# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 10:35:29 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1sccn1
#
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
 995  995  N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide  ligand  66  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_995
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
 995  CX    C  C     0   0.404   1.9513   1.7370   0.0117
 995  CY    C  CH1   0  -0.175   1.5259   0.2877   0.1932
 995  CZ    C  CR5   0  -0.070   2.7389   2.3399   1.1003
 995  OX    O  O     0  -0.366   1.7070   2.3800  -0.9819
 995  S1    S  S2    0   0.304   3.3425   3.9439   0.9266
 995  C2    C  CR15  0  -0.491   4.0393   3.8160   2.4729
 995  C3    C  CR15  0  -0.013   3.7744   2.5885   3.0105
 995  N1    N  N     0  -0.368   3.0392   1.7649   2.2255
 995  C6    C  CH2   0  -0.467   2.6774  -0.6249  -0.2382
 995  C7    C  CH2   0  -0.446   2.4152  -2.0958   0.0601
 995  N2    N  NH1   0  -0.645   0.3388   0.0126  -0.5686
 995  C8    C  C     0   0.573  -0.8257   0.6240  -0.2881
 995  C9    C  CH1   0  -0.188  -1.9503   0.3327  -1.2823
 995  C10   C  CH1   0  -0.276  -1.7481   1.1208  -2.5911
 995  C11   C  CH3   0  -0.649  -2.7854   0.7125  -3.6322
 995  C12   C  CH3   0  -0.668  -1.7301   2.6344  -2.3951
 995  N3    N  NH1   0  -0.643  -3.2283   0.6138  -0.6912
 995  C13   C  C     0   0.576  -3.7139  -0.1151   0.3307
 995  C14   C  CH2   0  -0.594  -5.0001   0.3964   0.9397
 995  C15   C  CH2   0  -0.399  -5.9814  -0.7251   1.2605
 995  C16   C  CH1   0  -0.233  -7.2331  -0.2619   2.0074
 995  C17   C  CH3   0  -0.662  -8.0606   0.7288   1.1937
 995  C18   C  CH3   0  -0.651  -8.0855  -1.4665   2.3946
 995  O2    O  O     0  -0.500  -3.1451  -1.1196   0.7353
 995  O3    O  O     0  -0.480  -0.9606   1.3633   0.6713
 995  C19   C  CH2   0  -0.253   3.6203  -2.9567  -0.2864
 995  N4    N  NH1   0  -0.610   3.3662  -4.3521   0.0128
 995  C20   C  CH1   0   0.205   4.4741  -5.2248  -0.3210
 995  N5    N  NH2   0  -0.818   4.2565  -6.4894   0.3662
 995  N6    N  NH2   0  -0.783   4.5227  -5.3848  -1.7513
 995  HY    H  HCH1  0   0.282   1.3313   0.1130   1.2548
 995  H2    H  HCR5  0   0.322   4.5992   4.6256   2.9136
 995  H3    H  HCR5  0   0.285   4.1055   2.2577   3.9838
 995  H61   H  HCH2  0   0.248   2.8750  -0.4825  -1.3053
 995  H62   H  HCH2  0   0.261   3.5801  -0.3074   0.2890
 995  H71   H  HCH2  0   0.227   2.1745  -2.2078   1.1227
 995  H72   H  HCH2  0   0.230   1.5473  -2.4581  -0.4965
 995  HN2   H  HNH1  0   0.407   0.4188  -0.5307  -1.4143
 995  H9    H  HCH1  0   0.280  -1.9067  -0.7319  -1.5350
 995  H10   H  HCH1  0   0.251  -0.7655   0.8251  -2.9703
 995  H111  H  HCH3  0   0.222  -3.7902   1.0305  -3.3503
 995  H112  H  HCH3  0   0.238  -2.5551   1.1736  -4.5932
 995  H113  H  HCH3  0   0.233  -2.8034  -0.3686  -3.7772
 995  H121  H  HCH3  0   0.245  -0.9808   2.9489  -1.6702
 995  H122  H  HCH3  0   0.242  -1.4958   3.1238  -3.3409
 995  H123  H  HCH3  0   0.218  -2.6976   3.0261  -2.0723
 995  HN3   H  HNH1  0   0.399  -3.6887   1.4778  -0.9259
 995  H141  H  HCH2  0   0.253  -5.4587   1.1401   0.2857
 995  H142  H  HCH2  0   0.264  -4.7298   0.9228   1.8622
 995  H151  H  HCH2  0   0.230  -5.4703  -1.4802   1.8619
 995  H152  H  HCH2  0   0.218  -6.2851  -1.2203   0.3311
 995  H16   H  HCH1  0   0.213  -6.9092   0.2363   2.9294
 995  H171  H  HCH3  0   0.213  -8.3527   0.2906   0.2359
 995  H172  H  HCH3  0   0.228  -8.9747   1.0020   1.7234
 995  H173  H  HCH3  0   0.229  -7.5196   1.6521   0.9845
