# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 09:38:55 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 1-[5-[4-fluoranyl-2-(2-pyridin-3-ylethoxy)phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4cccnc4
#
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
 NZB  NZB  1-[5-[4-fluoranyl-2-(2-pyridin-3-ylethoxy)phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine  ligand  52  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NZB
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
 NZB  C3   C  CR5   0   0.371   3.6283  45.9706  59.4022
 NZB  C2   C  CH2   0  -0.415   2.4306  45.3270  60.0340
 NZB  C1   C  CH3   0  -0.523   0.7436  46.0067  58.4296
 NZB  N1   N  NR15  0  -0.459   4.7082  45.2907  58.9928
 NZB  C6   C  CR16  0  -0.282   5.1113  49.6205  58.1770
 NZB  C5   C  CR16  0  -0.290   5.7886  48.4503  57.9929
 NZB  C4   C  CR56  0   0.227   5.1875  47.2566  58.4587
 NZB  C7   C  CR6   0   0.068   3.8309  49.6753  58.8107
 NZB  C16  C  CH2   0  -0.183   5.4475  52.3734  61.4736
 NZB  C17  C  CH2   0  -0.545   6.6411  51.6028  62.0130
 NZB  C18  C  CR6   0   0.027   6.2588  50.2514  62.5459
 NZB  C15  C  CR6   0   0.392   3.7239  51.9390  59.8712
 NZB  C14  C  CR16  0  -0.538   3.0559  53.1301  60.1383
 NZB  C19  C  CR16  0  -0.173   6.1521  49.1328  61.7254
 NZB  C10  C  CR6   0  -0.076   3.1543  50.9747  59.0216
 NZB  C9   C  CR56  0  -0.111   3.9030  47.2974  59.0653
 NZB  C8   C  CR16  0  -0.365   3.2275  48.5225  59.2406
 NZB  C13  C  CR6   0   0.543   1.8220  53.3393  59.5479
 NZB  C12  C  CR16  0  -0.434   1.2308  52.4258  58.7041
 NZB  C11  C  CR16  0  -0.266   1.9176  51.2429  58.4541
 NZB  N2   N  N     0  -0.312   5.6662  46.0108  58.4240
 NZB  F    F  F     0  -0.316   1.1797  54.4859  59.8212
 NZB  N    N  NT    0  -0.381   1.3805  44.9090  59.1233
 NZB  C    C  CH3   0  -0.527   1.7904  43.8610  58.2162
 NZB  C22  C  CR16  0  -0.103   5.9612  50.0761  63.8942
 NZB  N3   N  N     0  -0.401   5.5833  48.9231  64.4332
 NZB  C21  C  CR16  0  -0.074   5.4837  47.8688  63.6322
 NZB  C20  C  CR16  0  -0.327   5.7595  47.9226  62.2741
 NZB  H1   H  HCH2  0   0.263   2.0029  46.0317  60.7509
 NZB  H2   H  HCH2  0   0.266   2.7532  44.4533  60.6075
 NZB  H3   H  HCH3  0   0.234   0.4090  46.7598  59.1446
 NZB  H4   H  HCH3  0   0.199   1.3899  46.5040  57.6918
 NZB  H5   H  HCH3  0   0.237  -0.1365  45.6401  57.8987
 NZB  H6   H  HNR5  0   0.423   4.8481  44.2947  59.0957
 NZB  H7   H  HCR6  0   0.246   5.5521  50.5449  57.8255
 NZB  H8   H  HCR6  0   0.254   6.7574  48.4340  57.5103
 NZB  H9   H  HCH2  0   0.241   5.7623  53.3650  61.1323
 NZB  H10  H  HCH2  0   0.234   4.6963  52.5095  62.2597
 NZB  H11  H  HCH2  0   0.263   7.3929  51.5025  61.2268
