -4.9229  -1.5516  -0.5157
 F48  N1   N  NR15  0  -0.654  -5.4092  -0.2810  -0.4900
 F48  C7   C  CR5   0   0.393  -0.0962   1.6274   0.1389
 F48  C8   C  CR5   0   0.261   1.3335   1.8420   0.2483
 F48  N2   N  NR5   0  -0.572  -0.6950   0.3893   0.0719
 F48  C9   C  CR15  0  -0.336   2.0480   2.7580   0.9493
 F48  C10  C  CR15  0  -0.371   3.4143   2.5303   0.6183
 F48  C11  C  CR5   0   0.392   3.4307   1.5009  -0.2654
 F48  C12  C  CH2   0  -0.553   4.5250   0.7979  -0.9765
 F48  N3   N  N     0  -0.460  -0.9447   2.6149   0.0851
 F48  C13  C  CH2   0  -0.546   4.5434  -0.7056  -0.6570
 F48  C14  C  CSP   0   0.124   5.6430  -1.3778  -1.3300
 F48  C15  C  CH1   0  -0.098  -0.0371  -0.8927   0.3219
 F48  N4   N  NS    0  -0.269   6.5178  -1.8972  -1.8669
 F48  O    O  O     0  -0.436   2.1688   1.0815  -0.4984
 F48  C    C  CR56  0   0.011  -2.1716   2.0219  -0.0321
 F48  N    N  N     0  -0.429  -4.5312   1.9227  -0.2785
 F48  C1   C  CR56  0   0.379  -2.0372   0.6259  -0.0615
 F48  C2   C  CR56  0   0.007  -3.1895  -0.1599  -0.2284
 F48  C3   C  CR56  0   0.418  -4.3817   0.5970  -0.3225
 F48  C20  C  CH2   0  -0.444   0.0089  -1.7714  -0.9243
 F48  C19  C  CH2   0  -0.443   0.7525  -3.0714  -0.6312
 F48  C18  C  CH2   0  -0.436   0.1569  -3.7991   0.5695
 F48  C17  C  CH2   0  -0.439   0.1326  -2.9008   1.8019
 F48  C16  C  CH2   0  -0.445  -0.6295  -1.6063   1.5354
 F48  H1   H  HCR6  0   0.259  -3.5230   3.7096  -0.1079
 F48  H2   H  HCR5  0   0.246  -2.9276  -2.3977  -0.3542
 F48  H3   H  HCR5  0   0.289  -5.5832  -2.3927  -0.6482
 F48  H4   H  HNR5  0   0.412  -6.3782  -0.0227  -0.5829
 F48  H5   H  HCR5  0   0.269   1.6480   3.4930   1.6286
 F48  H6   H  HCR5  0   0.271   4.2748   3.0617   0.9912
 F48  H7   H  HCH2  0   0.287   4.4297   0.9367  -2.0564
 F48  H8   H  HCH2  0   0.291   5.4696   1.2512  -0.6770
 F48  H9   H  HCH2  0   0.322   4.6466  -0.8737   0.4162
 F48  H10  H  HCH2  0   0.308   3.6160  -1.1845  -0.9761
 F48  H11  H  HCH1  0   0.263   0.9921  -0.6540   0.5885
 F48  H12  H  HCH2  0   0.235  -1.0032  -2.0022  -1.2671
 F48  H13  H  HCH2  0   0.248   0.4966  -1.2236  -1.7337
 F48  H14  H  HCH2  0   0.242   0.7331  -3.7114  -1.5153
 F48  H15  H  HCH2  0   0.215   1.8083  -2.8536  -0.4333
 F48  H16  H  HCH2  0   0.217  -0.8631  -4.1206   0.3314
 F48  H17  H  HCH2  0   0.237   0.7252  -4.7080   0.7790
 F48  H18  H  HCH2  0   0.240  -0.3210  -3.4228   2.6467
 F48  H19  H  HCH2  0   0.219   1.1598  -2.6641   2.0990
 F48  H20  H  HCH2  0   0.250  -0.5739  -0.9443   2.4027
 F48  H21  H  HCH2  0   0.239  -1.6860  -1.8348   1.3828

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
 F48  C13  C14  single    1.454  0.020  1.454
 F48  C13  C12  single    1.537  0.020  1.537
 F48  C14  N4   triple    1.150  0.020  1.150
 F48  C10  C11  aromatic  1.357  0.020  1.357
 F48  C10  C9   aromatic  1.424  0.020  1.424
 F48  C12  C11  single    1.482  0.020  1.482
 F48  C11  O    aromatic  1.350  0.020  1.350
 F48  C9   C8   aromatic  1.357  0.020  1.357
 F48  O    C8   aromatic  1.354  0.020  1.354