 995  H181  H  HCH3  0   0.213  -8.4457  -1.9897   1.5051
 995  H182  H  HCH3  0   0.224  -7.5216  -2.1825   2.9953
 995  H183  H  HCH3  0   0.225  -8.9602  -1.1631   2.9726
 995  H191  H  HCH2  0   0.223   3.8377  -2.8687  -1.3531
 995  H192  H  HCH2  0   0.188   4.5069  -2.5682   0.2416
 995  HN4   H  HNH1  0   0.338   3.1634  -4.4410   1.0020
 995  H20   H  HCH1  0   0.173   5.4390  -4.7650  -0.0354
 995  HN51  H  HNH2  0   0.345   4.9958  -7.1307   0.1050
 995  HN52  H  HNH2  0   0.343   4.3545  -6.3617   1.3682
 995  HN61  H  HNH2  0   0.347   5.3915  -5.8245  -2.0264
 995  HN62  H  HNH2  0   0.334   3.7712  -5.9987  -2.0457

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
 995  CX   CY    single    1.521  0.020  1.521
 995  CX   CZ    single    1.473  0.020  1.473
 995  CX   OX    double    1.208  0.020  1.208
 995  CY   C6    single    1.531  0.020  1.531
 995  CY   N2    single    1.437  0.020  1.437
 995  CY   HY    single    0.970  0.020  1.090
 995  CZ   S1    aromatic  1.723  0.020  1.723
 995  CZ   N1    aromatic  1.299  0.020  1.299
 995  S1   C2    aromatic  1.701  0.020  1.701
 995  C2   C3    aromatic  1.366  0.020  1.366
 995  C2   H2    single    0.930  0.020  1.080
 995  C3   N1    aromatic  1.355  0.020  1.355
 995  C3   H3    single    0.930  0.020  1.080
 995  C6   C7    single    1.524  0.020  1.524
 995  C6   H61   single    0.970  0.020  1.090
 995  C6   H62   single    0.970  0.020  1.090
 995  C7   C19   single    1.521  0.020  1.521
 995  C7   H71   single    0.970  0.020  1.090
 995  C7   H72   single    0.970  0.020  1.090
 995  N2   C8    single    1.345  0.020  1.345
 995  N2   HN2   single    0.860  0.020  1.020
 995  C8   C9    single    1.529  0.020  1.529
 995  C8   O3    double    1.219  0.020  1.219
 995  C9   C10   single    1.541  0.020  1.541
 995  C9   N3    single    1.436  0.020  1.436
 995  C9   H9    single    0.970  0.020  1.090
 995  C10  C11   single    1.525  0.020  1.525
 995  C10  C12   single    1.526  0.020  1.526
 995  C10  H10   single    0.970  0.020  1.090
 995  C11  H111  single    0.970  0.020  1.090
 995  C11  H112  single    0.970  0.020  1.090
 995  C11  H113  single    0.970  0.020  1.090
 995  C12  H121  single    0.970  0.020  1.090
 995  C12  H122  single    0.970  0.020  1.090
 995  C12  H123  single    0.970  0.020  1.090
 995  N3   C13   single    1.346  0.020  1.346
 995  N3   HN3   single    0.860  0.020  1.020
 995  C13  C14   single    1.512  0.020  1.512
 995  C13  O2    double    1.223  0.020  1.223
 995  C14  C15   single    1.524  0.020  1.524
 995  C14  H141  single    0.970  0.020  1.090
 995  C14  H142  single    0.970  0.020  1.090
 995  C15  C16   single    1.529  0.020  1.529
 995  C15  H151  single    0.970  0.020  1.090
 995  C15  H152  single    0.970  0.020  1.090
 995  C16  C17   single    1.526  0.020  1.526
 995  C16  C18   single    1.526  0.020  1.526
 995  C16  H16   single    0.970  0.020  1.090
 995  C17  H171  single    0.970  0.020  1.090
 995  C17  H172  single    0.970  0.020  1.090
 995  C17  H173  single    0.970  0.020  1.090
 995  C18  H181  single    0.970  0.020  1.090
 995  C18  H182  single    0.970  0.020  1.090
 995  C18  H183  single    0.970  0.020  1.090
 995  C19  N4    single    1.450  0.020  1.450
 995  C19  H191  single    0.970  0.020  1.090
 995  C19  H192  single    0.970  0.020  1.090
 995  N4   C20   single    1.449  0.020  1.449
 995  N4   HN4   single    0.890  0.020  1.040
 995  C20  N5    single    1.456  0.020  1.456
 995  C20  N6    single    1.440  0.020  1.440
