# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:59:37 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: (3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO
#
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
 MM3  MM3  (3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide  ligand  46  24  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MM3
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
 MM3  C1    C  CR6   0  -0.251  -1.2073  -0.0668   1.4040
 MM3  C2    C  CR16  0  -0.219  -1.7948   1.1608   1.6928
 MM3  C3    C  CR16  0  -0.333  -1.4402   1.8325   2.8443
 MM3  C4    C  CR6   0   0.407  -0.4994   1.2837   3.7214
 MM3  C5    C  CR16  0  -0.377   0.0915   0.0539   3.4198
 MM3  C6    C  CR16  0  -0.176  -0.2664  -0.6157   2.2638
 MM3  O7    O  O2    0  -0.459  -0.2259   1.9997   4.8156
 MM3  C8    C  CH3   0  -0.441   0.7177   1.5002   5.7478
 MM3  S9    S  S     0   1.381  -1.7075  -0.9762  -0.0207
 MM3  O10   O  OS    0  -0.650  -2.1283  -2.3093   0.3861
 MM3  O11   O  OS    0  -0.649  -2.6537  -0.1423  -0.7542
 MM3  N12   N  N     0  -0.581  -0.3109  -1.1586  -0.8825
 MM3  C13   C  CH1   0  -0.150   0.2709   0.0789  -1.3565
 MM3  C14   C  CT    0  -0.254   1.8271   0.0616  -1.4998
 MM3  S15   S  S2    0   0.035   2.5579  -0.9335  -0.1466
 MM3  C16   C  CH2   0  -0.581   2.4084  -2.6534  -0.7010
 MM3  C17   C  CH2   0  -0.401   1.0104  -3.2428  -0.6592
 MM3  C18   C  CH2   0  -0.329  -0.0094  -2.4654  -1.4731
 MM3  C19   C  CH3   0  -0.651   2.3461   1.4790  -1.2296
 MM3  C20   C  CH3   0  -0.654   2.3401  -0.3736  -2.8698
 MM3  C     C  C     0   0.557  -0.4295   0.5367  -2.6414
 MM3  NA    N  NH1   0  -0.373  -0.6114   1.8691  -2.7036
 MM3  OA    O  OH1   0  -0.538  -1.3338   2.3975  -3.7302
 MM3  OB    O  O     0  -0.453  -0.7436  -0.2305  -3.5287
 MM3  H21   H  HCR6  0   0.284  -2.5258   1.5985   1.0272
 MM3  H31   H  HCR6  0   0.278  -1.8914   2.7885   3.0761
 MM3  H51   H  HCR6  0   0.293   0.8276  -0.3958   4.0711
 MM3  H61   H  HCR6  0   0.284   0.2096  -1.5596   2.0362
 MM3  H81   H  HCH3  0   0.266   0.7756   2.2340   6.5469
 MM3  H82   H  HCH3  0   0.236   0.4037   0.5427   6.1696
 MM3  H83   H  HCH3  0   0.236   1.7076   1.3860   5.3009
 MM3  H131  H  HCH1  0   0.275   0.0871   0.8187  -0.5700
 MM3  H161  H  HCH2  0   0.290   3.0681  -3.2058  -0.0295
 MM3  H162  H  HCH2  0   0.270   2.8369  -2.7447  -1.7004
 MM3  H171  H  HCH2  0   0.239   0.6632  -3.3336   0.3724
 MM3  H172  H  HCH2  0   0.246   1.0644  -4.2588  -1.0609
 MM3  H181  H  HCH2  0   0.276  -0.9246  -3.0460  -1.5678
 MM3  H182  H  HCH2  0   0.267   0.3366  -2.3131  -2.4925
 MM3  H191  H  HCH3  0   0.258   3.4283   1.5178  -1.3483
 MM3  H192  H  HCH3  0   0.248   1.9145   2.1897  -1.9357
 MM3  H193  H  HCH3  0   0.247   2.1014   1.8182  -0.2211
 MM3  H201  H  HCH3  0   0.250   1.9672  -1.3375  -3.2066
 MM3  H202  H  HCH3  0   0.249   2.0695   0.3654  -3.6262
 MM3  H203  H  HCH3  0   0.253   3.4284  -0.4278  -2.8471
 MM3  HNA   H  HNH1  0   0.415  -0.5722   2.4569  -1.8829
 MM3  HOA   H  HOH1  0   0.480  -0.6889   2.7569  -4.3529

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
 MM3  C1   C2    aromatic  1.391  0.020  1.391
 MM3  C1   C6    aromatic  1.388  0.020  1.388
 MM3  C1   S9    single    1.763  0.020  1.763
 MM3  C2   C3    aromatic  1.379  0.020  1.379
 MM3  C2   H21   single    0.930  0.020  1.080
 MM3  C3   C4    aromatic  1.398  0.020  1.398
