# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:43:23 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CCN1N2CCC[C@H]2C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)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
 N34  N34  N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide  ligand  63  34  .  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_N34
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
 N34  C4    C  CR66  0   0.421  -2.1324   0.5107   0.8975
 N34  C5    C  CR6   0   0.276  -4.9090   0.1907   0.5665
 N34  C6    C  CR66  0  -0.287  -2.6792  -0.6253   0.2925
 N34  C7    C  C     0  -0.406   1.4982   0.4034   0.4792
 N34  C8    C  C     0   0.455   1.8661   1.4286   1.3266
 N34  C10   C  C     0   0.611   2.5373  -0.3898  -0.1978
 N34  C13   C  CH2   0  -0.278   3.8665   2.4696  -0.7030
 N34  C15   C  CH3   0  -0.650   7.9960  -1.0372  -0.4576
 N34  C17   C  CH3   0  -0.633   7.5820  -2.5034   1.5115
 N34  C21   C  CT    0  -0.098   6.9876  -1.9794   0.2022
 N34  O31   O  OS    0  -0.651  -6.7828   2.3653  -0.3796
 N34  S34   S  S     0   1.318  -7.1424   0.9860  -0.6565
 N34  O30   O  OS    0  -0.659  -8.5280   0.5643  -0.5577
 N34  C18   C  CH3   0  -0.795  -6.5210   0.5568  -2.2642
 N34  N26   N  NC1   0  -0.822  -6.3064   0.0328   0.4286
 N34  C2    C  CR16  0  -0.229  -4.3900   1.3167   1.2124
 N34  C3    C  CR16  0  -0.281  -4.0443  -0.7862   0.1025
 N34  S33   S  S     0   1.387  -1.6018  -1.9397  -0.0969
 N34  O28   O  OS    0  -0.625  -1.4019  -2.7558   1.0863
 N34  O29   O  OS    0  -0.631  -1.9729  -2.6029  -1.3306
 N34  N23   N  NR16  0  -0.854  -0.2316  -1.0416  -0.3961
 N34  C9    C  CR6   0   0.692   0.1010   0.0218   0.3936
 N34  N22   N  N     0  -0.677  -0.7826   0.7348   1.0323
 N34  C1    C  CR16  0  -0.331  -3.0298   1.4793   1.3593
 N34  O27   O  O     0  -0.530   2.2921  -1.4909  -0.7102
 N34  N24   N  NT    0  -0.342   3.7810   0.1211  -0.2087
 N34  N25   N  NR5   0  -0.315   4.0413   1.3883   0.2811
 N34  C11   C  CH2   0  -0.492   3.5968   3.7179   0.1486
 N34  C14   C  CR15  0  -0.203   3.3275   1.7423   1.4883
 N34  C12   C  CH2   0  -0.461   3.6388   3.2280   1.6031
 N34  O32   O  OH1   0  -0.563   1.0346   2.1221   2.0340
 N34  C19   C  CH2   0  -0.400   5.6829  -1.2427   0.5422
 N34  C16   C  CH3   0  -0.645   6.7120  -3.1657  -0.7253
 N34  H13   H  HCH2  0   0.253   4.7688   2.5552  -1.3096
 N34  H13A  H  HCH2  0   0.233   3.0319   2.2670  -1.3822
 N34  H15   H  HCH3  0   0.227   8.9517  -1.5452  -0.6038
 N34  H15A  H  HCH3  0   0.225   7.6617  -0.6941  -1.4385
 N34  H15B  H  HCH3  0   0.223   8.1802  -0.1539   0.1583
 N34  H17   H  HCH3  0   0.221   7.8007  -1.6869   2.2036
 N34  H17A  H  HCH3  0   0.221   6.8922  -3.1863   2.0125
 N34  H17B  H  HCH3  0   0.223   8.5144  -3.0423   1.3302
 N34  H20   H  HCH2  0   0.255   4.6178  -1.3986  -1.3445
 N34  H20A  H  HCH2  0   0.249   5.5868   0.0546  -1.1955