 995  C20  H20   single    0.970  0.020  1.090
 995  N5   HN51  single    0.890  0.020  1.040
 995  N5   HN52  single    0.890  0.020  1.040
 995  N6   HN61  single    0.890  0.020  1.040
 995  N6   HN62  single    0.890  0.020  1.040

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
 995  OX    CX   CZ    119.87  3.000
 995  OX    CX   CY    123.26  3.000
 995  CZ    CX   CY    116.83  3.000
 995  HY    CY   N2    109.70  3.000
 995  HY    CY   C6    108.19  3.000
 995  N2    CY   C6    110.96  3.000
 995  HY    CY   CX    108.54  3.000
 995  N2    CY   CX    110.50  3.000
 995  C6    CY   CX    108.90  3.000
 995  N1    CZ   S1    114.75  3.000
 995  N1    CZ   CX    125.65  3.000
 995  S1    CZ   CX    119.61  3.000
 995  C2    S1   CZ     88.96  3.000
 995  H2    C2   C3    127.91  3.000
 995  H2    C2   S1    121.85  3.000
 995  C3    C2   S1    110.24  3.000
 995  H3    C3   N1    120.16  3.000
 995  H3    C3   C2    124.78  3.000
 995  N1    C3   C2    115.06  3.000
 995  C3    N1   CZ    111.00  3.000
 995  H62   C6   H61   106.47  3.000
 995  H62   C6   C7    109.16  3.000
 995  H61   C6   C7    110.34  3.000
 995  H62   C6   CY    108.19  3.000
 995  H61   C6   CY    109.44  3.000
 995  C7    C6   CY    113.00  3.000
 995  H72   C7   H71   106.60  3.000
 995  H72   C7   C19   109.00  3.000
 995  H71   C7   C19   109.71  3.000
 995  H72   C7   C6    110.92  3.000
 995  H71   C7   C6    109.06  3.000
 995  C19   C7   C6    111.44  3.000
 995  HN2   N2   C8    119.24  3.000
 995  HN2   N2   CY    118.83  3.000
 995  C8    N2   CY    121.18  3.000
 995  O3    C8   C9    123.10  3.000
 995  O3    C8   N2    122.39  3.000
 995  C9    C8   N2    114.50  3.000
 995  H9    C9   N3    108.71  3.000
 995  H9    C9   C10   107.22  3.000
 995  N3    C9   C10   111.49  3.000
 995  H9    C9   C8    107.81  3.000
 995  N3    C9   C8    110.47  3.000
 995  C10   C9   C8    110.99  3.000
 995  H10   C10  C12   107.58  3.000
 995  H10   C10  C11   107.57  3.000
 995  C12   C10  C11   111.17  3.000
 995  H10   C10  C9    105.90  3.000
 995  C12   C10  C9    113.56  3.000
 995  C11   C10  C9    110.70  3.000
 995  H113  C11  H112  107.78  3.000
 995  H113  C11  H111  107.94  3.000
 995  H112  C11  H111  107.40  3.000
 995  H113  C11  C10   111.54  3.000
 995  H112  C11  C10   110.16  3.000
 995  H111  C11  C10   111.84  3.000
 995  H123  C12  H122  106.60  3.000
 995  H123  C12  H121  108.01  3.000
 995  H122  C12  H121  107.45  3.000
 995  H123  C12  C10   112.52  3.000
 995  H122  C12  C10   109.65  3.000
 995  H121  C12  C10   112.33  3.000
 995  HN3   N3   C13   118.48  3.000
 995  HN3   N3   C9    118.62  3.000
 995  C13   N3   C9    121.85  3.000
 995  O2    C13  C14   122.69  3.000
 995  O2    C13  N3    121.88  3.000
 995  C14   C13  N3    115.43  3.000
 995  H142  C14  H141  106.31  3.000
 995  H142  C14  C15   109.57  3.000
 995  H141  C14  C15   110.91  3.000
 995  H142  C14  C13   106.96  3.000
 995  H141  C14  C13   110.28  3.000
 995  C15   C14  C13   112.54  3.000
 995  H152  C15  H151  106.52  3.000
 995  H152  C15  C16   108.92  3.000
 995  H151  C15  C16   108.87  3.000
 995  H152  C15  C14   109.41  3.000
 995  H151  C15  C14   108.86  3.000
 995  C16   C15  C14   114.00  3.000
 995  H16   C16  C18   108.08  3.000
 995  H16   C16  C17   108.27  3.000
 995  C18   C16  C17   110.18  3.000
 995  H16   C16  C15   107.84  3.000
 995  C18   C16  C15   110.00  3.000
 995  C17   C16  C15   112.33  3.000
 995  H173  C17  H172  107.27  3.000
 995  H173  C17  H171  107.69  3.000
