# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 17:04:59 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1c2ccc3SC(C)(C)C(=O)N(CCNC(C)=O)c3c2
#
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
 1IG  1IG  N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl}acetamide  ligand  55  29  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1IG
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
 1IG  C1    C  CR6   0   0.483   3.3257  -0.6476  -1.4449
 1IG  N1    N  N     0  -0.509   4.6267  -0.4049  -1.3269
 1IG  C2    C  CR6   0   0.524   5.1854  -0.6711  -0.1474
 1IG  N2    N  N     0  -0.506   4.5669  -1.1638   0.9239
 1IG  C3    C  CR6   0   0.275   3.2606  -1.4092   0.8005
 1IG  C4    C  CR6   0  -0.155   2.5662  -1.1711  -0.3735
 1IG  N3    N  NH2   0  -0.825   2.7498  -0.3479  -2.6250
 1IG  N4    N  NH2   0  -0.824   6.5018  -0.3834  -0.0197
 1IG  C5    C  CH2   0  -0.506   2.5691  -1.9091   2.0357
 1IG  C6    C  CH3   0  -0.659   2.2101  -0.7525   2.9683
 1IG  C7    C  CR16  0  -0.286   0.6480  -2.6979  -0.8724
 1IG  C8    C  CR16  0  -0.259  -0.7128  -2.9275  -0.9725
 1IG  C9    C  CR6   0  -0.187  -1.6206  -1.8935  -0.7813
 1IG  C10   C  CR6   0   0.438  -1.1668  -0.6048  -0.4827
 1IG  C11   C  CR16  0  -0.335   0.2042  -0.4026  -0.3350
 1IG  C12   C  CR6   0  -0.001   1.1182  -1.4325  -0.5296
 1IG  S1    S  S2    0   0.110  -3.3400  -2.1886  -0.9095
 1IG  C14   C  CT    0  -0.400  -3.8697  -1.0468   0.4127
 1IG  C15   C  C     0   0.624  -3.3772   0.3407   0.0199
 1IG  N5    N  NT    0  -0.580  -2.0675   0.4687  -0.3655
 1IG  C16   C  CH2   0  -0.351  -1.5984   1.8173  -0.6776
 1IG  C17   C  CH2   0  -0.303  -1.2038   2.6121   0.5673
 1IG  N6    N  NH1   0  -0.626  -0.6270   3.8867   0.2183
 1IG  C13   C  C     0   0.521  -1.3566   4.9961  -0.0021
 1IG  C19   C  CH3   0  -0.775  -0.5684   6.2285  -0.3692
 1IG  C21   C  CH3   0  -0.635  -5.3915  -1.0930   0.4326
 1IG  C20   C  CH3   0  -0.618  -3.3079  -1.4524   1.7731
 1IG  O4    O  O     0  -0.449  -4.1113   1.3072   0.0733
 1IG  O1    O  O     0  -0.502  -2.5753   5.0165   0.0999
 1IG  HN31  H  HNH2  0   0.392   3.3455  -0.1391  -3.4082
 1IG  HN32  H  HNH2  0   0.400   1.8270  -0.6837  -2.8386
 1IG  HN41  H  HNH2  0   0.388   6.9975  -0.7810   0.7594
 1IG  HN42  H  HNH2  0   0.388   7.0367  -0.2296  -0.8569
 1IG  H51   H  HCH2  0   0.246   3.2361  -2.6010   2.5532
 1IG  H52   H  HCH2  0   0.243   1.6659  -2.4605   1.7736
 1IG  H61   H  HCH3  0   0.224   1.5215  -0.0565   2.4870
 1IG  H62   H  HCH3  0   0.237   1.7293  -1.1222   3.8739
 1IG  H63   H  HCH3  0   0.229   3.1001  -0.1961   3.2628
 1IG  H8    H  HCR6  0   0.270  -1.0798  -3.9205  -1.1988
 1IG  H11   H  HCR6  0   0.269   0.5892   0.5691  -0.0558
