# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 03:16:34 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 5-(3,7-dihydroxy-10H-phenoxazin-2-yl)pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CCCCc1cc2Nc3ccc(O)cc3Oc2cc1O
#
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
 37R  37R  5-(3,7-dihydroxy-10H-phenoxazin-2-yl)pentanamide  ligand  41  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_37R
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
 37R  O15   O  OH1   0  -0.640   7.0157   0.7513  -1.3620
 37R  C2    C  CR6   0   0.351   5.8299   0.7734  -0.7133
 37R  C1    C  CR16  0  -0.498   4.9755  -0.3283  -0.6901
 37R  C6    C  CR66  0   0.354   3.7817  -0.2558   0.0012
 37R  O7    O  O     0  -0.515   2.9929  -1.3739   0.0332
 37R  C8    C  CR66  0   0.336   1.6650  -1.1833   0.3156
 37R  C17   C  CR16  0  -0.496   0.7705  -2.1646  -0.0625
 37R  C12   C  CR6   0   0.308  -0.5831  -2.0276   0.2395
 37R  O16   O  OH1   0  -0.636  -1.4868  -2.9718  -0.1131
 37R  C3    C  CR16  0  -0.345   5.4598   1.9388  -0.0553
 37R  C4    C  CR16  0  -0.347   4.2487   1.9978   0.6227
 37R  C11   C  CR66  0   0.270   3.3943   0.9058   0.6684
 37R  N10   N  NR16  0  -0.760   2.1855   0.9090   1.3622
 37R  C9    C  CR66  0   0.295   1.2380  -0.0420   0.9866
 37R  C14   C  CR16  0  -0.414  -0.1146   0.0800   1.2670
 37R  C13   C  CR6   0   0.039  -1.0429  -0.8965   0.9135
 37R  C15   C  CH2   0  -0.494  -2.5024  -0.6874   1.2063
 37R  C16   C  CH2   0  -0.413  -3.2591  -0.1049   0.0108
 37R  C42   C  CH2   0  -0.417  -4.7221   0.1786   0.3288
 37R  C43   C  CH2   0  -0.581  -5.4487   0.7789  -0.8629
 37R  C44   C  C     0   0.523  -6.8996   1.1269  -0.5950
 37R  O46   O  O     0  -0.496  -7.4418   0.9334   0.4838
 37R  N45   N  NH2   0  -0.806  -7.5449   1.6676  -1.6421
 37R  H2    H  HOH1  0   0.474   7.1413  -0.0959  -1.8027
 37R  H1    H  HCR6  0   0.282   5.2379  -1.2493  -1.1994
 37R  H17   H  HCR6  0   0.279   1.1351  -3.0421  -0.5851
 37R  HO16  H  HOH1  0   0.473  -1.0504  -3.6972  -0.5727
 37R  H3    H  HCR6  0   0.264   6.1117   2.8025  -0.0731
 37R  H4    H  HCR6  0   0.268   3.9659   2.9125   1.1299
 37R  H5    H  HNR6  0   0.394   1.8245   1.8152   1.6170
 37R  H14   H  HCR6  0   0.258  -0.4628   0.9680   1.7835
 37R  H152  H  HCH2  0   0.237  -2.9751  -1.6226   1.5163
 37R  H151  H  HCH2  0   0.236  -2.5954  -0.0008   2.0522
 37R  H161  H  HCH2  0   0.221  -2.7652   0.8203  -0.3030
 37R  H162  H  HCH2  0   0.224  -3.1925  -0.7942  -0.8362
 37R  H422  H  HCH2  0   0.223  -5.2153  -0.7469   0.6376
 37R  H421  H  HCH2  0   0.222  -4.7804   0.8610   1.1808
 37R  H432  H  HCH2  0   0.263  -4.9334   1.6849  -1.1985
 37R  H431  H  HCH2  0   0.264  -5.4130   0.0898  -1.7132
 37R  H451  H  HNH2  0   0.404  -7.0881   1.8216  -2.5243
 37R  H452  H  HNH2  0   0.396  -8.5117   1.9373  -1.5656

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
 37R  O16  C12   single    1.354  0.020  1.354
 37R  C17  C12   aromatic  1.394  0.020  1.394
 37R  C17  C8    aromatic  1.381  0.020  1.381
 37R  C12  C13   aromatic  1.395  0.020  1.395
 37R  O7   C8    single    1.371  0.020  1.371
 37R  O7   C6    single    1.369  0.020  1.369
 37R  C8   C9    aromatic  1.391  0.020  1.391
 37R  C1   C6    aromatic  1.381  0.020  1.381
 37R  C1   C2    aromatic  1.394  0.020  1.394
 37R  C6   C11   aromatic  1.395  0.020  1.395
 37R  C13  C15   single    1.503  0.020  1.503
 37R  C13  C14   aromatic  1.393  0.020  1.393
