# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:22:22 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2sccn2
#
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
 HM4  HM4  'tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate'  ligand  38  22  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HM4
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
 HM4  S     S  S2    0   0.212   0.2385  -4.7449  10.4040
 HM4  N1    N  N     0  -0.397   1.4123  -2.9872   8.9508
 HM4  N2    N  NH1   0  -0.718  -0.7815  -3.5648   8.2273
 HM4  N3    N  N     0  -0.442  -3.0691  -3.7967   7.0552
 HM4  N4    N  NH1   0  -0.786  -1.6616  -1.4333   4.6698
 HM4  C1    C  CR15  0  -0.509   1.8295  -4.2554  10.8375
 HM4  C2    C  CR15  0  -0.006   2.2743  -3.3299   9.9559
 HM4  C3    C  CR5   0   0.294   0.3089  -3.6473   9.0580
 HM4  C4    C  C     0   0.583  -0.9046  -2.8009   7.1095
 HM4  C5    C  CR6   0   0.020  -2.2346  -2.9631   6.4421
 HM4  C6    C  CR16  0  -0.076  -4.2699  -4.0194   6.5672
 HM4  C7    C  CR16  0  -0.304  -4.7032  -3.3931   5.4044
 HM4  C8    C  CR16  0  -0.212  -3.8602  -2.5259   4.7450
 HM4  C9    C  CR6   0   0.347  -2.5758  -2.2839   5.2552
 HM4  C10   C  C     0   0.764  -1.7806  -0.7437   3.4930
 HM4  C11   C  CT    0   0.182  -0.4389   0.7705   2.1201
 HM4  C12   C  CH3   0  -0.670  -1.4509   1.9065   2.0478
 HM4  C13   C  CH3   0  -0.657   0.9555   1.3330   2.3651
 HM4  C14   C  CH3   0  -0.672  -0.4420  -0.0880   0.8619
 HM4  O1    O  O     0  -0.452  -0.0304  -2.0616   6.6895
 HM4  O2    O  O     0  -0.485  -2.7409  -0.7683   2.7592
 HM4  O3    O  O2    0  -0.496  -0.6677  -0.0515   3.3032
 HM4  HN2   H  HNH1  0   0.436  -1.6008  -4.1256   8.4385
 HM4  HN4   H  HNH1  0   0.431  -0.7822  -1.3525   5.1731
 HM4  H1    H  HCR5  0   0.311   2.3317  -4.6696  11.6964
 HM4  H2    H  HCR5  0   0.276   3.2458  -2.8594  10.0020
 HM4  H6    H  HCR6  0   0.277  -4.9055  -4.7094   7.1075
 HM4  H7    H  HCR6  0   0.285  -5.6954  -3.5840   5.0197
 HM4  H8    H  HCR6  0   0.305  -4.1926  -2.0408   3.8431
 HM4  H121  H  HCH3  0   0.238  -1.4535   2.4856   2.9725
 HM4  H122  H  HCH3  0   0.238  -1.1710   2.5826   1.2393
 HM4  H123  H  HCH3  0   0.248  -2.4613   1.5565   1.8506
 HM4  H131  H  HCH3  0   0.240   1.7006   0.5389   2.4312
 HM4  H132  H  HCH3  0   0.240   0.9897   1.9183   3.2854
 HM4  H133  H  HCH3  0   0.233   1.2371   1.9901   1.5428
 HM4  H141  H  HCH3  0   0.247  -1.4313  -0.4649   0.6127
 HM4  H142  H  HCH3  0   0.238  -0.0943   0.5118   0.0203
 HM4  H143  H  HCH3  0   0.238   0.2407  -0.9331   0.9651

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
 HM4  S    C1    aromatic  1.720  0.020  1.720
 HM4  S    C3    aromatic  1.738  0.020  1.738
 HM4  N1   C2    aromatic  1.368  0.020  1.368
 HM4  N1   C3    aromatic  1.290  0.020  1.290
 HM4  N2   C3    single    1.373  0.020  1.373
 HM4  N2   C4    single    1.359  0.020  1.359
 HM4  N2   HN2   single    0.860  0.020  1.020
 HM4  N3   C6    aromatic  1.315  0.020  1.315
 HM4  N3   C5    aromatic  1.329  0.020  1.329
 HM4  N4   C9    single    1.379  0.020  1.379
 HM4  N4   C10   single    1.369  0.020  1.369
 HM4  N4   HN4   single    0.860  0.020  1.020
 HM4  C1   C2    aromatic  1.353  0.020  1.353
