# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 29 16:04:41 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccccc4)C3=O
#
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
 00P  00P  (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide  peptide  62  33  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_00P
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
 00P  C1    C  CH2   0  -0.222   -4.5902  -0.8006  -0.5021
 00P  N1    N  NH1   0  -0.645   -3.6832   0.0571   0.2379
 00P  C2    C  CH1   0  -0.304   -5.8930  -1.0009   0.2595
 00P  N2    N  NH2   0  -0.803  -10.0725  -1.1764   1.2207
 00P  C3    C  CH2   0  -0.421   -6.7756  -2.0105  -0.4729
 00P  C4    C  CH2   0  -0.430   -8.0945  -2.2387   0.2557
 00P  C5    C  CH1   0  -0.054   -8.8555  -0.9333   0.4594
 00P  C6    C  CH2   0  -0.430   -7.9760   0.0675   1.1993
 00P  C7    C  CH2   0  -0.418   -6.6586   0.3062   0.4712
 00P  N07   N  NR5   0  -0.595    1.3025   0.7371  -0.8584
 00P  C08   C  CR5   0   0.745    1.0332   1.9847  -1.3944
 00P  O09   O  O     0  -0.475    1.6706   2.5660  -2.2431
 00P  N10   N  NR5   0  -0.362   -0.0835   2.4129  -0.7532
 00P  N11   N  NR5   0  -0.358   -0.3707   1.5390   0.2929
 00P  C12   C  CR5   0   0.745    0.4072   0.4246   0.1384
 00P  O13   O  O     0  -0.469    0.3280  -0.6122   0.7555
 00P  C14   C  CH2   0  -0.290   -0.4490   3.7954  -0.5638
 00P  C15   C  C1    0  -0.232   -1.7750   3.8607   0.1174
 00P  C16   C  C1    0  -0.179   -2.3704   2.8080   0.6601
 00P  C17   C  CH1   0  -0.260   -1.7533   1.4397   0.6816
 00P  C18   C  C     0   0.575   -2.5226   0.4918  -0.2547
 00P  O19   O  O     0  -0.469   -2.0895   0.2163  -1.3590
 00P  C32   C  CH2   0  -0.598    3.5228  -0.0819  -0.2742
 00P  S33   S  S     0   1.206    4.8433  -1.1774  -0.7995
 00P  O34   O  OS    0  -0.655    4.3158  -2.5391  -0.7928
 00P  O35   O  OS    0  -0.655    5.4011  -0.6372  -2.0356
 00P  C36   C  CR6   0  -0.167    6.0416  -1.0204   0.4924
 00P  C37   C  CR16  0  -0.213    5.9488  -1.8514   1.6008
 00P  C38   C  CR16  0  -0.217    6.8754  -1.7097   2.6213
 00P  C39   C  CR16  0  -0.210    7.8778  -0.7539   2.5242
 00P  C40   C  CR16  0  -0.218    7.9616   0.0655   1.4067
 00P  C41   C  CR16  0  -0.214    7.0400  -0.0623   0.3792
 00P  H1    H  HCH2  0   0.236   -4.7934  -0.3514  -1.4781
 00P  H1A   H  HCH2  0   0.246   -4.1168  -1.7696  -0.6876
 00P  HN1   H  HNH1  0   0.405   -3.8942   0.2368   1.2071
 00P  H2    H  HCH1  0   0.240   -5.6491  -1.4236   1.2433
 00P  HN2   H  HNH2  0   0.351  -10.5952  -0.3120   1.3000
 00P  HN2A  H  HNH2  0   0.325  -10.6739  -1.8072   0.7043
 00P  H3    H  HCH2  0   0.211   -6.9763  -1.6448  -1.4869
 00P  H3A   H  HCH2  0   0.232   -6.2432  -2.9584  -0.5869
 00P  H4    H  HCH2  0   0.223   -8.7097  -2.9472  -0.3077
 00P  H4A   H  HCH2  0   0.213   -7.9049  -2.6934   1.2344
 00P  H5    H  HCH1  0   0.186   -9.0646  -0.5141  -0.5395