 37R  O15  C2    single    1.352  0.020  1.352
 37R  C2   C3    aromatic  1.389  0.020  1.389
 37R  C9   C14   aromatic  1.387  0.020  1.387
 37R  C9   N10   single    1.394  0.020  1.394
 37R  C15  C16   single    1.530  0.020  1.530
 37R  C16  C42   single    1.524  0.020  1.524
 37R  C11  N10   single    1.394  0.020  1.394
 37R  C11  C4    aromatic  1.387  0.020  1.387
 37R  C3   C4    aromatic  1.389  0.020  1.389
 37R  C42  C43   single    1.519  0.020  1.519
 37R  C43  C44   single    1.516  0.020  1.516
 37R  C44  O46   double    1.223  0.020  1.223
 37R  C44  N45   single    1.344  0.020  1.344
 37R  O15  H2    single    0.850  0.020  0.980
 37R  C1   H1    single    0.930  0.020  1.080
 37R  C17  H17   single    0.930  0.020  1.080
 37R  O16  HO16  single    0.850  0.020  0.980
 37R  C3   H3    single    0.930  0.020  1.080
 37R  C4   H4    single    0.930  0.020  1.080
 37R  N10  H5    single    0.890  0.020  1.040
 37R  C14  H14   single    0.930  0.020  1.080
 37R  C15  H152  single    0.970  0.020  1.090
 37R  C15  H151  single    0.970  0.020  1.090
 37R  C16  H161  single    0.970  0.020  1.090
 37R  C16  H162  single    0.970  0.020  1.090
 37R  C42  H422  single    0.970  0.020  1.090
 37R  C42  H421  single    0.970  0.020  1.090
 37R  C43  H432  single    0.970  0.020  1.090
 37R  C43  H431  single    0.970  0.020  1.090
 37R  N45  H451  single    0.860  0.020  1.020
 37R  N45  H452  single    0.860  0.020  1.020

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
 37R  H2    O15  C2    110.38  3.000
 37R  C3    C2   C1    119.47  3.000
 37R  C3    C2   O15   118.35  3.000
 37R  C1    C2   O15   122.18  3.000
 37R  H1    C1   C6    119.25  3.000
 37R  H1    C1   C2    120.98  3.000
 37R  C6    C1   C2    119.76  3.000
 37R  C11   C6   O7    120.60  3.000
 37R  C11   C6   C1    121.55  3.000
 37R  O7    C6   C1    117.83  3.000
 37R  C8    O7   C6    116.71  3.000
 37R  C9    C8   C17   121.09  3.000
 37R  C9    C8   O7    120.71  3.000
 37R  C17   C8   O7    118.19  3.000
 37R  H17   C17  C12   120.70  3.000
 37R  H17   C17  C8    119.29  3.000
 37R  C12   C17  C8    120.00  3.000
 37R  C13   C12  O16   118.13  3.000
 37R  C13   C12  C17   120.31  3.000
 37R  O16   C12  C17   121.56  3.000
 37R  HO16  O16  C12   110.31  3.000
 37R  H3    C3   C4    119.95  3.000
 37R  H3    C3   C2    120.10  3.000
 37R  C4    C3   C2    119.95  3.000
 37R  H4    C4   C11   119.23  3.000
 37R  H4    C4   C3    119.46  3.000
 37R  C11   C4   C3    121.30  3.000
 37R  N10   C11  C4    123.28  3.000
 37R  C4    C11  C6    117.95  3.000
 37R  N10   C11  C6    118.76  3.000
 37R  H5    N10  C9    115.96  3.000
 37R  H5    N10  C11   116.01  3.000
 37R  C9    N10  C11   116.99  3.000
 37R  C14   C9   N10   123.26  3.000
 37R  N10   C9   C8    118.75  3.000
 37R  C14   C9   C8    117.98  3.000
 37R  H14   C14  C13   118.74  3.000
 37R  H14   C14  C9    118.78  3.000
 37R  C13   C14  C9    122.48  3.000
 37R  C15   C13  C14   120.01  3.000
 37R  C14   C13  C12   118.13  3.000
 37R  C15   C13  C12   121.81  3.000
 37R  H151  C15  H152  106.33  3.000
 37R  H151  C15  C16   108.87  3.000
 37R  H152  C15  C16   109.49  3.000
 37R  H151  C15  C13   108.70  3.000
 37R  H152  C15  C13   110.87  3.000
 37R  C16   C15  C13   112.39  3.000
 37R  H162  C16  H161  106.45  3.000
 37R  H162  C16  C42   109.71  3.000
 37R  H161  C16  C42   109.62  3.000
 37R  H162  C16  C15   109.57  3.000