 N34  H18   H  HCH3  0   0.293  -5.4519   0.7539  -2.3074
 N34  H18A  H  HCH3  0   0.300  -6.7219  -0.4949  -2.4545
 N34  H18B  H  HCH3  0   0.313  -7.0379   1.1750  -2.9964
 N34  HN26  H  HNC1  0   0.426  -6.6243  -0.9311   0.4026
 N34  H2    H  HCR6  0   0.287  -5.0595   2.0656   1.6102
 N34  H3    H  HCR6  0   0.302  -4.4322  -1.6700  -0.3892
 N34  HN23  H  HNR6  0   0.466   0.5970  -1.5484  -0.7668
 N34  H1    H  HCR6  0   0.286  -2.6383   2.3640   1.8434
 N34  H11   H  HCH2  0   0.260   4.3270   4.5054  -0.0289
 N34  H11A  H  HCH2  0   0.254   2.6153   4.1293  -0.0873
 N34  H14   H  HCR5  0   0.314   3.7046   1.1772   2.3489
 N34  H12   H  HCH2  0   0.266   4.6394   3.3338   2.0221
 N34  H12A  H  HCH2  0   0.263   2.9511   3.7605   2.2563
 N34  HO32  H  HOH1  0   0.497   0.0972   1.7722   1.8162
 N34  H19   H  HCH2  0   0.228   5.9041  -0.4432   1.2570
 N34  H19A  H  HCH2  0   0.226   5.0079  -1.9386   1.0526
 N34  H16   H  HCH3  0   0.226   7.6296  -3.7272  -0.9146
 N34  H16A  H  HCH3  0   0.222   5.9873  -3.8528  -0.2823
 N34  H16B  H  HCH3  0   0.225   6.3219  -2.8492  -1.6944
 N34  C20   C  CH2   0  -0.287   4.9442  -0.6332  -0.6444

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
 N34  C4   C6    aromatic  1.398  0.020  1.398
 N34  C4   N22   single    1.375  0.020  1.375
 N34  C4   C1    aromatic  1.399  0.020  1.399
 N34  C5   N26   single    1.413  0.020  1.413
 N34  C5   C2    aromatic  1.398  0.020  1.398
 N34  C5   C3    aromatic  1.385  0.020  1.385
 N34  C6   C3    aromatic  1.388  0.020  1.388
 N34  C6   S33   single    1.744  0.020  1.744
 N34  C7   C8    double    1.380  0.020  1.380
 N34  C7   C10   single    1.472  0.020  1.472
 N34  C7   C9    single    1.451  0.020  1.451
 N34  C8   C14   single    1.503  0.020  1.503
 N34  C8   O32   single    1.293  0.020  1.293
 N34  C10  O27   double    1.239  0.020  1.239
 N34  C10  N24   single    1.345  0.020  1.345
 N34  C13  N25   single    1.472  0.020  1.472
 N34  C13  C11   single    1.535  0.020  1.535
 N34  C15  C21   single    1.530  0.020  1.530
 N34  C17  C21   single    1.530  0.020  1.530
 N34  C20  N24   single    1.453  0.020  1.453
 N34  C20  C19   single    1.525  0.020  1.525
 N34  C21  C19   single    1.536  0.020  1.536
 N34  C21  C16   single    1.531  0.020  1.531
 N34  O31  S34   double    1.452  0.020  1.452
 N34  S34  O30   double    1.452  0.020  1.452
 N34  S34  C18   single    1.776  0.020  1.776
 N34  S34  N26   single    1.669  0.020  1.669
 N34  C2   C1    aromatic  1.378  0.020  1.378
 N34  S33  O28   double    1.451  0.020  1.451
 N34  S33  O29   double    1.449  0.020  1.449
 N34  S33  N23   single    1.665  0.020  1.665
 N34  N23  C9    single    1.366  0.020  1.366
 N34  C9   N22   double    1.303  0.020  1.303
 N34  N24  N25   single    1.383  0.020  1.383
 N34  N25  C14   single    1.446  0.020  1.446
