# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:07:24 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
#
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
 NOW  NOW  Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide  ligand  57  28  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NOW
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
 NOW  O18   O  O     0  -0.474  -0.6995  -1.5175   1.3525
 NOW  C17   C  C     0   0.520  -0.0263  -0.8246   0.6030
 NOW  C19   C  CR5   0   0.337   1.4460  -0.9034   0.5491
 NOW  N23   N  NR5   0  -0.322   2.2113  -1.3177   1.5819
 NOW  C24   C  CH3   0  -0.514   1.8084  -1.7286   2.9103
 NOW  N22   N  N     0  -0.289   3.4972  -1.3360   1.2592
 NOW  C21   C  CR5   0   0.336   3.5840  -0.9379   0.0002
 NOW  C25   C  CT    0  -0.192   4.8965  -0.8578  -0.7344
 NOW  C28   C  CH3   0  -0.638   6.0676  -1.1629   0.1980
 NOW  C27   C  CH3   0  -0.633   4.8809  -1.8810  -1.8773
 NOW  C26   C  CH3   0  -0.634   5.0675   0.5498  -1.3177
 NOW  C20   C  CR15  0  -0.552   2.3047  -0.6419  -0.4979
 NOW  N16   N  NH1   0  -0.655  -0.5718   0.0502  -0.2581
 NOW  C9    C  CH1   0  -0.171  -1.9982   0.1973  -0.3582
 NOW  C10   C  C     0   0.557  -2.6271  -1.1156  -0.8272
 NOW  N12   N  NH1   0  -0.633  -3.8567  -1.3430  -0.3407
 NOW  C13   C  CH2   0  -0.363  -4.6291  -2.5178  -0.6718
 NOW  C14   C  C1    0  -0.019  -4.2934  -3.6724   0.2289
 NOW  N15   N  N     0  -0.542  -5.1982  -4.3472   0.7938
 NOW  O11   O  O     0  -0.481  -2.0697  -1.8452  -1.6279
 NOW  C8    C  CH2   0  -0.552  -2.3436   1.3072  -1.3620
 NOW  C5    C  CR6   0   0.142  -1.7423   2.6288  -0.9675
 NOW  C3    C  CR16  0  -0.350  -0.6301   3.1397  -1.6298
 NOW  C1    C  CR16  0  -0.226  -0.0707   4.3457  -1.2256
 NOW  C6    C  CR16  0  -0.347  -2.2800   3.3481   0.0973
 NOW  C4    C  CR6   0   0.118  -1.7333   4.5572   0.5147
 NOW  C7    C  CH3   0  -0.724  -2.3193   5.3001   1.6800
 NOW  C2    C  CR16  0  -0.314  -0.6174   5.0483  -0.1628
 NOW  H24   H  HCH3  0   0.256   1.3694  -2.7239   2.8972
 NOW  H24A  H  HCH3  0   0.263   2.6979  -1.7371   3.5320
 NOW  H24B  H  HCH3  0   0.258   1.0898  -1.0299   3.3289
 NOW  H28   H  HCH3  0   0.227   5.9952  -2.1622   0.6283
 NOW  H28A  H  HCH3  0   0.226   7.0043  -1.1102  -0.3598
 NOW  H28B  H  HCH3  0   0.226   6.1264  -0.4480   1.0198
 NOW  H27   H  HCH3  0   0.228   4.0481  -1.7088  -2.5612
 NOW  H27A  H  HCH3  0   0.228   5.8042  -1.8210  -2.4569
 NOW  H27B  H  HCH3  0   0.229   4.7908  -2.8982  -1.4922
 NOW  H26   H  HCH3  0   0.229   5.0674   1.3077  -0.5328
 NOW  H26A  H  HCH3  0   0.229   6.0146   0.6220  -1.8566
 NOW  H26B  H  HCH3  0   0.227   4.2709   0.7947  -2.0223
 NOW  H20   H  HCR5  0   0.272   2.0392  -0.3025  -1.4866