 1IG  H161  H  HCH2  0   0.269  -0.7531   1.7341  -1.3597
 1IG  H162  H  HCH2  0   0.285  -2.3855   2.3469  -1.2122
 1IG  H171  H  HCH2  0   0.264  -2.0755   2.7704   1.2007
 1IG  H172  H  HCH2  0   0.256  -0.4712   2.0647   1.1625
 1IG  HN6   H  HNH1  0   0.404   0.3690   3.9270   0.0807
 1IG  H191  H  HCH3  0   0.248   0.5026   6.0564  -0.4567
 1IG  H192  H  HCH3  0   0.265  -0.9349   6.6247  -1.3159
 1IG  H193  H  HCH3  0   0.267  -0.7312   6.9960   0.3876
 1IG  H211  H  HCH3  0   0.250  -5.7252  -2.1053   0.6629
 1IG  H212  H  HCH3  0   0.256  -5.7809  -0.4322   1.2054
 1IG  H213  H  HCH3  0   0.251  -5.8265  -0.7994  -0.5221
 1IG  H201  H  HCH3  0   0.250  -2.2192  -1.4670   1.8012
 1IG  H202  H  HCH3  0   0.253  -3.6555  -0.7528   2.5356
 1IG  H203  H  HCH3  0   0.257  -3.6657  -2.4471   2.0372
 1IG  H7    H  HCR6  0   0.257   1.3463  -3.5094  -1.0310

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
 1IG  C1   N1    aromatic  1.329  0.020  1.329
 1IG  C1   C4    aromatic  1.414  0.020  1.414
 1IG  C1   N3    single    1.347  0.020  1.347
 1IG  N1   C2    aromatic  1.332  0.020  1.332
 1IG  C2   N2    aromatic  1.332  0.020  1.332
 1IG  C2   N4    single    1.354  0.020  1.354
 1IG  N2   C3    aromatic  1.335  0.020  1.335
 1IG  C3   C4    aromatic  1.385  0.020  1.385
 1IG  C3   C5    single    1.501  0.020  1.501
 1IG  C4   C12   single    1.480  0.020  1.480
 1IG  N3   HN31  single    0.890  0.020  1.040
 1IG  N3   HN32  single    0.890  0.020  1.040
 1IG  N4   HN41  single    0.890  0.020  1.040
 1IG  N4   HN42  single    0.890  0.020  1.040
 1IG  C5   C6    single    1.528  0.020  1.528
 1IG  C5   H51   single    0.970  0.020  1.090
 1IG  C5   H52   single    0.970  0.020  1.090
 1IG  C6   H61   single    0.970  0.020  1.090
 1IG  C6   H62   single    0.970  0.020  1.090
 1IG  C6   H63   single    0.970  0.020  1.090
 1IG  C7   C8    aromatic  1.384  0.020  1.384
 1IG  C7   C12   aromatic  1.393  0.020  1.393
 1IG  C7   H7    single    0.930  0.020  1.080
 1IG  C8   C9    aromatic  1.389  0.020  1.389
 1IG  C8   H8    single    0.930  0.020  1.080
 1IG  C9   C10   aromatic  1.399  0.020  1.399
 1IG  C9   S1    single    1.749  0.020  1.749
 1IG  C10  C11   aromatic  1.394  0.020  1.394
 1IG  C10  N5    single    1.406  0.020  1.406
 1IG  C11  C12   aromatic  1.391  0.020  1.391
 1IG  C11  H11   single    0.930  0.020  1.080
 1IG  S1   C14   single    1.826  0.020  1.826
 1IG  C14  C15   single    1.524  0.020  1.524
 1IG  C14  C21   single    1.523  0.020  1.523
 1IG  C14  C20   single    1.527  0.020  1.527
 1IG  C15  N5    single    1.371  0.020  1.371
 1IG  C15  O4    double    1.215  0.020  1.215
 1IG  N5   C16   single    1.462  0.020  1.462
 1IG  C16  C17   single    1.529  0.020  1.529