 HM4  C1   H1    single    0.930  0.020  1.080
 HM4  C2   H2    single    0.930  0.020  1.080
 HM4  C4   C5    single    1.497  0.020  1.497
 HM4  C4   O1    double    1.220  0.020  1.220
 HM4  C5   C9    aromatic  1.409  0.020  1.409
 HM4  C6   C7    aromatic  1.390  0.020  1.390
 HM4  C6   H6    single    0.930  0.020  1.080
 HM4  C7   C8    aromatic  1.378  0.020  1.378
 HM4  C7   H7    single    0.930  0.020  1.080
 HM4  C8   C9    aromatic  1.403  0.020  1.403
 HM4  C8   H8    single    0.930  0.020  1.080
 HM4  C10  O3    single    1.324  0.020  1.324
 HM4  C10  O2    double    1.209  0.020  1.209
 HM4  C11  O3    single    1.459  0.020  1.459
 HM4  C11  C12   single    1.523  0.020  1.523
 HM4  C11  C13   single    1.523  0.020  1.523
 HM4  C11  C14   single    1.523  0.020  1.523
 HM4  C12  H121  single    0.970  0.020  1.090
 HM4  C12  H122  single    0.970  0.020  1.090
 HM4  C12  H123  single    0.970  0.020  1.090
 HM4  C13  H131  single    0.970  0.020  1.090
 HM4  C13  H132  single    0.970  0.020  1.090
 HM4  C13  H133  single    0.970  0.020  1.090
 HM4  C14  H141  single    0.970  0.020  1.090
 HM4  C14  H142  single    0.970  0.020  1.090
 HM4  C14  H143  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
 HM4  C3    S    C1     88.74  3.000
 HM4  C3    N1   C2    110.47  3.000
 HM4  HN2   N2   C4    114.10  3.000
 HM4  HN2   N2   C3    118.81  3.000
 HM4  C4    N2   C3    127.09  3.000
 HM4  C6    N3   C5    120.55  3.000
 HM4  HN4   N4   C10   117.44  3.000
 HM4  HN4   N4   C9    114.35  3.000
 HM4  C10   N4   C9    128.16  3.000
 HM4  H1    C1   C2    128.96  3.000
 HM4  H1    C1   S     121.50  3.000
 HM4  C2    C1   S     109.54  3.000
 HM4  H2    C2   C1    124.44  3.000
 HM4  H2    C2   N1    119.27  3.000
 HM4  C1    C2   N1    116.29  3.000
 HM4  N2    C3   N1    126.73  3.000
 HM4  N2    C3   S     118.31  3.000
 HM4  N1    C3   S     114.96  3.000
 HM4  O1    C4   C5    123.30  3.000
 HM4  O1    C4   N2    123.98  3.000
 HM4  C5    C4   N2    112.72  3.000
 HM4  C9    C5   C4    122.57  3.000
 HM4  C9    C5   N3    122.58  3.000
 HM4  C4    C5   N3    114.84  3.000
 HM4  H6    C6   C7    121.44  3.000
 HM4  H6    C6   N3    117.31  3.000
 HM4  C7    C6   N3    121.25  3.000
 HM4  H7    C7   C8    120.16  3.000
 HM4  H7    C7   C6    120.28  3.000
 HM4  C8    C7   C6    119.56  3.000
 HM4  H8    C8   C9    120.63  3.000
 HM4  H8    C8   C7    119.72  3.000
 HM4  C9    C8   C7    119.65  3.000
 HM4  C8    C9   C5    116.41  3.000
 HM4  C8    C9   N4    123.98  3.000
 HM4  C5    C9   N4    119.61  3.000
 HM4  O3    C10  O2    126.25  3.000
 HM4  O2    C10  N4    125.49  3.000
 HM4  O3    C10  N4    108.26  3.000
 HM4  O3    C11  C14   110.61  3.000
 HM4  C14   C11  C13   110.05  3.000
 HM4  O3    C11  C13   102.78  3.000
 HM4  C14   C11  C12   112.32  3.000
 HM4  C13   C11  C12   109.90  3.000
 HM4  O3    C11  C12   110.77  3.000
 HM4  H123  C12  H122  107.67  3.000
 HM4  H123  C12  H121  108.81  3.000
 HM4  H122  C12  H121  107.45  3.000
 HM4  H123  C12  C11   112.70  3.000
 HM4  H122  C12  C11   109.09  3.000
 HM4  H121  C12  C11   110.93  3.000
 HM4  H133  C13  H132  107.76  3.000
 HM4  H133  C13  H131  107.95  3.000
 HM4  H132  C13  H131  108.54  3.000