 NOW  HN16  H  HNH1  0   0.405   0.0212   0.7137  -0.7318
 NOW  H9    H  HCH1  0   0.283  -2.4134   0.4702   0.6186
 NOW  HN12  H  HNH1  0   0.408  -4.2109  -0.7499   0.3928
 NOW  H13   H  HCH2  0   0.273  -5.6898  -2.2848  -0.5916
 NOW  H13A  H  HCH2  0   0.272  -4.4272  -2.7968  -1.7079
 NOW  H14   H  H     0   0.230  -3.2252  -3.8757   0.3439
 NOW  HN15  H  H     0   0.347  -4.7901  -5.0954   1.3474
 NOW  H8    H  HCH2  0   0.276  -2.0027   1.0140  -2.3579
 NOW  H8A   H  HCH2  0   0.281  -3.4309   1.3900  -1.4089
 NOW  H3    H  HCR6  0   0.257  -0.2093   2.6040  -2.4732
 NOW  H1    H  HCR6  0   0.255   0.7908   4.7416  -1.7482
 NOW  H6    H  HCR6  0   0.242  -3.1520   2.9584   0.6136
 NOW  H7    H  HCH3  0   0.250  -1.9016   4.9373   2.6214
 NOW  H7A   H  HCH3  0   0.245  -2.1094   6.3675   1.6226
 NOW  H7B   H  HCH3  0   0.245  -3.3998   5.1696   1.7358
 NOW  H2    H  HCR6  0   0.249  -0.1778   5.9914   0.1401

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
 NOW  C17  O18   double    1.223  0.020  1.223
 NOW  N16  C17   single    1.343  0.020  1.343
 NOW  C19  C17   single    1.475  0.020  1.475
 NOW  C20  C19   aromatic  1.379  0.020  1.379
 NOW  C19  N23   aromatic  1.351  0.020  1.351
 NOW  N22  N23   aromatic  1.326  0.020  1.326
 NOW  N23  C24   single    1.448  0.020  1.448
 NOW  C24  H24   single    0.970  0.020  1.090
 NOW  C24  H24A  single    0.970  0.020  1.090
 NOW  C24  H24B  single    0.970  0.020  1.090
 NOW  C21  N22   aromatic  1.323  0.020  1.323
 NOW  C25  C21   single    1.506  0.020  1.506
 NOW  C21  C20   aromatic  1.404  0.020  1.404
 NOW  C28  C25   single    1.528  0.020  1.528
 NOW  C27  C25   single    1.534  0.020  1.534
 NOW  C25  C26   single    1.533  0.020  1.533
 NOW  C28  H28   single    0.970  0.020  1.090
 NOW  C28  H28A  single    0.970  0.020  1.090
 NOW  C28  H28B  single    0.970  0.020  1.090
 NOW  C27  H27   single    0.970  0.020  1.090
 NOW  C27  H27A  single    0.970  0.020  1.090
 NOW  C27  H27B  single    0.970  0.020  1.090
 NOW  C26  H26   single    0.970  0.020  1.090
 NOW  C26  H26A  single    0.970  0.020  1.090
 NOW  C26  H26B  single    0.970  0.020  1.090
 NOW  C20  H20   single    0.930  0.020  1.080
 NOW  N16  C9    single    1.437  0.020  1.437
 NOW  N16  HN16  single    0.860  0.020  1.020
 NOW  C10  C9    single    1.530  0.020  1.530
 NOW  C8   C9    single    1.536  0.020  1.536
 NOW  C9   H9    single    0.970  0.020  1.090
 NOW  O11  C10   double    1.218  0.020  1.218
 NOW  C10  N12   single    1.342  0.020  1.342
 NOW  C13  N12   single    1.444  0.020  1.444
 NOW  N12  HN12  single    0.860  0.020  1.020
 NOW  C14  C13   single    1.502  0.020  1.502
 NOW  C13  H13   single    0.970  0.020  1.090