 00P  H6    H  HCH2  0   0.228   -8.5099   1.0146   1.3213
 00P  H6A   H  HCH2  0   0.213   -7.7784  -0.3149   2.2069
 00P  H7    H  HCH2  0   0.223   -6.0595   1.0258   1.0355
 00P  H7A   H  HCH2  0   0.214   -6.8528   0.7676  -0.5044
 00P  H14   H  HCH2  0   0.267    0.3053   4.3376   0.0175
 00P  H14A  H  HCH2  0   0.281   -0.5089   4.2685  -1.5435
 00P  H15   H  H     0   0.271   -2.2435   4.8347   0.1611
 00P  H16   H  H     0   0.258   -3.3363   2.9093   1.1357
 00P  H17   H  HCH1  0   0.304   -1.7807   1.0591   1.7061
 00P  H31   H  HCH2  0   0.282    1.9865  -1.1443  -1.3660
 00P  H31A  H  HCH2  0   0.286    2.7030   0.1975  -2.2596
 00P  H32   H  HCH2  0   0.299    3.9409   0.9221  -0.1916
 00P  H32A  H  HCH2  0   0.303    3.2002  -0.4075   0.7155
 00P  H37   H  HCR6  0   0.267    5.1742  -2.6021   1.6741
 00P  H38   H  HCR6  0   0.254    6.8148  -2.3489   3.4908
 00P  H39   H  HCR6  0   0.254    8.5982  -0.6475   3.3234
 00P  H40   H  HCR6  0   0.255    8.7469   0.8042   1.3319
 00P  H41   H  HCR6  0   0.267    7.1075   0.5731  -0.4932
 00P  C31   C  CH2   0  -0.297    2.3718  -0.1291  -1.2755

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
 00P  C1   C2    single    1.522  0.020  1.522
 00P  C1   N1    single    1.451  0.020  1.451
 00P  C1   H1    single    0.970  0.020  1.090
 00P  C1   H1A   single    0.970  0.020  1.090
 00P  C18  N1    single    1.334  0.020  1.334
 00P  N1   HN1   single    0.860  0.020  1.020
 00P  C7   C2    single    1.530  0.020  1.530
 00P  C2   C3    single    1.528  0.020  1.528
 00P  C2   H2    single    0.970  0.020  1.090
 00P  C5   N2    single    1.456  0.020  1.456
 00P  N2   HN2   single    0.890  0.020  1.040
 00P  N2   HN2A  single    0.890  0.020  1.040
 00P  C3   C4    single    1.524  0.020  1.524
 00P  C3   H3    single    0.970  0.020  1.090
 00P  C3   H3A   single    0.970  0.020  1.090
 00P  C5   C4    single    1.525  0.020  1.525
 00P  C4   H4    single    0.970  0.020  1.090
 00P  C4   H4A   single    0.970  0.020  1.090
 00P  C6   C5    single    1.524  0.020  1.524
 00P  C5   H5    single    0.970  0.020  1.090
 00P  C7   C6    single    1.524  0.020  1.524
 00P  C6   H6    single    0.970  0.020  1.090
 00P  C6   H6A   single    0.970  0.020  1.090
 00P  C7   H7    single    0.970  0.020  1.090
 00P  C7   H7A   single    0.970  0.020  1.090
 00P  C08  N07   single    1.384  0.020  1.384
 00P  C12  N07   single    1.376  0.020  1.376
 00P  N07  C31   single    1.438  0.020  1.438
 00P  N10  C08   single    1.357  0.020  1.357
 00P  O09  C08   double    1.210  0.020  1.210
 00P  C14  N10   single    1.442  0.020  1.442
 00P  N10  N11   single    1.393  0.020  1.393
 00P  C17  N11   single    1.440  0.020  1.440
 00P  N11  C12   single    1.368  0.020  1.368
 00P  C12  O13   double    1.209  0.020  1.209
 00P  C15  C14   single    1.492  0.020  1.492
