# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 22:31:03 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nccn2c(NC(=O)CN3c4ccccc4Oc5ccccc35)c(nc12)c6ccccc6
#
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
 L0M  L0M  N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide  ligand  55  34  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L0M
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
 L0M  C1   C  CH3   0  -0.728   5.8482  -2.8752  -1.0123
 L0M  C2   C  CR6   0   0.167   4.5584  -2.9338  -0.2677
 L0M  C4   C  CR16  0  -0.170   2.9423  -4.0899   0.8867
 L0M  C5   C  CR16  0  -0.036   2.1734  -2.9955   1.0999
 L0M  C7   C  CR56  0   0.463   3.8156  -1.7374  -0.0854
 L0M  C11  C  CR16  0  -0.297   4.1163   2.4549  -0.1613
 L0M  C12  C  CR16  0  -0.241   4.0761   3.8236  -0.3783
 L0M  C15  C  CR16  0  -0.320   1.7687   2.3087  -0.6584
 L0M  C16  C  CR5   0   0.447   2.1090  -0.5468   0.6286
 L0M  C18  C  C     0   0.525  -0.2879  -0.3340   0.7163
 L0M  C23  C  CR16  0  -0.359  -1.9350   2.4738   0.4239
 L0M  C24  C  CR16  0  -0.259  -2.2199   3.7181  -0.1316
 L0M  C27  C  CR66  0   0.321  -4.1206   1.7201  -0.1880
 L0M  O28  O  O     0  -0.504  -5.1048   0.7731  -0.1798
 L0M  C30  C  CR16  0  -0.362  -5.5845  -1.5103  -0.4913
 L0M  C31  C  CR16  0  -0.275  -5.2543  -2.8521  -0.3306
 L0M  C32  C  CR16  0  -0.258  -4.0418  -3.1871   0.2449
 L0M  C33  C  CR16  0  -0.353  -3.1580  -2.1964   0.6604
 L0M  C34  C  CR66  0   0.353  -3.4870  -0.8514   0.5317
 L0M  N3   N  N     0  -0.396   4.1206  -4.0656   0.2084
 L0M  N6   N  N     0  -0.481   2.6266  -1.8113   0.5964
 L0M  N8   N  N     0  -0.469   4.0682  -0.5027  -0.4748
 L0M  C9   C  CR5   0   0.127   3.0223   0.2405  -0.0499
 L0M  C10  C  CR6   0   0.043   2.9596   1.6850  -0.2879
 L0M  C13  C  CR16  0  -0.259   2.8825   4.4408  -0.7316
 L0M  C14  C  CR16  0  -0.238   1.7314   3.6785  -0.8765
 L0M  N17  N  NH1   0  -0.748   0.9349  -0.2545   1.3071
 L0M  O19  O  O     0  -0.430  -0.4422  -0.6111  -0.4524
 L0M  C20  C  CH2   0  -0.534  -1.4542  -0.0652   1.6600
 L0M  N21  N  NR6   0  -0.600  -2.6762   0.1967   0.9692
 L0M  C22  C  CR66  0   0.349  -2.8827   1.4556   0.4069
 L0M  C25  C  CR16  0  -0.273  -3.4444   3.9573  -0.7274
 L0M  C26  C  CR16  0  -0.362  -4.3978   2.9434  -0.7610
 L0M  C29  C  CR66  0   0.322  -4.7160  -0.5317  -0.0542
 L0M  H1   H  HCH3  0   0.259   6.2900  -3.8661  -1.0828
 L0M  H2   H  HCH3  0   0.259   5.6975  -2.4833  -2.0192
 L0M  H3   H  HCH3  0   0.260   6.5543  -2.2088  -0.5145
 L0M  H4   H  HCR6  0   0.281   2.6194  -5.0488   1.2678
 L0M  H5   H  HCR6  0   0.311   1.2395  -3.0002   1.6407
 L0M  H6   H  HCR6  0   0.254   5.0473   1.9799   0.1199
 L0M  H7   H  HCR6  0   0.260   4.9783   4.4113  -0.2690
 L0M  H8   H  HCR6  0   0.254   0.8762   1.7191  -0.8212
 L0M  H10  H  HCR6  0   0.259  -1.4693   4.4962  -0.0921
 L0M  H11  H  HCR6  0   0.271  -6.5253  -1.2181  -0.9406
 L0M  H12  H  HCR6  0   0.258  -5.9420  -3.6195  -0.6589
 L0M  H13  H  HCR6  0   0.259  -3.7626  -4.2246   0.3695
 L0M  H14  H  HCR6  0   0.261  -2.2126  -2.4984   1.0879
 L0M  H15  H  HCR6  0   0.261   2.8520   5.5093  -0.9000
 L0M  H16  H  HCR6  0   0.257   0.8030   4.1483  -1.1745
 L0M  H17  H  HNH1  0   0.425   0.9945   0.0109   2.2813
 L0M  H18  H  HCH2  0   0.332  -1.5778  -0.9291   2.3175
 L0M  H19  H  HCH2  0   0.320  -1.2249   0.7647   2.3324
 L0M  H20  H  HCR6  0   0.260  -3.6679   4.9203  -1.1655
 L0M  H21  H  HCR6  0   0.271  -5.3668   3.1072  -1.2158
 L0M  H9   H  HCR6  0   0.265  -0.9663   2.3244   0.8814

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
 L0M  C24  C25  aromatic  1.383  0.020  1.383
 L0M  C24  C23  aromatic  1.392  0.020  1.392
 L0M  C25  C26  aromatic  1.392  0.020  1.392
 L0M  C12  C13  aromatic  1.389  0.020  1.389