 F48  C8   C7   single    1.450  0.020  1.450
 F48  C19  C20  single    1.526  0.020  1.526
 F48  C19  C18  single    1.525  0.020  1.525
 F48  C20  C15  single    1.525  0.020  1.525
 F48  C7   N3   aromatic  1.303  0.020  1.303
 F48  C7   N2   aromatic  1.377  0.020  1.377
 F48  C18  C17  single    1.525  0.020  1.525
 F48  C15  N2   single    1.463  0.020  1.463
 F48  C15  C16  single    1.527  0.020  1.527
 F48  N3   C    aromatic  1.368  0.020  1.368
 F48  N2   C1   aromatic  1.369  0.020  1.369
 F48  C17  C16  single    1.526  0.020  1.526
 F48  C    C1   aromatic  1.403  0.020  1.403
 F48  C    C4   aromatic  1.402  0.020  1.402
 F48  C1   C2   aromatic  1.405  0.020  1.405
 F48  C4   N    aromatic  1.315  0.020  1.315
 F48  C2   C5   aromatic  1.426  0.020  1.426
 F48  C2   C3   aromatic  1.415  0.020  1.415
 F48  C5   C6   aromatic  1.367  0.020  1.367
 F48  N    C3   aromatic  1.335  0.020  1.335
 F48  C3   N1   aromatic  1.362  0.020  1.362
 F48  C6   N1   aromatic  1.361  0.020  1.361
 F48  C4   H1   single    0.930  0.020  1.080
 F48  C5   H2   single    0.930  0.020  1.080
 F48  C6   H3   single    0.930  0.020  1.080
 F48  N1   H4   single    0.860  0.020  1.020
 F48  C9   H5   single    0.930  0.020  1.080
 F48  C10  H6   single    0.930  0.020  1.080
 F48  C12  H7   single    0.970  0.020  1.090
 F48  C12  H8   single    0.970  0.020  1.090
 F48  C13  H9   single    0.970  0.020  1.090
 F48  C13  H10  single    0.970  0.020  1.090
 F48  C15  H11  single    0.970  0.020  1.090
 F48  C20  H12  single    0.970  0.020  1.090
 F48  C20  H13  single    0.970  0.020  1.090
 F48  C19  H14  single    0.970  0.020  1.090
 F48  C19  H15  single    0.970  0.020  1.090
 F48  C18  H16  single    0.970  0.020  1.090
 F48  C18  H17  single    0.970  0.020  1.090
 F48  C17  H18  single    0.970  0.020  1.090
 F48  C17  H19  single    0.970  0.020  1.090
 F48  C16  H20  single    0.970  0.020  1.090
 F48  C16  H21  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
 F48  H1   C4   N    117.86  3.000
 F48  H1   C4   C    120.35  3.000
 F48  N    C4   C    121.79  3.000
 F48  H2   C5   C2   128.18  3.000
 F48  H2   C5   C6   125.13  3.000
 F48  C2   C5   C6   106.69  3.000
 F48  H3   C6   N1   120.81  3.000
 F48  H3   C6   C5   129.44  3.000
 F48  N1   C6   C5   109.75  3.000
 F48  H4   N1   C3   124.88  3.000
 F48  H4   N1   C6   125.57  3.000
 F48  C3   N1   C6   109.55  3.000
 F48  N3   C7   N2   113.34  3.000
 F48  N2   C7   C8   124.44  3.000
 F48  N3   C7   C8   122.21  3.000
 F48  O    C8   C9   109.82  3.000
 F48  O    C8   C7   118.92  3.000
 F48  C9   C8   C7   131.16  3.000
 F48  C1   N2   C15  127.52  3.000
 F48  C1   N2   C7   106.00  3.000
 F48  C15  N2   C7   125.75  3.000
 F48  H5   C9   C10  127.71  3.000
 F48  H5   C9   C8   126.19  3.000
 F48  C10  C9   C8   106.09  3.000
 F48  H6   C10  C11  126.14  3.000
 F48  H6   C10  C9   127.34  3.000
 F48  C11  C10  C9   106.52  3.000
 F48  O    C11  C12  117.38  3.000
 F48  O    C11  C10  109.68  3.000