 NOW  C13  H13A  single    0.970  0.020  1.090
 NOW  N15  C14   double    1.262  0.020  1.262
 NOW  C14  H14   single    0.930  0.020  1.080
 NOW  N15  HN15  single    0.890  0.020  1.040
 NOW  C8   C5    single    1.505  0.020  1.505
 NOW  C8   H8    single    0.970  0.020  1.090
 NOW  C8   H8A   single    0.970  0.020  1.090
 NOW  C6   C5    aromatic  1.393  0.020  1.393
 NOW  C5   C3    aromatic  1.392  0.020  1.392
 NOW  C3   C1    aromatic  1.390  0.020  1.390
 NOW  C3   H3    single    0.930  0.020  1.080
 NOW  C2   C1    aromatic  1.386  0.020  1.386
 NOW  C1   H1    single    0.930  0.020  1.080
 NOW  C6   C4    aromatic  1.391  0.020  1.391
 NOW  C6   H6    single    0.930  0.020  1.080
 NOW  C7   C4    single    1.501  0.020  1.501
 NOW  C4   C2    aromatic  1.395  0.020  1.395
 NOW  C7   H7    single    0.970  0.020  1.090
 NOW  C7   H7A   single    0.970  0.020  1.090
 NOW  C7   H7B   single    0.970  0.020  1.090
 NOW  C2   H2    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
 NOW  N16   C17  C19   114.62  3.000
 NOW  C19   C17  O18   122.79  3.000
 NOW  N16   C17  O18   122.58  3.000
 NOW  C20   C19  N23   106.61  3.000
 NOW  N23   C19  C17   123.64  3.000
 NOW  C20   C19  C17   129.71  3.000
 NOW  N22   N23  C24   119.30  3.000
 NOW  C24   N23  C19   129.13  3.000
 NOW  N22   N23  C19   111.57  3.000
 NOW  H24B  C24  H24A  109.06  3.000
 NOW  H24B  C24  H24   109.03  3.000
 NOW  H24A  C24  H24   109.29  3.000
 NOW  H24B  C24  N23   110.80  3.000
 NOW  H24A  C24  N23   107.45  3.000
 NOW  H24   C24  N23   111.16  3.000
 NOW  C21   N22  N23   106.92  3.000
 NOW  C20   C21  C25   127.56  3.000
 NOW  C20   C21  N22   109.95  3.000
 NOW  C25   C21  N22   122.49  3.000
 NOW  C26   C25  C27   109.27  3.000
 NOW  C26   C25  C28   109.27  3.000
 NOW  C27   C25  C28   109.23  3.000
 NOW  C26   C25  C21   109.37  3.000
 NOW  C27   C25  C21   108.60  3.000
 NOW  C28   C25  C21   111.08  3.000
 NOW  H28B  C28  H28A  107.89  3.000
 NOW  H28B  C28  H28   107.87  3.000
 NOW  H28A  C28  H28   107.63  3.000
 NOW  H28B  C28  C25   111.73  3.000
 NOW  H28A  C28  C25   109.65  3.000
 NOW  H28   C28  C25   111.90  3.000
 NOW  H27B  C27  H27A  107.96  3.000
 NOW  H27B  C27  H27   107.77  3.000
 NOW  H27A  C27  H27   107.70  3.000
 NOW  H27B  C27  C25   111.08  3.000
 NOW  H27A  C27  C25   110.50  3.000
 NOW  H27   C27  C25   111.68  3.000
 NOW  H26B  C26  H26A  107.44  3.000
 NOW  H26B  C26  H26   107.97  3.000
 NOW  H26A  C26  H26   108.00  3.000
 NOW  H26B  C26  C25   111.73  3.000
 NOW  H26A  C26  C25   110.19  3.000
 NOW  H26   C26  C25   111.34  3.000
 NOW  H20   C20  C21   128.00  3.000
 NOW  H20   C20  C19   127.04  3.000
 NOW  C21   C20  C19   104.95  3.000