 00P  C14  H14   single    0.970  0.020  1.090
 00P  C14  H14A  single    0.970  0.020  1.090
 00P  C15  C16   double    1.326  0.020  1.326
 00P  C15  H15   single    0.930  0.020  1.080
 00P  C16  C17   single    1.501  0.020  1.501
 00P  C16  H16   single    0.930  0.020  1.080
 00P  C18  C17   single    1.539  0.020  1.539
 00P  C17  H17   single    0.970  0.020  1.090
 00P  O19  C18   double    1.218  0.020  1.218
 00P  C31  C32   single    1.526  0.020  1.526
 00P  C31  H31   single    0.970  0.020  1.090
 00P  C31  H31A  single    0.970  0.020  1.090
 00P  C32  S33   single    1.794  0.020  1.794
 00P  C32  H32   single    0.970  0.020  1.090
 00P  C32  H32A  single    0.970  0.020  1.090
 00P  O35  S33   double    1.460  0.020  1.460
 00P  C36  S33   single    1.769  0.020  1.769
 00P  S33  O34   double    1.460  0.020  1.460
 00P  C41  C36   aromatic  1.388  0.020  1.388
 00P  C36  C37   aromatic  1.388  0.020  1.388
 00P  C38  C37   aromatic  1.386  0.020  1.386
 00P  C37  H37   single    0.930  0.020  1.080
 00P  C39  C38   aromatic  1.388  0.020  1.388
 00P  C38  H38   single    0.930  0.020  1.080
 00P  C40  C39   aromatic  1.388  0.020  1.388
 00P  C39  H39   single    0.930  0.020  1.080
 00P  C40  C41   aromatic  1.386  0.020  1.386
 00P  C40  H40   single    0.930  0.020  1.080
 00P  C41  H41   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
 00P  H1A   C1   H1   107.03  3.000
 00P  H1A   C1   C2   109.78  3.000
 00P  H1    C1   C2   109.97  3.000
 00P  H1A   C1   N1   109.84  3.000
 00P  H1    C1   N1   109.18  3.000
 00P  C2    C1   N1   110.95  3.000
 00P  HN1   N1   C18  118.63  3.000
 00P  HN1   N1   C1   117.70  3.000
 00P  C18   N1   C1   123.24  3.000
 00P  H2    C2   C7   108.42  3.000
 00P  H2    C2   C3   107.66  3.000
 00P  C7    C2   C3   109.99  3.000
 00P  H2    C2   C1   107.99  3.000
 00P  C3    C2   C1   109.97  3.000
 00P  C7    C2   C1   112.65  3.000
 00P  HN2A  N2   HN2  105.36  3.000
 00P  HN2A  N2   C5   109.49  3.000
 00P  HN2   N2   C5   109.26  3.000
 00P  H3A   C3   H3   106.38  3.000
 00P  H3A   C3   C4   109.97  3.000
 00P  H3    C3   C4   109.49  3.000
 00P  H3A   C3   C2   109.97  3.000
 00P  H3    C3   C2   109.19  3.000
 00P  C4    C3   C2   111.70  3.000
 00P  H4A   C4   H4   106.76  3.000
 00P  H4A   C4   C5   108.80  3.000
 00P  H4    C4   C5   110.03  3.000
 00P  H4A   C4   C3   109.84  3.000
 00P  H4    C4   C3   109.71  3.000
 00P  C5    C4   C3   111.57  3.000
 00P  H5    C5   C6   107.42  3.000
 00P  H5    C5   C4   107.39  3.000
 00P  C6    C5   C4   109.83  3.000
 00P  H5    C5   N2   112.24  3.000
 00P  C6    C5   N2   109.76  3.000
 00P  C4    C5   N2   110.13  3.000
 00P  H6A   C6   H6   106.71  3.000
 00P  H6A   C6   C7   109.76  3.000
 00P  H6    C6   C7   109.84  3.000
 00P  H6A   C6   C5   108.75  3.000
 00P  H6    C6   C5   109.95  3.000
 00P  C7    C6   C5   111.70  3.000
 00P  H7A   C7   H7   106.22  3.000