 F48  C12  C11  C10  132.93  3.000
 F48  H8   C12  H7   107.12  3.000
 F48  H8   C12  C13  109.84  3.000
 F48  H7   C12  C13  109.30  3.000
 F48  H8   C12  C11  108.11  3.000
 F48  H7   C12  C11  110.45  3.000
 F48  C13  C12  C11  111.90  3.000
 F48  C    N3   C7   105.01  3.000
 F48  H10  C13  H9   107.47  3.000
 F48  H10  C13  C14  107.73  3.000
 F48  H9   C13  C14  108.21  3.000
 F48  H10  C13  C12  110.99  3.000
 F48  H9   C13  C12  110.87  3.000
 F48  C14  C13  C12  111.41  3.000
 F48  N4   C14  C13  180.00  3.000
 F48  H11  C15  C16  105.92  3.000
 F48  H11  C15  C20  107.31  3.000
 F48  C16  C15  C20  113.06  3.000
 F48  H11  C15  N2   105.94  3.000
 F48  C16  C15  N2   111.77  3.000
 F48  C20  C15  N2   112.26  3.000
 F48  C11  O    C8   107.88  3.000
 F48  C1   C    N3   110.33  3.000
 F48  C1   C    C4   121.03  3.000
 F48  N3   C    C4   128.64  3.000
 F48  C3   N    C4   116.32  3.000
 F48  C2   C1   C    118.72  3.000
 F48  C2   C1   N2   135.97  3.000
 F48  C    C1   N2   105.30  3.000
 F48  C3   C2   C1   113.56  3.000
 F48  C3   C2   C5   106.61  3.000
 F48  C1   C2   C5   139.81  3.000
 F48  C2   C3   N    128.56  3.000
 F48  N    C3   N1   124.04  3.000
 F48  C2   C3   N1   107.39  3.000
 F48  H13  C20  H12  106.67  3.000
 F48  H13  C20  C19  110.61  3.000
 F48  H12  C20  C19  109.36  3.000
 F48  H13  C20  C15  109.27  3.000
 F48  H12  C20  C15  110.48  3.000
 F48  C19  C20  C15  110.39  3.000
 F48  H15  C19  H14  106.25  3.000
 F48  H15  C19  C18  109.20  3.000
 F48  H14  C19  C18  110.55  3.000
 F48  H15  C19  C20  109.56  3.000
 F48  H14  C19  C20  109.59  3.000
 F48  C18  C19  C20  111.56  3.000
 F48  H17  C18  H16  106.38  3.000
 F48  H17  C18  C17  110.09  3.000
 F48  H16  C18  C17  109.48  3.000
 F48  H17  C18  C19  110.17  3.000
 F48  H16  C18  C19  109.42  3.000
 F48  C17  C18  C19  111.18  3.000
 F48  H19  C17  H18  106.45  3.000
 F48  H19  C17  C16  109.42  3.000
 F48  H18  C17  C16  109.47  3.000
 F48  H19  C17  C18  109.36  3.000
 F48  H18  C17  C18  110.50  3.000
 F48  C16  C17  C18  111.51  3.000
 F48  H21  C16  H20  106.68  3.000
 F48  H21  C16  C17  109.28  3.000
 F48  H20  C16  C17  110.49  3.000
 F48  H21  C16  C15  111.23  3.000
 F48  H20  C16  C15  109.14  3.000
 F48  C17  C16  C15  109.97  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
 F48  CONST_01  C7   N3   C    C4    180.00   0.0  0
 F48  CONST_02  N2   C1   C    C4    180.00   0.0  0
 F48  CONST_03  C2   C1   C    C4      0.00   0.0  0
 F48  CONST_04  C2   C3   N    C4      0.00   0.0  0
 F48  CONST_05  N1   C3   N    C4    180.00   0.0  0
 F48  CONST_06  N2   C1   C2   C5      0.00   0.0  0
 F48  CONST_07  C    C1   C2   C5    180.00   0.0  0
 F48  CONST_08  N    C3   C2   C5    180.00   0.0  0
 F48  CONST_09  N1   C3   C2   C5      0.00   0.0  0
 F48  CONST_10  C3   N1   C6   C5      0.00   0.0  0
 F48  CONST_11  C1   C2   C5   C6    180.00   0.0  0
 F48  CONST_12  C3   C2   C5   C6      0.00   0.0  0
 F48  CONST_13  C2   C3   N1   C6      0.00   0.0  0
 F48  CONST_14  N    C3   N1   C6    180.00   0.0  0