 NZB  H12  H  HCH2  0   0.265   7.0894  52.2070  62.8043
 NZB  H13  H  HCR6  0   0.297   3.4692  53.8863  60.7926
 NZB  H14  H  HCR6  0   0.271   6.3726  49.2049  60.6678
 NZB  H15  H  HCR6  0   0.251   2.2619  48.5566  59.7309
 NZB  H16  H  HCR6  0   0.273   0.2664  52.6221  58.2556
 NZB  H17  H  HCR6  0   0.261   1.4729  50.5043  57.7992
 NZB  H19  H  HCH3  0   0.234   2.2315  43.0334  58.7744
 NZB  H20  H  HCH3  0   0.238   0.9180  43.4760  57.6859
 NZB  H21  H  HCH3  0   0.198   2.5182  44.1836  57.4572
 NZB  H22  H  HCR6  0   0.253   6.0386  50.9215  64.5726
 NZB  H23  H  HCR6  0   0.258   5.1722  46.9369  64.0918
 NZB  H24  H  HCR6  0   0.269   5.6652  47.0368  61.6599
 NZB  O    O  O2    0  -0.457   4.9120  51.6201  60.4015

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
 NZB  C    N    single    1.445  0.020  1.445
 NZB  C1   N    single    1.446  0.020  1.446
 NZB  N    C2   single    1.451  0.020  1.451
 NZB  N2   C4   aromatic  1.335  0.020  1.335
 NZB  N2   N1   aromatic  1.327  0.020  1.327
 NZB  C5   C4   aromatic  1.415  0.020  1.415
 NZB  C5   C6   aromatic  1.365  0.020  1.365
 NZB  C4   C9   aromatic  1.421  0.020  1.421
 NZB  C11  C12  aromatic  1.391  0.020  1.391
 NZB  C11  C10  aromatic  1.387  0.020  1.387
 NZB  N1   C3   aromatic  1.340  0.020  1.340
 NZB  C6   C7   aromatic  1.430  0.020  1.430
 NZB  C12  C13  aromatic  1.377  0.020  1.377
 NZB  C9   C3   aromatic  1.396  0.020  1.396
 NZB  C9   C8   aromatic  1.410  0.020  1.410
 NZB  C3   C2   single    1.499  0.020  1.499
 NZB  C7   C8   aromatic  1.370  0.020  1.370
 NZB  C7   C10  single    1.480  0.020  1.480
 NZB  C10  C15  aromatic  1.406  0.020  1.406
 NZB  C13  F    single    1.342  0.020  1.342
 NZB  C13  C14  aromatic  1.384  0.020  1.384
 NZB  C15  C14  aromatic  1.392  0.020  1.392
 NZB  C15  O    single    1.340  0.020  1.340
 NZB  O    C16  single    1.415  0.020  1.415
 NZB  C16  C17  single    1.520  0.020  1.520
 NZB  C17  C18  single    1.502  0.020  1.502
 NZB  C19  C18  aromatic  1.391  0.020  1.391
 NZB  C19  C20  aromatic  1.386  0.020  1.386
 NZB  C18  C22  aromatic  1.392  0.020  1.392
 NZB  C20  C21  aromatic  1.387  0.020  1.387
 NZB  C22  N3   aromatic  1.328  0.020  1.328
 NZB  C21  N3   aromatic  1.328  0.020  1.328
 NZB  C2   H1   single    0.970  0.020  1.090
 NZB  C2   H2   single    0.970  0.020  1.090
 NZB  C1   H3   single    0.970  0.020  1.090
 NZB  C1   H4   single    0.970  0.020  1.090
 NZB  C1   H5   single    0.970  0.020  1.090
 NZB  N1   H6   single    0.860  0.020  1.020
 NZB  C6   H7   single    0.930  0.020  1.080
 NZB  C5   H8   single    0.930  0.020  1.080
 NZB  C16  H9   single    0.970  0.020  1.090
 NZB  C16  H10  single    0.970  0.020  1.090