 MM3  C3   H31   single    0.930  0.020  1.080
 MM3  C4   C5    aromatic  1.397  0.020  1.397
 MM3  C4   O7    single    1.336  0.020  1.336
 MM3  C5   C6    aromatic  1.383  0.020  1.383
 MM3  C5   H51   single    0.930  0.020  1.080
 MM3  C6   H61   single    0.930  0.020  1.080
 MM3  O7   C8    single    1.417  0.020  1.417
 MM3  C8   H81   single    0.970  0.020  1.090
 MM3  C8   H82   single    0.970  0.020  1.090
 MM3  C8   H83   single    0.970  0.020  1.090
 MM3  S9   O10   double    1.456  0.020  1.456
 MM3  S9   O11   double    1.459  0.020  1.459
 MM3  S9   N12   single    1.651  0.020  1.651
 MM3  N12  C13   single    1.447  0.020  1.447
 MM3  N12  C18   single    1.465  0.020  1.465
 MM3  C13  C14   single    1.563  0.020  1.563
 MM3  C13  C     single    1.533  0.020  1.533
 MM3  C13  H131  single    0.970  0.020  1.090
 MM3  C14  S15   single    1.832  0.020  1.832
 MM3  C14  C19   single    1.533  0.020  1.533
 MM3  C14  C20   single    1.526  0.020  1.526
 MM3  S15  C16   single    1.813  0.020  1.813
 MM3  C16  C17   single    1.518  0.020  1.518
 MM3  C16  H161  single    0.970  0.020  1.090
 MM3  C16  H162  single    0.970  0.020  1.090
 MM3  C17  C18   single    1.519  0.020  1.519
 MM3  C17  H171  single    0.970  0.020  1.090
 MM3  C17  H172  single    0.970  0.020  1.090
 MM3  C18  H181  single    0.970  0.020  1.090
 MM3  C18  H182  single    0.970  0.020  1.090
 MM3  C19  H191  single    0.970  0.020  1.090
 MM3  C19  H192  single    0.970  0.020  1.090
 MM3  C19  H193  single    0.970  0.020  1.090
 MM3  C20  H201  single    0.970  0.020  1.090
 MM3  C20  H202  single    0.970  0.020  1.090
 MM3  C20  H203  single    0.970  0.020  1.090
 MM3  C    NA    single    1.346  0.020  1.346
 MM3  C    OB    double    1.214  0.020  1.214
 MM3  NA   OA    single    1.362  0.020  1.362
 MM3  NA   HNA   single    0.890  0.020  1.040
 MM3  OA   HOA   single    0.850  0.020  0.980

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
 MM3  S9    C1   C6    119.28  3.000
 MM3  S9    C1   C2    120.21  3.000
 MM3  C6    C1   C2    120.45  3.000
 MM3  H21   C2   C3    119.38  3.000
 MM3  H21   C2   C1    120.99  3.000
 MM3  C3    C2   C1    119.63  3.000
 MM3  H31   C3   C4    119.53  3.000
 MM3  H31   C3   C2    120.12  3.000
 MM3  C4    C3   C2    120.36  3.000
 MM3  O7    C4   C5    124.19  3.000
 MM3  O7    C4   C3    116.17  3.000
 MM3  C5    C4   C3    119.64  3.000
 MM3  H51   C5   C6    118.59  3.000
 MM3  H51   C5   C4    121.61  3.000
 MM3  C6    C5   C4    119.80  3.000
 MM3  H61   C6   C5    118.99  3.000
 MM3  H61   C6   C1    120.89  3.000
 MM3  C5    C6   C1    120.12  3.000
 MM3  C8    O7   C4    119.08  3.000
 MM3  H83   C8   H82   109.07  3.000
 MM3  H83   C8   H81   108.86  3.000
 MM3  H82   C8   H81   108.87  3.000
 MM3  H83   C8   O7    111.79  3.000
 MM3  H82   C8   O7    111.81  3.000
 MM3  H81   C8   O7    106.33  3.000
 MM3  N12   S9   O11   110.44  3.000
 MM3  N12   S9   O10   106.81  3.000
 MM3  O11   S9   O10   118.45  3.000
 MM3  N12   S9   C1    103.82  3.000
 MM3  O11   S9   C1    107.18  3.000
 MM3  O10   S9   C1    109.18  3.000
 MM3  C18   N12  C13   123.22  3.000
 MM3  C18   N12  S9    118.87  3.000
 MM3  C13   N12  S9    114.62  3.000
 MM3  H131  C13  C     108.87  3.000
 MM3  H131  C13  C14   103.91  3.000
 MM3  C     C13  C14   112.41  3.000
 MM3  H131  C13  N12   105.96  3.000
 MM3  C     C13  N12   110.25  3.000