 F48  CONST_15  C1   C2   C3   N1    180.00   0.0  0
 F48  CONST_16  C2   C5   C6   N1      0.00   0.0  0
 F48  CONST_17  C10  C9   C8   C7    180.00   0.0  0
 F48  CONST_18  C11  O    C8   C7    180.00   0.0  0
 F48  CONST_19  C1   C    N3   C7      0.00   0.0  0
 F48  CONST_20  C    C1   N2   C7      0.00   0.0  0
 F48  CONST_21  C2   C1   N2   C7    180.00   0.0  0
 F48  CONST_22  C11  C10  C9   C8      0.00   0.0  0
 F48  CONST_23  C10  C11  O    C8      0.00   0.0  0
 F48  CONST_24  C    N3   C7   C8    180.00   0.0  0
 F48  CONST_25  C1   N2   C7   C8    180.00   0.0  0
 F48  CONST_28  C    N3   C7   N2      0.00   0.0  0
 F48  CONST_29  N3   C    C1   N2      0.00   0.0  0
 F48  CONST_30  C3   C2   C1   N2    180.00   0.0  0
 F48  CONST_31  O    C11  C10  C9      0.00   0.0  0
 F48  CONST_32  C11  O    C8   C9      0.00   0.0  0
 F48  CONST_34  O    C8   C9   C10     0.00   0.0  0
 F48  CONST_36  C1   N2   C7   N3      0.00   0.0  0
 F48  CONST_37  C2   C1   C    N3    180.00   0.0  0
 F48  CONST_38  N    C4   C    N3    180.00   0.0  0
 F48  CONST_39  C3   C2   C1   C       0.00   0.0  0
 F48  CONST_40  C3   N    C4   C       0.00   0.0  0
 F48  CONST_41  C1   C    C4   N       0.00   0.0  0
 F48  CONST_42  C1   C2   C3   N       0.00   0.0  0
 F48  CONST_43  C15  N2   C7   C8      0.00   0.0  0
 F48  CONST_44  C15  N2   C7   N3    180.00   0.0  0
 F48  CONST_45  C    C1   N2   C15   180.00   0.0  0
 F48  CONST_46  C2   C1   N2   C15     0.00   0.0  0
 F48  CONST_47  C12  C11  O    C8    180.00   0.0  0
 F48  CONST_48  C12  C11  C10  C9    180.00   0.0  0
 F48  CONST_49  H4   N1   C6   C5    180.00   0.0  0
 F48  CONST_50  H2   C5   C6   N1    180.00   0.0  0
 F48  CONST_51  H5   C9   C8   C7      0.00   0.0  0
 F48  CONST_52  H6   C10  C9   C8    180.00   0.0  0
 F48  CONST_53  H1   C4   C    N3      0.00   0.0  0
 F48  CONST_54  H3   C6   C5   C2    180.00   0.0  0
 F48  Var_01    C18  C19  C20  C15    54.35  30.0  1
 F48  Var_02    C18  C17  C16  C15   -55.27  30.0  1
 F48  Var_03    C17  C18  C19  C20   -55.83  30.0  1
 F48  Var_04    C16  C17  C18  C19    56.42  30.0  1
 F48  Var_05    C13  C12  C11  C10   121.29  30.0  2
 F48  Var_06    C14  C13  C12  C11  -178.39  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
 F48  chir_01  C15  C20  N2  C16  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
 F48  plan-1  C7   0.020
 F48  plan-1  C8   0.020
 F48  plan-1  C9   0.020
 F48  plan-1  C10  0.020
 F48  plan-1  C11  0.020
 F48  plan-1  C12  0.020
 F48  plan-1  O    0.020
 F48  plan-1  H5   0.020
 F48  plan-1  H6   0.020
 F48  plan-2  C4   0.020
 F48  plan-2  C5   0.020
 F48  plan-2  C6   0.020
 F48  plan-2  N1   0.020
 F48  plan-2  C7   0.020
 F48  plan-2  C8   0.020
 F48  plan-2  N2   0.020
 F48  plan-2  N3   0.020
 F48  plan-2  C15  0.020
 F48  plan-2  C    0.020
 F48  plan-2  N    0.020
 F48  plan-2  C1   0.020
 F48  plan-2  C2   0.020
 F48  plan-2  C3   0.020
 F48  plan-2  H1   0.020
 F48  plan-2  H2   0.020
 F48  plan-2  H3   0.020
 F48  plan-2  H4   0.020