 N34  C11  C12   single    1.535  0.020  1.535
 N34  C14  C12   single    1.522  0.020  1.522
 N34  C13  H13   single    0.970  0.020  1.090
 N34  C13  H13A  single    0.970  0.020  1.090
 N34  C15  H15   single    0.970  0.020  1.090
 N34  C15  H15A  single    0.970  0.020  1.090
 N34  C15  H15B  single    0.970  0.020  1.090
 N34  C17  H17   single    0.970  0.020  1.090
 N34  C17  H17A  single    0.970  0.020  1.090
 N34  C17  H17B  single    0.970  0.020  1.090
 N34  C20  H20   single    0.970  0.020  1.090
 N34  C20  H20A  single    0.970  0.020  1.090
 N34  C18  H18   single    0.970  0.020  1.090
 N34  C18  H18A  single    0.970  0.020  1.090
 N34  C18  H18B  single    0.970  0.020  1.090
 N34  N26  HN26  single    0.890  0.020  1.040
 N34  C2   H2    single    0.930  0.020  1.080
 N34  C3   H3    single    0.930  0.020  1.080
 N34  N23  HN23  single    0.890  0.020  1.040
 N34  C1   H1    single    0.930  0.020  1.080
 N34  C11  H11   single    0.970  0.020  1.090
 N34  C11  H11A  single    0.970  0.020  1.090
 N34  C14  H14   single    0.970  0.020  1.090
 N34  C12  H12   single    0.970  0.020  1.090
 N34  C12  H12A  single    0.970  0.020  1.090
 N34  O32  HO32  single    0.850  0.020  0.980
 N34  C19  H19   single    0.970  0.020  1.090
 N34  C19  H19A  single    0.970  0.020  1.090
 N34  C16  H16   single    0.970  0.020  1.090
 N34  C16  H16A  single    0.970  0.020  1.090
 N34  C16  H16B  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
 N34  C1    C4   N22   118.99  3.000
 N34  C1    C4   C6    117.03  3.000
 N34  N22   C4   C6    123.97  3.000
 N34  C3    C5   C2    119.42  3.000
 N34  C3    C5   N26   120.39  3.000
 N34  C2    C5   N26   120.15  3.000
 N34  S33   C6   C3    119.34  3.000
 N34  S33   C6   C4    117.86  3.000
 N34  C3    C6   C4    122.55  3.000
 N34  C9    C7   C10   120.73  3.000
 N34  C9    C7   C8    119.23  3.000
 N34  C10   C7   C8    119.64  3.000
 N34  O32   C8   C14   117.02  3.000
 N34  O32   C8   C7    124.25  3.000
 N34  C14   C8   C7    118.70  3.000
 N34  N24   C10  O27   121.16  3.000
 N34  N24   C10  C7    116.87  3.000
 N34  O27   C10  C7    121.96  3.000
 N34  H13A  C13  H13   107.46  3.000
 N34  H13A  C13  C11   111.14  3.000
 N34  H13   C13  C11   112.96  3.000
 N34  H13A  C13  N25   111.67  3.000
 N34  H13   C13  N25   109.34  3.000
 N34  C11   C13  N25   104.32  3.000
 N34  H15B  C15  H15A  107.70  3.000
 N34  H15B  C15  H15   107.70  3.000
 N34  H15A  C15  H15   107.10  3.000
 N34  H15B  C15  C21   111.47  3.000
 N34  H15A  C15  C21   112.29  3.000
 N34  H15   C15  C21   110.37  3.000
 N34  H17B  C17  H17A  107.87  3.000
 N34  H17B  C17  H17   107.64  3.000
 N34  H17A  C17  H17   107.65  3.000
 N34  H17B  C17  C21   111.01  3.000
 N34  H17A  C17  C21   111.17  3.000
 N34  H17   C17  C21   111.33  3.000
 N34  C16   C21  C19   110.66  3.000
 N34  C16   C21  C17   108.84  3.000
 N34  C19   C21  C17   107.74  3.000