 995  H172  C17  H171  107.57  3.000
 995  H173  C17  C16   112.52  3.000
 995  H172  C17  C16   110.98  3.000
 995  H171  C17  C16   110.60  3.000
 995  H183  C18  H182  107.76  3.000
 995  H183  C18  H181  107.45  3.000
 995  H182  C18  H181  107.70  3.000
 995  H183  C18  C16   111.27  3.000
 995  H182  C18  C16   111.65  3.000
 995  H181  C18  C16   110.83  3.000
 995  H192  C19  H191  106.21  3.000
 995  H192  C19  N4    112.41  3.000
 995  H191  C19  N4    108.30  3.000
 995  H192  C19  C7    109.18  3.000
 995  H191  C19  C7    109.55  3.000
 995  N4    C19  C7    111.04  3.000
 995  HN4   N4   C20   108.96  3.000
 995  HN4   N4   C19   108.71  3.000
 995  C20   N4   C19   113.46  3.000
 995  H20   C20  N6    105.86  3.000
 995  H20   C20  N5    111.68  3.000
 995  N6    C20  N5    112.18  3.000
 995  H20   C20  N4    110.91  3.000
 995  N6    C20  N4    108.75  3.000
 995  N5    C20  N4    107.46  3.000
 995  HN52  N5   HN51  105.30  3.000
 995  HN52  N5   C20   110.02  3.000
 995  HN51  N5   C20   108.61  3.000
 995  HN62  N6   HN61  107.12  3.000
 995  HN62  N6   C20   109.31  3.000
 995  HN61  N6   C20   110.32  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
 995  CONST_01  C3    C2   S1   CZ      0.00   0.0  0
 995  CONST_02  C2    C3   N1   CZ      0.00   0.0  0
 995  CONST_03  C3    N1   CZ   S1      0.00   0.0  0
 995  CONST_04  N1    C3   C2   S1      0.00   0.0  0
 995  CONST_05  N1    CZ   S1   C2      0.00   0.0  0
 995  CONST_06  C2    S1   CZ   CX    180.00   0.0  0
 995  CONST_07  C3    N1   CZ   CX    180.00   0.0  0
 995  CONST_08  H2    C2   S1   CZ    180.00   0.0  0
 995  CONST_09  H3    C3   N1   CZ    180.00   0.0  0
 995  CONST_10  C9    C8   N2   CY    180.00   0.0  0
 995  CONST_11  O3    C8   N2   CY      0.00   0.0  0
 995  CONST_12  C14   C13  N3   C9    180.00   0.0  0
 995  CONST_13  O2    C13  N3   C9      0.00   0.0  0
 995  CONST_14  HN2   N2   C8   C9      0.00   0.0  0
 995  CONST_15  HN3   N3   C13  C14     0.00   0.0  0
 995  Var_01    S1    CZ   CX   CY    176.17  30.0  2
 995  Var_02    C19   C7   C6   CY   -175.76  30.0  3
 995  Var_03    N4    C19  C7   C6    179.45  30.0  3
 995  Var_04    C20   N4   C19  C7    178.93  30.0  3
 995  Var_05    C15   C14  C13  N3    138.62  30.0  3
 995  Var_06    C16   C15  C14  C13   174.09  30.0  3
 995  Var_07    C17   C16  C15  C14    62.10  30.0  3
 995  Var_08    N5    C20  N4   C19   163.84  30.0  3
 995  Var_09    H111  C11  C10  C9     68.18  30.0  3
 995  Var_10    H121  C12  C10  C9     55.59  30.0  3
 995  Var_11    H171  C17  C16  C15    57.56  30.0  3
 995  Var_12    H181  C18  C16  C15   -63.32  30.0  3
 995  Var_13    HN51  N5   C20  N4    176.98  30.0  3
 995  Var_14    HN61  N6   C20  N4    168.13  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
 995  chir_01  CY  CX  C6  N2   positiv
 995  chir_02  C9  N3  C8  C10  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
 995  plan-1  CX   0.020
 995  plan-1  CZ   0.020
 995  plan-1  S1   0.020
 995  plan-1  C2   0.020
 995  plan-1  C3   0.020
 995  plan-1  N1   0.020
 995  plan-1  H2   0.020
 995  plan-1  H3   0.020
 995  plan-2  CY   0.020
 995  plan-2  N2   0.020
 995  plan-2  C8   0.020
 995  plan-2  C9   0.020
 995  plan-2  O3   0.020
 995  plan-2  HN2  0.020
 995  plan-3  C9   0.020
 995  plan-3  N3   0.020
 995  plan-3  C13  0.020
 995  plan-3  C14  0.020
 995  plan-3  O2   0.020
 995  plan-3  HN3  0.020
 995  plan-4  CX   0.020
 995  plan-4  CY   0.020
 995  plan-4  CZ   0.020
 995  plan-4  OX   0.020