 NOW  HN16  N16  C9    118.92  3.000
 NOW  HN16  N16  C17   119.41  3.000
 NOW  C9    N16  C17   120.94  3.000
 NOW  H9    C9   C8    108.51  3.000
 NOW  H9    C9   C10   109.35  3.000
 NOW  C8    C9   C10   109.11  3.000
 NOW  H9    C9   N16   109.84  3.000
 NOW  C8    C9   N16   110.04  3.000
 NOW  C10   C9   N16   109.97  3.000
 NOW  O11   C10  N12   123.80  3.000
 NOW  N12   C10  C9    114.27  3.000
 NOW  O11   C10  C9    121.83  3.000
 NOW  HN12  N12  C13   117.24  3.000
 NOW  HN12  N12  C10   119.10  3.000
 NOW  C13   N12  C10   123.00  3.000
 NOW  H13A  C13  H13   107.74  3.000
 NOW  H13A  C13  C14   109.35  3.000
 NOW  H13   C13  C14   109.75  3.000
 NOW  H13A  C13  N12   109.06  3.000
 NOW  H13   C13  N12   109.26  3.000
 NOW  C14   C13  N12   111.60  3.000
 NOW  H14   C14  N15   123.64  3.000
 NOW  H14   C14  C13   115.10  3.000
 NOW  N15   C14  C13   121.27  3.000
 NOW  HN15  N15  C14   110.45  3.000
 NOW  H8A   C8   H8    106.98  3.000
 NOW  H8A   C8   C5    110.04  3.000
 NOW  H8    C8   C5    110.49  3.000
 NOW  H8A   C8   C9    107.88  3.000
 NOW  H8    C8   C9    109.36  3.000
 NOW  C5    C8   C9    111.93  3.000
 NOW  C6    C5   C3    118.87  3.000
 NOW  C3    C5   C8    121.13  3.000
 NOW  C6    C5   C8    119.98  3.000
 NOW  H3    C3   C1    119.93  3.000
 NOW  H3    C3   C5    119.93  3.000
 NOW  C1    C3   C5    120.13  3.000
 NOW  H1    C1   C2    119.90  3.000
 NOW  H1    C1   C3    119.82  3.000
 NOW  C2    C1   C3    120.27  3.000
 NOW  H6    C6   C4    119.01  3.000
 NOW  H6    C6   C5    119.23  3.000
 NOW  C4    C6   C5    121.77  3.000
 NOW  C2    C4   C7    121.01  3.000
 NOW  C2    C4   C6    118.34  3.000
 NOW  C7    C4   C6    120.64  3.000
 NOW  H7B   C7   H7A   108.12  3.000
 NOW  H7B   C7   H7    107.18  3.000
 NOW  H7A   C7   H7    107.29  3.000
 NOW  H7B   C7   C4    111.57  3.000
 NOW  H7A   C7   C4    111.64  3.000
 NOW  H7    C7   C4    110.82  3.000
 NOW  H2    C2   C4    119.69  3.000
 NOW  H2    C2   C1    119.69  3.000
 NOW  C4    C2   C1    120.62  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
 NOW  CONST_01  N22   C21  C20  C19    0.00   0.0  0
 NOW  CONST_02  C21   N22  N23  C19    0.00   0.0  0
 NOW  CONST_03  C21   C20  C19  N23    0.00   0.0  0
 NOW  CONST_04  C20   C21  N22  N23    0.00   0.0  0
 NOW  CONST_05  C20   C19  N23  N22    0.00   0.0  0
 NOW  CONST_06  C2    C4   C6   C5     0.00   0.0  0
 NOW  CONST_07  C2    C1   C3   C5     0.00   0.0  0
 NOW  CONST_08  C4    C6   C5   C3     0.00   0.0  0
 NOW  CONST_09  C4    C2   C1   C3     0.00   0.0  0
 NOW  CONST_10  C6    C5   C3   C1     0.00   0.0  0
 NOW  CONST_11  C6    C4   C2   C1     0.00   0.0  0
 NOW  CONST_12  C21   C20  C19  C17  180.00   0.0  0