 N34  C16   C21  C15   109.55  3.000
 N34  C19   C21  C15   111.09  3.000
 N34  C17   C21  C15   108.90  3.000
 N34  N26   S34  C18   105.97  3.000
 N34  N26   S34  O30   105.54  3.000
 N34  C18   S34  O30   108.98  3.000
 N34  N26   S34  O31   107.13  3.000
 N34  C18   S34  O31   108.39  3.000
 N34  O30   S34  O31   119.96  3.000
 N34  H18B  C18  H18A  110.10  3.000
 N34  H18B  C18  H18   109.69  3.000
 N34  H18A  C18  H18   110.48  3.000
 N34  H18B  C18  S34   107.78  3.000
 N34  H18A  C18  S34   109.11  3.000
 N34  H18   C18  S34   109.63  3.000
 N34  HN26  N26  S34   111.65  3.000
 N34  HN26  N26  C5    114.72  3.000
 N34  S34   N26  C5    119.67  3.000
 N34  H2    C2   C1    119.38  3.000
 N34  H2    C2   C5    119.89  3.000
 N34  C1    C2   C5    120.72  3.000
 N34  H3    C3   C6    120.60  3.000
 N34  H3    C3   C5    120.28  3.000
 N34  C6    C3   C5    119.12  3.000
 N34  N23   S33  O29   107.73  3.000
 N34  N23   S33  O28   109.66  3.000
 N34  O29   S33  O28   118.17  3.000
 N34  N23   S33  C6     98.16  3.000
 N34  O29   S33  C6    112.14  3.000
 N34  O28   S33  C6    109.08  3.000
 N34  HN23  N23  C9    113.06  3.000
 N34  HN23  N23  S33   117.18  3.000
 N34  C9    N23  S33   121.09  3.000
 N34  N22   C9   N23   122.99  3.000
 N34  N22   C9   C7    118.71  3.000
 N34  N23   C9   C7    118.25  3.000
 N34  C9    N22  C4    121.92  3.000
 N34  H1    C1   C2    120.10  3.000
 N34  H1    C1   C4    118.80  3.000
 N34  C2    C1   C4    121.09  3.000
 N34  N25   N24  C20   115.54  3.000
 N34  N25   N24  C10   121.28  3.000
 N34  C20   N24  C10   123.06  3.000
 N34  C14   N25  N24   115.27  3.000
 N34  C14   N25  C13   108.63  3.000
 N34  N24   N25  C13   114.44  3.000
 N34  H11A  C11  H11   107.20  3.000
 N34  H11A  C11  C12   110.49  3.000
 N34  H11   C11  C12   111.53  3.000
 N34  H11A  C11  C13   110.19  3.000
 N34  H11   C11  C13   112.34  3.000
 N34  C12   C11  C13   105.14  3.000
 N34  H14   C14  C12   111.93  3.000
 N34  H14   C14  N25   111.05  3.000
 N34  C12   C14  N25   101.59  3.000
 N34  H14   C14  C8    108.13  3.000
 N34  C12   C14  C8    114.23  3.000
 N34  N25   C14  C8    109.81  3.000
 N34  H12A  C12  H12   107.58  3.000
 N34  H12A  C12  C14   113.19  3.000
 N34  H12   C12  C14   108.14  3.000
 N34  H12A  C12  C11   113.29  3.000
 N34  H12   C12  C11   111.00  3.000
 N34  C14   C12  C11   103.55  3.000
 N34  HO32  O32  C8    106.80  3.000
 N34  H19A  C19  H19   106.51  3.000
 N34  H19A  C19  C21   108.77  3.000
 N34  H19   C19  C21   108.85  3.000
 N34  H19A  C19  C20   108.53  3.000
 N34  H19   C19  C20   108.30  3.000
 N34  C21   C19  C20   115.52  3.000
 N34  H16B  C16  H16A  107.77  3.000
 N34  H16B  C16  H16   107.18  3.000
 N34  H16A  C16  H16   107.71  3.000
 N34  H16B  C16  C21   112.19  3.000
 N34  H16A  C16  C21   111.17  3.000
 N34  H16   C16  C21   110.62  3.000
 N34  H20A  C20  H20   107.18  3.000
 N34  H20A  C20  C19   111.08  3.000