 NZB  C17  H11  single    0.970  0.020  1.090
 NZB  C17  H12  single    0.970  0.020  1.090
 NZB  C14  H13  single    0.930  0.020  1.080
 NZB  C19  H14  single    0.930  0.020  1.080
 NZB  C8   H15  single    0.930  0.020  1.080
 NZB  C12  H16  single    0.930  0.020  1.080
 NZB  C11  H17  single    0.930  0.020  1.080
 NZB  C    H19  single    0.970  0.020  1.090
 NZB  C    H20  single    0.970  0.020  1.090
 NZB  C    H21  single    0.970  0.020  1.090
 NZB  C22  H22  single    0.930  0.020  1.080
 NZB  C21  H23  single    0.930  0.020  1.080
 NZB  C20  H24  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
 NZB  C9   C3   N1   104.47  3.000
 NZB  C9   C3   C2   131.82  3.000
 NZB  N1   C3   C2   123.69  3.000
 NZB  H2   C2   H1   106.66  3.000
 NZB  H2   C2   N    108.20  3.000
 NZB  H1   C2   N    108.32  3.000
 NZB  H2   C2   C3   109.16  3.000
 NZB  H1   C2   C3   108.20  3.000
 NZB  N    C2   C3   115.93  3.000
 NZB  H5   C1   H4   107.43  3.000
 NZB  H5   C1   H3   107.66  3.000
 NZB  H4   C1   H3   107.92  3.000
 NZB  H5   C1   N    109.48  3.000
 NZB  H4   C1   N    113.97  3.000
 NZB  H3   C1   N    110.16  3.000
 NZB  H6   N1   N2   118.59  3.000
 NZB  H6   N1   C3   125.46  3.000
 NZB  N2   N1   C3   115.94  3.000
 NZB  H7   C6   C7   118.42  3.000
 NZB  H7   C6   C5   119.09  3.000
 NZB  C7   C6   C5   122.49  3.000
 NZB  H8   C5   C4   120.94  3.000
 NZB  H8   C5   C6   121.15  3.000
 NZB  C4   C5   C6   117.91  3.000
 NZB  N2   C4   C9   111.22  3.000
 NZB  C9   C4   C5   120.01  3.000
 NZB  N2   C4   C5   128.77  3.000
 NZB  C8   C7   C10  119.51  3.000
 NZB  C10  C7   C6   120.41  3.000
 NZB  C8   C7   C6   120.08  3.000
 NZB  H10  C16  H9   107.95  3.000
 NZB  H10  C16  O    110.50  3.000
 NZB  H9   C16  O    110.77  3.000
 NZB  H10  C16  C17  110.29  3.000
 NZB  H9   C16  C17  110.12  3.000
 NZB  O    C16  C17  107.23  3.000
 NZB  H12  C17  H11  106.85  3.000
 NZB  H12  C17  C18  110.20  3.000
 NZB  H11  C17  C18  110.35  3.000
 NZB  H12  C17  C16  107.40  3.000
 NZB  H11  C17  C16  109.37  3.000
 NZB  C18  C17  C16  112.47  3.000
 NZB  C22  C18  C19  116.98  3.000
 NZB  C22  C18  C17  120.76  3.000
 NZB  C19  C18  C17  122.25  3.000
 NZB  O    C15  C10  115.81  3.000
 NZB  O    C15  C14  123.61  3.000
 NZB  C10  C15  C14  120.57  3.000
 NZB  H13  C14  C13  119.53  3.000
 NZB  H13  C14  C15  122.07  3.000
 NZB  C13  C14  C15  118.40  3.000
 NZB  H14  C19  C20  120.18  3.000
 NZB  H14  C19  C18  120.45  3.000
 NZB  C20  C19  C18  119.36  3.000
 NZB  C11  C10  C15  118.42  3.000
 NZB  C15  C10  C7   120.20  3.000
 NZB  C11  C10  C7   121.27  3.000
 NZB  C8   C9   C4   120.73  3.000
 NZB  C8   C9   C3   134.54  3.000
 NZB  C4   C9   C3   104.69  3.000