 MM3  C14   C13  N12   114.89  3.000
 MM3  C20   C14  C19   107.93  3.000
 MM3  C20   C14  S15   111.97  3.000
 MM3  C19   C14  S15   103.70  3.000
 MM3  C20   C14  C13   114.84  3.000
 MM3  C19   C14  C13   108.10  3.000
 MM3  S15   C14  C13   109.61  3.000
 MM3  C16   S15  C14   104.86  3.000
 MM3  H162  C16  H161  106.49  3.000
 MM3  H162  C16  C17   110.76  3.000
 MM3  H161  C16  C17   110.07  3.000
 MM3  H162  C16  S15   109.09  3.000
 MM3  H161  C16  S15   104.01  3.000
 MM3  C17   C16  S15   115.84  3.000
 MM3  H172  C17  H171  106.58  3.000
 MM3  H172  C17  C18   108.16  3.000
 MM3  H171  C17  C18   109.59  3.000
 MM3  H172  C17  C16   107.76  3.000
 MM3  H171  C17  C16   110.56  3.000
 MM3  C18   C17  C16   113.89  3.000
 MM3  H182  C18  H181  105.12  3.000
 MM3  H182  C18  C17   111.13  3.000
 MM3  H181  C18  C17   109.78  3.000
 MM3  H182  C18  N12   108.56  3.000
 MM3  H181  C18  N12   109.75  3.000
 MM3  C17   C18  N12   112.25  3.000
 MM3  H193  C19  H192  107.87  3.000
 MM3  H193  C19  H191  108.19  3.000
 MM3  H192  C19  H191  107.41  3.000
 MM3  H193  C19  C14   111.97  3.000
 MM3  H192  C19  C14   110.75  3.000
 MM3  H191  C19  C14   110.49  3.000
 MM3  H203  C20  H202  107.19  3.000
 MM3  H203  C20  H201  107.75  3.000
 MM3  H202  C20  H201  107.49  3.000
 MM3  H203  C20  C14   109.34  3.000
 MM3  H202  C20  C14   110.22  3.000
 MM3  H201  C20  C14   114.56  3.000
 MM3  OB    C    NA    123.82  3.000
 MM3  OB    C    C13   122.81  3.000
 MM3  NA    C    C13   113.33  3.000
 MM3  HNA   NA   OA    114.03  3.000
 MM3  HNA   NA   C     122.21  3.000
 MM3  OA    NA   C     119.37  3.000
 MM3  HOA   OA   NA    106.03  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
 MM3  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 MM3  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 MM3  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 MM3  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 MM3  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 MM3  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 MM3  CONST_07  O7    C4   C3   C2    180.00   0.0  0
 MM3  CONST_08  S9    C1   C2   C3    180.00   0.0  0
 MM3  CONST_09  S9    C1   C6   C5    180.00   0.0  0
 MM3  CONST_10  O7    C4   C5   C6    180.00   0.0  0
 MM3  CONST_11  H31   C3   C2   C1    180.00   0.0  0
 MM3  CONST_12  H51   C5   C6   C1    180.00   0.0  0
 MM3  CONST_13  H61   C6   C1   C2    180.00   0.0  0
 MM3  CONST_14  H21   C2   C3   C4    180.00   0.0  0
 MM3  CONST_15  OA    NA   C    C13   180.00   0.0  0
 MM3  CONST_17  OB    C    NA   OA      0.00   0.0  0
 MM3  Var_01    N12   S9   C1   C2    121.85  30.0  2
 MM3  Var_02    H81   C8   O7   C4   -179.73  30.0  3
 MM3  Var_03    H201  C20  C14  C19  -175.25  30.0  3
 MM3  Var_04    H191  C19  C14  C20   -53.56  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
 MM3  chir_01  C13  N12  C14  C  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
 MM3  plan-1  C1   0.020
 MM3  plan-1  C2   0.020
 MM3  plan-1  C3   0.020
 MM3  plan-1  C4   0.020
 MM3  plan-1  C5   0.020
 MM3  plan-1  C6   0.020
 MM3  plan-1  O7   0.020
 MM3  plan-1  S9   0.020
 MM3  plan-1  H21  0.020
 MM3  plan-1  H31  0.020
 MM3  plan-1  H51  0.020
 MM3  plan-1  H61  0.020
 MM3  plan-2  C13  0.020
 MM3  plan-2  C    0.020
 MM3  plan-2  NA   0.020
 MM3  plan-2  OA   0.020
 MM3  plan-2  OB   0.020
 MM3  plan-2  HNA  0.020