 N34  H20   C20  C19   111.41  3.000
 N34  H20A  C20  N24   107.20  3.000
 N34  H20   C20  N24   108.55  3.000
 N34  C19   C20  N24   111.22  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
 N34  CONST_01  C5    C3   C6   C4      0.00   0.0  0
 N34  CONST_02  C5    C2   C1   C4      0.00   0.0  0
 N34  CONST_03  C2    C1   C4   C6      0.00   0.0  0
 N34  CONST_04  C2    C5   C3   C6      0.00   0.0  0
 N34  CONST_05  C1    C2   C5   C3      0.00   0.0  0
 N34  CONST_06  C1    C4   C6   C3      0.00   0.0  0
 N34  CONST_07  C7    C9   N22  C4    180.00   0.0  0
 N34  CONST_08  N23   C9   N22  C4      0.00   0.0  0
 N34  CONST_09  N25   N24  C10  C7      0.00   0.0  0
 N34  CONST_12  N26   C5   C3   C6    180.00   0.0  0
 N34  CONST_13  C1    C2   C5   N26   180.00   0.0  0
 N34  CONST_14  C20   N24  C10  C7    180.00   0.0  0
 N34  CONST_15  N25   N24  C10  O27   180.00   0.0  0
 N34  CONST_16  H3    C3   C6   C4    180.00   0.0  0
 N34  CONST_17  H2    C2   C1   C4    180.00   0.0  0
 N34  CONST_18  H1    C1   C2   C5    180.00   0.0  0
 N34  CONST_19  HN23  N23  C9   C7      0.00   0.0  0
 N34  CONST_22  O27   C10  N24  C20     0.00   0.0  0
 N34  Var_01    N24   C10  C7   C8    -15.46  30.0  1
 N34  Var_02    N23   C9   C7   C8   -176.54  30.0  2
 N34  Var_03    C14   C8   C7   C10     2.53  30.0  1
 N34  Var_04    C13   N25  N24  C10   -87.04  30.0  1
 N34  Var_05    C14   C12  C11  C13   -23.46  30.0  1
 N34  Var_06    C11   C13  N25  N24   156.04  30.0  1
 N34  Var_07    C12   C11  C13  N25    -0.10  30.0  1
 N34  Var_08    O28   S33  C6   C4     82.95  30.0  1
 N34  Var_09    C9    N23  S33  O28   -72.62  30.0  1
 N34  Var_10    C19   C20  N24  C10   -96.80  30.0  2
 N34  Var_11    O31   S34  N26  C5    -51.62  30.0  2
 N34  Var_12    N24   C20  C19  C21  -175.82  30.0  1
 N34  Var_13    C20   C19  C21  C15    60.27  30.0  3
 N34  Var_14    H17   C17  C21  C15    60.28  30.0  3
 N34  Var_15    H16   C16  C21  C15    60.84  30.0  3
 N34  Var_16    H15   C15  C21  C17    55.89  30.0  3
 N34  Var_17    H18   C18  S34  O31    54.90  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
 N34  chir_01  C14  C8  N25  C12  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
 N34  plan-1  C5    0.020
 N34  plan-1  S34   0.020
 N34  plan-1  N26   0.020
 N34  plan-1  HN26  0.020
 N34  plan-2  C4    0.020
 N34  plan-2  C5    0.020
 N34  plan-2  C6    0.020
 N34  plan-2  C7    0.020
 N34  plan-2  N26   0.020
 N34  plan-2  C2    0.020
 N34  plan-2  C3    0.020
 N34  plan-2  S33   0.020
 N34  plan-2  N23   0.020
 N34  plan-2  C9    0.020
 N34  plan-2  N22   0.020
 N34  plan-2  C1    0.020
 N34  plan-2  H2    0.020
 N34  plan-2  H3    0.020
 N34  plan-2  HN23  0.020
 N34  plan-2  H1    0.020
 N34  plan-3  C7    0.020
 N34  plan-3  C10   0.020
 N34  plan-3  O27   0.020
 N34  plan-3  N24   0.020
 N34  plan-3  N25   0.020
 N34  plan-3  C20   0.020