 1IG  C16  H161  single    0.970  0.020  1.090
 1IG  C16  H162  single    0.970  0.020  1.090
 1IG  C17  N6    single    1.442  0.020  1.442
 1IG  C17  H171  single    0.970  0.020  1.090
 1IG  C17  H172  single    0.970  0.020  1.090
 1IG  N6   C13   single    1.346  0.020  1.346
 1IG  N6   HN6   single    0.860  0.020  1.020
 1IG  C13  C19   single    1.508  0.020  1.508
 1IG  C13  O1    double    1.223  0.020  1.223
 1IG  C19  H191  single    0.970  0.020  1.090
 1IG  C19  H192  single    0.970  0.020  1.090
 1IG  C19  H193  single    0.970  0.020  1.090
 1IG  C21  H211  single    0.970  0.020  1.090
 1IG  C21  H212  single    0.970  0.020  1.090
 1IG  C21  H213  single    0.970  0.020  1.090
 1IG  C20  H201  single    0.970  0.020  1.090
 1IG  C20  H202  single    0.970  0.020  1.090
 1IG  C20  H203  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
 1IG  N3    C1   C4    121.11  3.000
 1IG  N3    C1   N1    117.12  3.000
 1IG  C4    C1   N1    121.76  3.000
 1IG  C2    N1   C1    116.92  3.000
 1IG  N4    C2   N2    117.03  3.000
 1IG  N4    C2   N1    116.68  3.000
 1IG  N2    C2   N1    126.27  3.000
 1IG  C3    N2   C2    116.63  3.000
 1IG  C5    C3   C4    121.59  3.000
 1IG  C5    C3   N2    115.84  3.000
 1IG  C4    C3   N2    122.52  3.000
 1IG  C12   C4   C3    123.36  3.000
 1IG  C12   C4   C1    120.74  3.000
 1IG  C3    C4   C1    115.90  3.000
 1IG  HN32  N3   HN31  116.60  3.000
 1IG  HN32  N3   C1    120.29  3.000
 1IG  HN31  N3   C1    118.37  3.000
 1IG  HN42  N4   HN41  116.33  3.000
 1IG  HN42  N4   C2    118.13  3.000
 1IG  HN41  N4   C2    117.94  3.000
 1IG  H52   C5   H51   107.43  3.000
 1IG  H52   C5   C6    109.56  3.000
 1IG  H51   C5   C6    109.51  3.000
 1IG  H52   C5   C3    110.62  3.000
 1IG  H51   C5   C3    108.64  3.000
 1IG  C6    C5   C3    110.99  3.000
 1IG  H63   C6   H62   107.98  3.000
 1IG  H63   C6   H61   107.99  3.000
 1IG  H62   C6   H61   107.73  3.000
 1IG  H63   C6   C5    111.05  3.000
 1IG  H62   C6   C5    110.73  3.000
 1IG  H61   C6   C5    111.22  3.000
 1IG  H7    C7   C12   119.97  3.000
 1IG  H7    C7   C8    119.97  3.000
 1IG  C12   C7   C8    120.04  3.000
 1IG  H8    C8   C9    119.34  3.000
 1IG  H8    C8   C7    120.05  3.000
 1IG  C9    C8   C7    120.61  3.000
 1IG  S1    C9   C10   119.34  3.000
 1IG  S1    C9   C8    120.44  3.000
 1IG  C10   C9   C8    120.22  3.000
 1IG  N5    C10  C11   120.70  3.000
 1IG  N5    C10  C9    120.89  3.000
 1IG  C11   C10  C9    118.39  3.000
 1IG  H11   C11  C12   117.87  3.000
 1IG  H11   C11  C10   120.52  3.000
 1IG  C12   C11  C10   121.62  3.000
 1IG  C11   C12  C7    119.04  3.000
 1IG  C11   C12  C4    119.84  3.000
 1IG  C7    C12  C4    121.12  3.000