 NZB  H15  C8   C9   120.70  3.000
 NZB  H15  C8   C7   120.52  3.000
 NZB  C9   C8   C7   118.75  3.000
 NZB  F    C13  C12  119.08  3.000
 NZB  F    C13  C14  117.97  3.000
 NZB  C12  C13  C14  122.96  3.000
 NZB  H16  C12  C11  121.35  3.000
 NZB  H16  C12  C13  121.10  3.000
 NZB  C11  C12  C13  117.54  3.000
 NZB  H17  C11  C12  119.09  3.000
 NZB  H17  C11  C10  118.81  3.000
 NZB  C12  C11  C10  122.10  3.000
 NZB  C4   N2   N1   103.68  3.000
 NZB  C    N    C1   111.97  3.000
 NZB  C1   N    C2   113.64  3.000
 NZB  C    N    C2   113.41  3.000
 NZB  H21  C    H20  107.29  3.000
 NZB  H21  C    H19  107.93  3.000
 NZB  H20  C    H19  107.71  3.000
 NZB  H21  C    N    114.08  3.000
 NZB  H20  C    N    109.52  3.000
 NZB  H19  C    N    110.09  3.000
 NZB  H22  C22  N3   116.26  3.000
 NZB  H22  C22  C18  119.44  3.000
 NZB  N3   C22  C18  124.30  3.000
 NZB  C21  N3   C22  117.77  3.000
 NZB  H23  C21  C20  120.35  3.000
 NZB  H23  C21  N3   116.62  3.000
 NZB  C20  C21  N3   123.02  3.000
 NZB  H24  C20  C21  120.45  3.000
 NZB  H24  C20  C19  120.99  3.000
 NZB  C21  C20  C19  118.56  3.000
 NZB  C15  O    C16  120.58  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
 NZB  CONST_01  C4   N2   N1   C3      0.00   0.0  0
 NZB  CONST_02  N2   C4   C9   C3      0.00   0.0  0
 NZB  CONST_03  C5   C4   C9   C3    180.00   0.0  0
 NZB  CONST_04  C7   C8   C9   C3    180.00   0.0  0
 NZB  CONST_05  C5   C4   N2   N1    180.00   0.0  0
 NZB  CONST_06  C9   C4   N2   N1      0.00   0.0  0
 NZB  CONST_07  C4   C9   C3   N1      0.00   0.0  0
 NZB  CONST_08  C8   C9   C3   N1    180.00   0.0  0
 NZB  CONST_09  N2   C4   C5   C6    180.00   0.0  0
 NZB  CONST_10  C9   C4   C5   C6      0.00   0.0  0
 NZB  CONST_11  C9   C8   C7   C6      0.00   0.0  0
 NZB  CONST_14  C8   C9   C4   C5      0.00   0.0  0
 NZB  CONST_15  C8   C7   C6   C5      0.00   0.0  0
 NZB  CONST_16  C10  C7   C6   C5    180.00   0.0  0
 NZB  CONST_17  C7   C6   C5   C4      0.00   0.0  0
 NZB  CONST_18  C7   C8   C9   C4      0.00   0.0  0
 NZB  CONST_19  C12  C11  C10  C7    180.00   0.0  0
 NZB  CONST_20  C14  C15  C10  C7    180.00   0.0  0
 NZB  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 NZB  CONST_22  C21  N3   C22  C18     0.00   0.0  0
 NZB  CONST_23  C12  C11  C10  C15     0.00   0.0  0
 NZB  CONST_25  C12  C13  C14  C15     0.00   0.0  0
 NZB  CONST_26  C11  C12  C13  C14     0.00   0.0  0
 NZB  CONST_27  C11  C10  C15  C14     0.00   0.0  0
 NZB  CONST_28  N3   C22  C18  C19     0.00   0.0  0
 NZB  CONST_29  N3   C21  C20  C19     0.00   0.0  0
 NZB  CONST_30  C13  C12  C11  C10     0.00   0.0  0
 NZB  CONST_31  C9   C8   C7   C10   180.00   0.0  0
 NZB  CONST_32  C13  C14  C15  C10     0.00   0.0  0