 NOW  CONST_13  N22   N23  C19  C17  180.00   0.0  0
 NOW  CONST_14  C25   C21  C20  C19  180.00   0.0  0
 NOW  CONST_15  C25   C21  N22  N23  180.00   0.0  0
 NOW  CONST_16  C20   C19  N23  C24  180.00   0.0  0
 NOW  CONST_17  C21   N22  N23  C24  180.00   0.0  0
 NOW  CONST_18  C4    C6   C5   C8   180.00   0.0  0
 NOW  CONST_19  C1    C3   C5   C8   180.00   0.0  0
 NOW  CONST_20  C7    C4   C6   C5   180.00   0.0  0
 NOW  CONST_21  C7    C4   C2   C1   180.00   0.0  0
 NOW  CONST_22  H20   C20  C19  N23  180.00   0.0  0
 NOW  CONST_23  H1    C1   C3   C5   180.00   0.0  0
 NOW  CONST_24  H6    C6   C5   C3   180.00   0.0  0
 NOW  CONST_25  H2    C2   C1   C3   180.00   0.0  0
 NOW  CONST_26  H3    C3   C5   C6   180.00   0.0  0
 NOW  CONST_27  C9    N16  C17  C19  180.00   0.0  0
 NOW  CONST_28  HN16  N16  C17  C19    0.00   0.0  0
 NOW  CONST_29  C9    N16  C17  O18    0.00   0.0  0
 NOW  CONST_30  C13   N12  C10  C9   180.00   0.0  0
 NOW  CONST_31  O11   C10  N12  C13    0.00   0.0  0
 NOW  CONST_32  HN12  N12  C10  C9     0.00   0.0  0
 NOW  Var_01    C20   C19  C17  O18  151.74  30.0  2
 NOW  Var_02    C28   C25  C21  N22   -5.28  30.0  3
 NOW  Var_03    C6    C5   C8   C9   -73.64  30.0  2
 NOW  Var_04    H24   C24  N23  C19   75.19  30.0  2
 NOW  Var_05    H7    C7   C4   C6    85.66  30.0  2
 NOW  Var_06    H28   C28  C25  C21   59.97  30.0  3
 NOW  Var_07    H27   C27  C25  C21   57.84  30.0  3
 NOW  Var_08    H26   C26  C25  C21   60.35  30.0  3
 NOW  Var_09    C14   C13  N12  C10   85.76  30.0  1
 NOW  Var_10    N15   C14  C13  N12  131.29  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
 NOW  chir_01  C9  N16  C10  C8  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
 NOW  plan-1  C17   0.020
 NOW  plan-1  C19   0.020
 NOW  plan-1  N23   0.020
 NOW  plan-1  C24   0.020
 NOW  plan-1  N22   0.020
 NOW  plan-1  C21   0.020
 NOW  plan-1  C25   0.020
 NOW  plan-1  C20   0.020
 NOW  plan-1  H20   0.020
 NOW  plan-2  C8    0.020
 NOW  plan-2  C5    0.020
 NOW  plan-2  C3    0.020
 NOW  plan-2  C1    0.020
 NOW  plan-2  C6    0.020
 NOW  plan-2  C4    0.020
 NOW  plan-2  C7    0.020
 NOW  plan-2  C2    0.020
 NOW  plan-2  H3    0.020
 NOW  plan-2  H1    0.020
 NOW  plan-2  H6    0.020
 NOW  plan-2  H2    0.020
 NOW  plan-3  O18   0.020
 NOW  plan-3  C17   0.020
 NOW  plan-3  C19   0.020
 NOW  plan-3  N16   0.020
 NOW  plan-3  C9    0.020
 NOW  plan-3  HN16  0.020
 NOW  plan-4  C9    0.020
 NOW  plan-4  C10   0.020
 NOW  plan-4  N12   0.020
 NOW  plan-4  C13   0.020
 NOW  plan-4  O11   0.020
 NOW  plan-4  HN12  0.020
 NOW  plan-5  C13   0.020
 NOW  plan-5  C14   0.020
 NOW  plan-5  N15   0.020
 NOW  plan-5  H14   0.020
 NOW  plan-5  HN15  0.020