 1IG  C14   S1   C9     97.27  3.000
 1IG  C20   C14  C21   110.37  3.000
 1IG  C20   C14  C15   110.65  3.000
 1IG  C21   C14  C15   110.74  3.000
 1IG  C20   C14  S1    111.86  3.000
 1IG  C21   C14  S1    106.29  3.000
 1IG  C15   C14  S1    106.80  3.000
 1IG  O4    C15  N5    121.01  3.000
 1IG  O4    C15  C14   121.18  3.000
 1IG  N5    C15  C14   117.78  3.000
 1IG  C16   N5   C15   116.91  3.000
 1IG  C16   N5   C10   118.75  3.000
 1IG  C15   N5   C10   124.33  3.000
 1IG  H162  C16  H161  106.90  3.000
 1IG  H162  C16  C17   109.48  3.000
 1IG  H161  C16  C17   110.45  3.000
 1IG  H162  C16  N5    108.76  3.000
 1IG  H161  C16  N5    108.20  3.000
 1IG  C17   C16  N5    112.87  3.000
 1IG  H172  C17  H171  107.04  3.000
 1IG  H172  C17  N6    107.87  3.000
 1IG  H171  C17  N6    109.42  3.000
 1IG  H172  C17  C16   110.89  3.000
 1IG  H171  C17  C16   110.04  3.000
 1IG  N6    C17  C16   111.45  3.000
 1IG  HN6   N6   C13   118.76  3.000
 1IG  HN6   N6   C17   117.68  3.000
 1IG  C13   N6   C17   123.46  3.000
 1IG  O1    C13  C19   121.82  3.000
 1IG  O1    C13  N6    122.70  3.000
 1IG  C19   C13  N6    115.47  3.000
 1IG  H193  C19  H192  107.27  3.000
 1IG  H193  C19  H191  108.31  3.000
 1IG  H192  C19  H191  108.58  3.000
 1IG  H193  C19  C13   109.17  3.000
 1IG  H192  C19  C13   109.43  3.000
 1IG  H191  C19  C13   113.87  3.000
 1IG  H213  C21  H212  108.40  3.000
 1IG  H213  C21  H211  108.25  3.000
 1IG  H212  C21  H211  107.70  3.000
 1IG  H213  C21  C14   112.30  3.000
 1IG  H212  C21  C14   110.38  3.000
 1IG  H211  C21  C14   109.68  3.000
 1IG  H203  C20  H202  108.13  3.000
 1IG  H203  C20  H201  108.04  3.000
 1IG  H202  C20  H201  107.99  3.000
 1IG  H203  C20  C14   109.74  3.000
 1IG  H202  C20  C14   109.57  3.000
 1IG  H201  C20  C14   113.23  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
 1IG  CONST_01  N2    C2   N1   C1     0.00   0.0  0
 1IG  CONST_02  N2    C3   C4   C1     0.00   0.0  0
 1IG  CONST_05  C3    C4   C1   N1     0.00   0.0  0
 1IG  CONST_06  C12   C4   C1   N1   180.00   0.0  0
 1IG  CONST_07  C3    N2   C2   N1     0.00   0.0  0
 1IG  CONST_08  C4    C1   N1   C2     0.00   0.0  0
 1IG  CONST_09  C4    C3   N2   C2     0.00   0.0  0
 1IG  CONST_10  C12   C4   C3   N2   180.00   0.0  0
 1IG  CONST_13  C8    C7   C12  C4   180.00   0.0  0
 1IG  CONST_14  C10   C11  C12  C4   180.00   0.0  0
 1IG  CONST_15  C10   C9   C8   C7     0.00   0.0  0
 1IG  CONST_16  C10   C11  C12  C7     0.00   0.0  0
 1IG  CONST_17  C11   C12  C7   C8     0.00   0.0  0
 1IG  CONST_18  C11   C10  C9   C8     0.00   0.0  0
 1IG  CONST_19  C12   C7   C8   C9     0.00   0.0  0
 1IG  CONST_20  C12   C11  C10  C9     0.00   0.0  0
 1IG  CONST_21  C14   C15  N5   C10    0.00   0.0  0