 00P  H7A   C7   C6   109.75  3.000
 00P  H7    C7   C6   109.28  3.000
 00P  H7A   C7   C2   108.97  3.000
 00P  H7    C7   C2   111.08  3.000
 00P  C6    C7   C2   111.40  3.000
 00P  C31   N07  C12  123.86  3.000
 00P  C31   N07  C08  125.12  3.000
 00P  C12   N07  C08  111.02  3.000
 00P  N10   C08  O09  127.82  3.000
 00P  O09   C08  N07  127.01  3.000
 00P  N10   C08  N07  105.16  3.000
 00P  C14   N10  N11  116.77  3.000
 00P  N11   N10  C08  109.06  3.000
 00P  C14   N10  C08  124.96  3.000
 00P  C17   N11  C12  121.36  3.000
 00P  C12   N11  N10  108.00  3.000
 00P  C17   N11  N10  116.36  3.000
 00P  O13   C12  N11  127.14  3.000
 00P  O13   C12  N07  127.39  3.000
 00P  N11   C12  N07  105.48  3.000
 00P  H14A  C14  H14  107.45  3.000
 00P  H14A  C14  C15  110.03  3.000
 00P  H14   C14  C15  110.36  3.000
 00P  H14A  C14  N10  108.18  3.000
 00P  H14   C14  N10  111.69  3.000
 00P  C15   C14  N10  109.09  3.000
 00P  H15   C15  C16  120.26  3.000
 00P  H15   C15  C14  116.28  3.000
 00P  C16   C15  C14  123.46  3.000
 00P  H16   C16  C17  116.51  3.000
 00P  H16   C16  C15  120.45  3.000
 00P  C17   C16  C15  123.03  3.000
 00P  H17   C17  C18  110.07  3.000
 00P  H17   C17  C16  108.69  3.000
 00P  C18   C17  C16  110.32  3.000
 00P  H17   C17  N11  107.52  3.000
 00P  C18   C17  N11  111.01  3.000
 00P  C16   C17  N11  109.15  3.000
 00P  O19   C18  C17  120.89  3.000
 00P  O19   C18  N1   124.80  3.000
 00P  C17   C18  N1   114.28  3.000
 00P  H32A  C32  H32  108.63  3.000
 00P  H32A  C32  S33  107.52  3.000
 00P  H32   C32  S33  107.58  3.000
 00P  H32A  C32  C31  111.29  3.000
 00P  H32   C32  C31  111.55  3.000
 00P  S33   C32  C31  110.12  3.000
 00P  C36   S33  O35  109.07  3.000
 00P  C36   S33  O34  108.91  3.000
 00P  O35   S33  O34  119.14  3.000
 00P  O34   S33  C32  107.58  3.000
 00P  C36   S33  C32  103.33  3.000
 00P  O35   S33  C32  107.65  3.000
 00P  C41   C36  C37  121.75  3.000
 00P  C37   C36  S33  118.99  3.000
 00P  C41   C36  S33  119.26  3.000
 00P  H37   C37  C38  120.01  3.000
 00P  H37   C37  C36  121.17  3.000
 00P  C38   C37  C36  118.82  3.000
 00P  H38   C38  C39  120.26  3.000
 00P  H38   C38  C37  119.63  3.000
 00P  C39   C38  C37  120.11  3.000
 00P  H39   C39  C40  119.78  3.000
 00P  H39   C39  C38  119.80  3.000
 00P  C40   C39  C38  120.41  3.000
 00P  H40   C40  C41  119.66  3.000
 00P  H40   C40  C39  120.20  3.000
 00P  C41   C40  C39  120.14  3.000
 00P  H41   C41  C40  120.16  3.000
 00P  H41   C41  C36  121.07  3.000
 00P  C40   C41  C36  118.77  3.000
 00P  H31A  C31  H31  108.19  3.000
 00P  H31A  C31  C32  110.76  3.000
 00P  H31   C31  C32  110.48  3.000
 00P  H31A  C31  N07  107.92  3.000
 00P  H31   C31  N07  108.81  3.000
 00P  C32   C31  N07  110.60  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
 00P  CONST_01  C39  C40  C41  C36     0.00   0.0  0
 00P  CONST_02  C39  C38  C37  C36     0.00   0.0  0