 NZB  CONST_33  N2   N1   C3   C9      0.00   0.0  0
 NZB  CONST_34  N2   C4   C9   C8    180.00   0.0  0
 NZB  CONST_36  C20  C19  C18  C22     0.00   0.0  0
 NZB  CONST_37  C20  C21  N3   C22     0.00   0.0  0
 NZB  CONST_38  N2   N1   C3   C2    180.00   0.0  0
 NZB  CONST_39  C4   C9   C3   C2    180.00   0.0  0
 NZB  CONST_40  C8   C9   C3   C2      0.00   0.0  0
 NZB  CONST_41  O    C15  C10  C7      0.00   0.0  0
 NZB  CONST_42  C20  C19  C18  C17   180.00   0.0  0
 NZB  CONST_43  N3   C22  C18  C17   180.00   0.0  0
 NZB  CONST_44  F    C13  C14  C15   180.00   0.0  0
 NZB  CONST_45  O    C15  C14  C13   180.00   0.0  0
 NZB  CONST_46  F    C13  C12  C11   180.00   0.0  0
 NZB  CONST_47  O    C15  C10  C11   180.00   0.0  0
 NZB  CONST_48  H15  C8   C9   C3      0.00   0.0  0
 NZB  CONST_49  H6   N1   N2   C4    180.00   0.0  0
 NZB  CONST_50  H7   C6   C5   C4    180.00   0.0  0
 NZB  CONST_51  H8   C5   C6   C7    180.00   0.0  0
 NZB  CONST_52  H17  C11  C10  C7      0.00   0.0  0
 NZB  CONST_53  H24  C20  C19  C18   180.00   0.0  0
 NZB  CONST_54  H16  C12  C13  C14   180.00   0.0  0
 NZB  CONST_55  H22  C22  C18  C19   180.00   0.0  0
 NZB  CONST_56  H23  C21  C20  C19   180.00   0.0  0
 NZB  CONST_57  H13  C14  C15  C10   180.00   0.0  0
 NZB  CONST_58  H14  C19  C18  C22   180.00   0.0  0
 NZB  Var_01    N    C2   C3   N1    -90.21  30.0  2
 NZB  Var_02    C10  C15  O    C16  -166.81  30.0  2
 NZB  Var_03    C19  C18  C17  C16    85.17  30.0  2
 NZB  Var_04    C    N    C2   C3     64.64  30.0  2
 NZB  Var_05    O    C16  C17  C18   -61.62  30.0  2
 NZB  Var_06    H19  C    N    C2     51.93  30.0  3
 NZB  Var_07    H3   C1   N    C2    -52.27  30.0  3

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
 NZB  plan-1  C17  0.020
 NZB  plan-1  C18  0.020
 NZB  plan-1  C19  0.020
 NZB  plan-1  C22  0.020
 NZB  plan-1  N3   0.020
 NZB  plan-1  C21  0.020
 NZB  plan-1  C20  0.020
 NZB  plan-1  H14  0.020
 NZB  plan-1  H22  0.020
 NZB  plan-1  H23  0.020
 NZB  plan-1  H24  0.020
 NZB  plan-2  C7   0.020
 NZB  plan-2  C15  0.020
 NZB  plan-2  C14  0.020
 NZB  plan-2  C10  0.020
 NZB  plan-2  C13  0.020
 NZB  plan-2  C12  0.020
 NZB  plan-2  C11  0.020
 NZB  plan-2  F    0.020
 NZB  plan-2  H13  0.020
 NZB  plan-2  H16  0.020
 NZB  plan-2  H17  0.020
 NZB  plan-2  O    0.020
 NZB  plan-3  C3   0.020
 NZB  plan-3  C2   0.020
 NZB  plan-3  N1   0.020
 NZB  plan-3  C6   0.020
 NZB  plan-3  C5   0.020
 NZB  plan-3  C4   0.020
 NZB  plan-3  C7   0.020
 NZB  plan-3  C10  0.020
 NZB  plan-3  C9   0.020
 NZB  plan-3  C8   0.020
 NZB  plan-3  N2   0.020
 NZB  plan-3  H6   0.020
 NZB  plan-3  H7   0.020
 NZB  plan-3  H8   0.020
 NZB  plan-3  H15  0.020