 1IG  CONST_22  N4    C2   N1   C1   180.00   0.0  0
 1IG  CONST_23  C5    C3   C4   C1   180.00   0.0  0
 1IG  CONST_24  N3    C1   N1   C2   180.00   0.0  0
 1IG  CONST_25  C5    C3   N2   C2   180.00   0.0  0
 1IG  CONST_26  N4    C2   N2   C3   180.00   0.0  0
 1IG  CONST_27  N3    C1   C4   C3   180.00   0.0  0
 1IG  CONST_28  C12   C4   C1   N3     0.00   0.0  0
 1IG  CONST_29  C12   C4   C3   C5     0.00   0.0  0
 1IG  CONST_30  O4    C15  N5   C10  180.00   0.0  0
 1IG  CONST_31  C16   N5   C15  C14  180.00   0.0  0
 1IG  CONST_32  H7    C7   C12  C4     0.00   0.0  0
 1IG  CONST_33  H11   C11  C12  C4     0.00   0.0  0
 1IG  CONST_34  H8    C8   C9   C10  180.00   0.0  0
 1IG  CONST_35  O4    C15  N5   C16    0.00   0.0  0
 1IG  CONST_36  HN31  N3   C1   N1     0.00   0.0  0
 1IG  CONST_37  HN32  N3   C1   N1   180.00   0.0  0
 1IG  CONST_40  C19   C13  N6   C17  180.00   0.0  0
 1IG  CONST_41  O1    C13  N6   C17    0.00   0.0  0
 1IG  CONST_42  HN6   N6   C13  C19    0.00   0.0  0
 1IG  Var_01    C15   N5   C10  C9    28.04  30.0  1
 1IG  Var_02    C15   C14  S1   C9    59.01  30.0  1
 1IG  Var_03    N5    C15  C14  S1   -48.87  30.0  1
 1IG  Var_04    C6    C5   C3   N2    81.67  30.0  2
 1IG  Var_05    C17   C16  N5   C10  -98.00  30.0  3
 1IG  Var_06    H211  C21  C14  S1    61.35  30.0  3
 1IG  Var_07    H201  C20  C14  S1    59.98  30.0  3
 1IG  Var_08    N6    C17  C16  N5   174.48  30.0  3
 1IG  Var_09    H61   C6   C5   C3    61.57  30.0  3
 1IG  Var_10    C13   N6   C17  C16   86.58  30.0  3
 1IG  Var_11    H191  C19  C13  N6     2.71  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
 1IG  plan-1  C1    0.020
 1IG  plan-1  N1    0.020
 1IG  plan-1  C2    0.020
 1IG  plan-1  N2    0.020
 1IG  plan-1  C3    0.020
 1IG  plan-1  C4    0.020
 1IG  plan-1  N3    0.020
 1IG  plan-1  N4    0.020
 1IG  plan-1  C5    0.020
 1IG  plan-1  C12   0.020
 1IG  plan-2  C4    0.020
 1IG  plan-2  C7    0.020
 1IG  plan-2  C8    0.020
 1IG  plan-2  C9    0.020
 1IG  plan-2  C10   0.020
 1IG  plan-2  C11   0.020
 1IG  plan-2  C12   0.020
 1IG  plan-2  S1    0.020
 1IG  plan-2  N5    0.020
 1IG  plan-2  H8    0.020
 1IG  plan-2  H11   0.020
 1IG  plan-2  H7    0.020
 1IG  plan-3  C17   0.020
 1IG  plan-3  N6    0.020
 1IG  plan-3  C13   0.020
 1IG  plan-3  C19   0.020
 1IG  plan-3  O1    0.020
 1IG  plan-3  HN6   0.020
 1IG  plan-4  C1    0.020
 1IG  plan-4  N3    0.020
 1IG  plan-4  HN31  0.020
 1IG  plan-4  HN32  0.020
 1IG  plan-5  C2    0.020
 1IG  plan-5  N4    0.020
 1IG  plan-5  HN41  0.020
 1IG  plan-5  HN42  0.020
 1IG  plan-6  C10   0.020
 1IG  plan-6  C14   0.020
 1IG  plan-6  C15   0.020
 1IG  plan-6  N5    0.020
 1IG  plan-6  C16   0.020
 1IG  plan-6  O4    0.020