 00P  CONST_03  C40  C41  C36  C37     0.00   0.0  0
 00P  CONST_04  C40  C39  C38  C37     0.00   0.0  0
 00P  CONST_05  C41  C36  C37  C38     0.00   0.0  0
 00P  CONST_06  C41  C40  C39  C38     0.00   0.0  0
 00P  CONST_08  N11  N10  C08  N07     0.00   0.0  0
 00P  CONST_09  N10  N11  C12  N07     0.00   0.0  0
 00P  CONST_11  N11  C12  N07  C08     0.00   0.0  0
 00P  CONST_13  C12  N11  N10  C08     0.00   0.0  0
 00P  CONST_14  C12  N07  C08  N10     0.00   0.0  0
 00P  CONST_16  C40  C41  C36  S33   180.00   0.0  0
 00P  CONST_17  C38  C37  C36  S33   180.00   0.0  0
 00P  CONST_18  O13  C12  N07  C08   180.00   0.0  0
 00P  CONST_19  C12  N07  C08  O09   180.00   0.0  0
 00P  CONST_21  N11  N10  C08  O09   180.00   0.0  0
 00P  CONST_22  C31  N07  C08  N10   180.00   0.0  0
 00P  CONST_23  O13  C12  N11  N10   180.00   0.0  0
 00P  CONST_24  C31  N07  C12  N11   180.00   0.0  0
 00P  CONST_26  H40  C40  C41  C36   180.00   0.0  0
 00P  CONST_27  H38  C38  C37  C36   180.00   0.0  0
 00P  CONST_28  H41  C41  C36  C37   180.00   0.0  0
 00P  CONST_29  H39  C39  C38  C37   180.00   0.0  0
 00P  CONST_30  H37  C37  C38  C39   180.00   0.0  0
 00P  CONST_31  C31  N07  C08  O09     0.00   0.0  0
 00P  CONST_32  C31  N07  C12  O13     0.00   0.0  0
 00P  CONST_33  C17  C18  N1   C1    180.00   0.0  0
 00P  CONST_34  HN1  N1   C18  C17     0.00   0.0  0
 00P  CONST_35  O19  C18  N1   C1      0.00   0.0  0
 00P  Var_01    C5   C6   C7   C2    -56.73  30.0  1
 00P  Var_02    C5   C4   C3   C2     56.46  30.0  1
 00P  Var_03    C15  C14  N10  C08   176.92  30.0  1
 00P  Var_04    C16  C15  C14  N10    11.04  30.0  1
 00P  Var_05    C17  C16  C15  C14     1.81  30.0  1
 00P  Var_06    C32  C31  N07  C08   102.87  30.0  3
 00P  Var_07    C41  C36  S33  C32   -91.29  30.0  2
 00P  Var_08    C18  N1   C1   C2   -173.76  30.0  3
 00P  Var_09    S33  C32  C31  N07   179.52  30.0  3
 00P  Var_10    C36  S33  C32  C31  -178.42  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
 00P  chir_01  C2   C1   C7   C3   negativ
 00P  chir_02  C5   N2   C4   C6   positiv
 00P  chir_03  C17  N11  C16  C18  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
 00P  plan-1  S33  0.020
 00P  plan-1  C36  0.020
 00P  plan-1  C37  0.020
 00P  plan-1  C38  0.020
 00P  plan-1  C39  0.020
 00P  plan-1  C40  0.020
 00P  plan-1  C41  0.020
 00P  plan-1  H37  0.020
 00P  plan-1  H38  0.020
 00P  plan-1  H39  0.020
 00P  plan-1  H40  0.020
 00P  plan-1  H41  0.020
 00P  plan-2  C1   0.020
 00P  plan-2  N1   0.020
 00P  plan-2  C17  0.020
 00P  plan-2  C18  0.020
 00P  plan-2  O19  0.020
 00P  plan-2  HN1  0.020
 00P  plan-3  N07  0.020
 00P  plan-3  C08  0.020
 00P  plan-3  O09  0.020
 00P  plan-3  N10  0.020
 00P  plan-3  N11  0.020
 00P  plan-3  C12  0.020
 00P  plan-3  O13  0.020
 00P  plan-3  C14  0.020
 00P  plan-3  C17  0.020
 00P  plan-3  C31  0.020