 37R  H161  C16  C15   108.82  3.000
 37R  C42   C16  C15   112.49  3.000
 37R  H421  C42  H422  106.52  3.000
 37R  H421  C42  C43   109.82  3.000
 37R  H422  C42  C43   109.89  3.000
 37R  H421  C42  C16   109.27  3.000
 37R  H422  C42  C16   109.55  3.000
 37R  C43   C42  C16   111.65  3.000
 37R  H431  C43  H432  105.51  3.000
 37R  H431  C43  C44   108.23  3.000
 37R  H432  C43  C44   108.34  3.000
 37R  H431  C43  C42   110.17  3.000
 37R  H432  C43  C42   110.01  3.000
 37R  C44   C43  C42   114.19  3.000
 37R  N45   C44  O46   122.57  3.000
 37R  N45   C44  C43   114.47  3.000
 37R  O46   C44  C43   122.96  3.000
 37R  H452  N45  H451  117.52  3.000
 37R  H452  N45  C44   120.65  3.000
 37R  H451  N45  C44   121.83  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
 37R  CONST_01  C11   C6   C1   C2      0.00   0.0  0
 37R  CONST_02  C11   C4   C3   C2      0.00   0.0  0
 37R  CONST_03  C4    C11  C6   C1      0.00   0.0  0
 37R  CONST_04  C4    C3   C2   C1      0.00   0.0  0
 37R  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 37R  CONST_06  C3    C4   C11  C6      0.00   0.0  0
 37R  CONST_07  C13   C12  C17  C8      0.00   0.0  0
 37R  CONST_08  C13   C14  C9   C8      0.00   0.0  0
 37R  CONST_09  C14   C13  C12  C17     0.00   0.0  0
 37R  CONST_10  C14   C9   C8   C17     0.00   0.0  0
 37R  CONST_11  C9    C8   C17  C12     0.00   0.0  0
 37R  CONST_12  C9    C14  C13  C12     0.00   0.0  0
 37R  CONST_13  C6    C1   C2   O15   180.00   0.0  0
 37R  CONST_14  C4    C3   C2   O15   180.00   0.0  0
 37R  CONST_15  O16   C12  C17  C8    180.00   0.0  0
 37R  CONST_16  C15   C13  C12  C17   180.00   0.0  0
 37R  CONST_17  C14   C13  C12  O16   180.00   0.0  0
 37R  CONST_18  C15   C13  C14  C9    180.00   0.0  0
 37R  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 37R  CONST_20  H3    C3   C2   C1    180.00   0.0  0
 37R  CONST_21  H17   C17  C8   O7      0.00   0.0  0
 37R  CONST_22  H1    C1   C6   O7      0.00   0.0  0
 37R  CONST_23  H14   C14  C9   C8    180.00   0.0  0
 37R  CONST_24  H451  N45  C44  C43     0.00   0.0  0
 37R  CONST_25  H452  N45  C44  C43   180.00   0.0  0
 37R  Var_01    C17   C8   O7   C6    159.05  30.0  1
 37R  Var_02    C9    N10  C11  C6    -21.54  30.0  1
 37R  Var_03    C11   C6   O7   C8     22.10  30.0  1
 37R  Var_04    C11   N10  C9   C8     21.57  30.0  1
 37R  Var_05    C16   C15  C13  C12   -82.20  30.0  2
 37R  Var_06    C42   C16  C15  C13  -176.89  30.0  3
 37R  Var_07    C43   C42  C16  C15   178.99  30.0  3
 37R  Var_08    C44   C43  C42  C16  -178.07  30.0  3
 37R  Var_09    O46   C44  C43  C42    -0.47  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
 37R  plan-1  C43   0.020
 37R  plan-1  C44   0.020
 37R  plan-1  O46   0.020
 37R  plan-1  N45   0.020
 37R  plan-1  H451  0.020
 37R  plan-1  H452  0.020
 37R  plan-2  O15   0.020
 37R  plan-2  C2    0.020
 37R  plan-2  C1    0.020
 37R  plan-2  C6    0.020
 37R  plan-2  O7    0.020
 37R  plan-2  C3    0.020
 37R  plan-2  C4    0.020
 37R  plan-2  C11   0.020
 37R  plan-2  N10   0.020
 37R  plan-2  H1    0.020
 37R  plan-2  H3    0.020
 37R  plan-2  H4    0.020
 37R  plan-3  O7    0.020
 37R  plan-3  C8    0.020
 37R  plan-3  C17   0.020
 37R  plan-3  C12   0.020
 37R  plan-3  O16   0.020
 37R  plan-3  N10   0.020
 37R  plan-3  C9    0.020
 37R  plan-3  C14   0.020
 37R  plan-3  C13   0.020
 37R  plan-3  C15   0.020
 37R  plan-3  H17   0.020
 37R  plan-3  H14   0.020