 HM4  H133  C13  C11   109.75  3.000
 HM4  H132  C13  C11   111.24  3.000
 HM4  H131  C13  C11   111.48  3.000
 HM4  H143  C14  H142  107.43  3.000
 HM4  H143  C14  H141  108.81  3.000
 HM4  H142  C14  H141  107.70  3.000
 HM4  H143  C14  C11   110.92  3.000
 HM4  H142  C14  C11   109.08  3.000
 HM4  H141  C14  C11   112.73  3.000
 HM4  C11   O3   C10   122.86  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
 HM4  CONST_01  N1    C2   C1   S      0.00   0.0  0
 HM4  CONST_02  C2    N1   C3   S      0.00   0.0  0
 HM4  CONST_03  C1    S    C3   N1     0.00   0.0  0
 HM4  CONST_04  C8    C7   C6   N3     0.00   0.0  0
 HM4  CONST_05  C8    C9   C5   N3     0.00   0.0  0
 HM4  CONST_06  C3    N1   C2   C1     0.00   0.0  0
 HM4  CONST_07  C3    S    C1   C2     0.00   0.0  0
 HM4  CONST_08  C7    C6   N3   C5     0.00   0.0  0
 HM4  CONST_09  C7    C8   C9   C5     0.00   0.0  0
 HM4  CONST_10  C9    C5   N3   C6     0.00   0.0  0
 HM4  CONST_11  C9    C8   C7   C6     0.00   0.0  0
 HM4  CONST_12  C1    S    C3   N2   180.00   0.0  0
 HM4  CONST_13  C2    N1   C3   N2   180.00   0.0  0
 HM4  CONST_14  N4    C9   C5   N3   180.00   0.0  0
 HM4  CONST_15  C7    C8   C9   N4   180.00   0.0  0
 HM4  CONST_16  C6    N3   C5   C4   180.00   0.0  0
 HM4  CONST_17  C8    C9   C5   C4   180.00   0.0  0
 HM4  CONST_18  H2    C2   C1   S    180.00   0.0  0
 HM4  CONST_19  H1    C1   C2   N1   180.00   0.0  0
 HM4  CONST_20  H7    C7   C6   N3   180.00   0.0  0
 HM4  CONST_21  H6    C6   N3   C5   180.00   0.0  0
 HM4  CONST_22  H8    C8   C9   C5   180.00   0.0  0
 HM4  CONST_23  C5    C4   N2   C3   180.00   0.0  0
 HM4  CONST_24  C4    N2   C3   S    180.00   0.0  0
 HM4  CONST_25  C4    N2   C3   N1     0.00   0.0  0
 HM4  CONST_26  C10   N4   C9   C5   180.00   0.0  0
 HM4  CONST_27  C10   N4   C9   C8     0.00   0.0  0
 HM4  CONST_28  HN2   N2   C3   S      0.00   0.0  0
 HM4  CONST_29  HN4   N4   C9   C5     0.00   0.0  0
 HM4  CONST_30  O1    C4   N2   C3     0.00   0.0  0
 HM4  CONST_31  O3    C10  N4   C9   180.00   0.0  0
 HM4  CONST_32  O2    C10  N4   C9     0.00   0.0  0
 HM4  Var_01    N3    C5   C4   N2     1.04  30.0  2
 HM4  Var_02    C12   C11  O3   C10   63.20  30.0  3
 HM4  Var_03    H131  C13  C11  C12  179.45  30.0  3
 HM4  Var_04    H141  C14  C11  C12  -53.83  30.0  3
 HM4  Var_05    H121  C12  C11  C13  -59.05  30.0  3

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
 HM4  plan-1  S    0.020
 HM4  plan-1  N1   0.020
 HM4  plan-1  N2   0.020
 HM4  plan-1  C1   0.020
 HM4  plan-1  C2   0.020
 HM4  plan-1  C3   0.020
 HM4  plan-1  H1   0.020
 HM4  plan-1  H2   0.020
 HM4  plan-2  N3   0.020
 HM4  plan-2  N4   0.020
 HM4  plan-2  C4   0.020
 HM4  plan-2  C5   0.020
 HM4  plan-2  C6   0.020
 HM4  plan-2  C7   0.020
 HM4  plan-2  C8   0.020
 HM4  plan-2  C9   0.020
 HM4  plan-2  H6   0.020
 HM4  plan-2  H7   0.020
 HM4  plan-2  H8   0.020
 HM4  plan-3  N2   0.020
 HM4  plan-3  C3   0.020
 HM4  plan-3  C4   0.020
 HM4  plan-3  C5   0.020
 HM4  plan-3  O1   0.020
 HM4  plan-3  HN2  0.020
 HM4  plan-4  N4   0.020
 HM4  plan-4  C9   0.020
 HM4  plan-4  C10  0.020
 HM4  plan-4  HN4  0.020
 HM4  plan-5  N4   0.020
 HM4  plan-5  C10  0.020
 HM4  plan-5  O2   0.020
 HM4  plan-5  O3   0.020