 L0M  C12  C11  aromatic  1.386  0.020  1.386
 L0M  C26  C27  aromatic  1.379  0.020  1.379
 L0M  C23  C22  aromatic  1.391  0.020  1.391
 L0M  C13  C14  aromatic  1.388  0.020  1.388
 L0M  C11  C10  aromatic  1.395  0.020  1.395
 L0M  C27  C22  aromatic  1.399  0.020  1.399
 L0M  C27  O28  single    1.366  0.020  1.366
 L0M  C22  N21  single    1.394  0.020  1.394
 L0M  C14  C15  aromatic  1.388  0.020  1.388
 L0M  C10  C15  aromatic  1.394  0.020  1.394
 L0M  C10  C9   single    1.465  0.020  1.465
 L0M  N17  C16  single    1.387  0.020  1.387
 L0M  N17  C18  single    1.360  0.020  1.360
 L0M  C20  N21  single    1.428  0.020  1.428
 L0M  C20  C18  single    1.524  0.020  1.524
 L0M  C9   C16  aromatic  1.384  0.020  1.384
 L0M  C9   N8   aromatic  1.352  0.020  1.352
 L0M  O28  C29  single    1.367  0.020  1.367
 L0M  N21  C34  single    1.395  0.020  1.395
 L0M  C16  N6   aromatic  1.367  0.020  1.367
 L0M  C18  O19  double    1.211  0.020  1.211
 L0M  N8   C7   aromatic  1.319  0.020  1.319
 L0M  N6   C7   aromatic  1.373  0.020  1.373
 L0M  N6   C5   aromatic  1.364  0.020  1.364
 L0M  C7   C2   aromatic  1.420  0.020  1.420
 L0M  C29  C34  aromatic  1.399  0.020  1.399
 L0M  C29  C30  aromatic  1.379  0.020  1.379
 L0M  C5   C4   aromatic  1.354  0.020  1.354
 L0M  C34  C33  aromatic  1.391  0.020  1.391
 L0M  C2   C1   single    1.490  0.020  1.490
 L0M  C2   N3   aromatic  1.303  0.020  1.303
 L0M  C4   N3   aromatic  1.360  0.020  1.360
 L0M  C30  C31  aromatic  1.391  0.020  1.391
 L0M  C33  C32  aromatic  1.391  0.020  1.391
 L0M  C31  C32  aromatic  1.383  0.020  1.383
 L0M  C1   H1   single    0.970  0.020  1.090
 L0M  C1   H2   single    0.970  0.020  1.090
 L0M  C1   H3   single    0.970  0.020  1.090
 L0M  C4   H4   single    0.930  0.020  1.080
 L0M  C5   H5   single    0.930  0.020  1.080
 L0M  C11  H6   single    0.930  0.020  1.080
 L0M  C12  H7   single    0.930  0.020  1.080
 L0M  C15  H8   single    0.930  0.020  1.080
 L0M  C23  H9   single    0.930  0.020  1.080
 L0M  C24  H10  single    0.930  0.020  1.080
 L0M  C30  H11  single    0.930  0.020  1.080
 L0M  C31  H12  single    0.930  0.020  1.080
 L0M  C32  H13  single    0.930  0.020  1.080
 L0M  C33  H14  single    0.930  0.020  1.080
 L0M  C13  H15  single    0.930  0.020  1.080
 L0M  C14  H16  single    0.930  0.020  1.080
 L0M  N17  H17  single    0.860  0.020  1.020
 L0M  C20  H18  single    0.970  0.020  1.090
 L0M  C20  H19  single    0.970  0.020  1.090
 L0M  C25  H20  single    0.930  0.020  1.080
 L0M  C26  H21  single    0.930  0.020  1.080

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
 L0M  H3   C1   H2   106.92  3.000
 L0M  H3   C1   H1   108.86  3.000
 L0M  H2   C1   H1   108.88  3.000
 L0M  H3   C1   C2   110.87  3.000
 L0M  H2   C1   C2   110.83  3.000
 L0M  H1   C1   C2   110.37  3.000
 L0M  N3   C2   C7   120.60  3.000
 L0M  N3   C2   C1   120.48  3.000
 L0M  C7   C2   C1   118.92  3.000
 L0M  H4   C4   N3   116.77  3.000
 L0M  H4   C4   C5   119.44  3.000
 L0M  N3   C4   C5   123.78  3.000
 L0M  H5   C5   N6   118.44  3.000
 L0M  H5   C5   C4   124.52  3.000
 L0M  N6   C5   C4   117.04  3.000
 L0M  N8   C7   N6   111.28  3.000
 L0M  N6   C7   C2   118.13  3.000
 L0M  N8   C7   C2   130.59  3.000
 L0M  H6   C11  C10  119.64  3.000
 L0M  H6   C11  C12  119.92  3.000
 L0M  C10  C11  C12  120.43  3.000
 L0M  H7   C12  C13  120.04  3.000
 L0M  H7   C12  C11  119.74  3.000
 L0M  C13  C12  C11  120.21  3.000
 L0M  H8   C15  C14  119.48  3.000
 L0M  H8   C15  C10  120.05  3.000
 L0M  C14  C15  C10  120.42  3.000
 L0M  N17  C16  C9   132.73  3.000
 L0M  C9   C16  N6   105.37  3.000
 L0M  N17  C16  N6   121.81  3.000
 L0M  C20  C18  O19  122.71  3.000
 L0M  O19  C18  N17  123.17  3.000
 L0M  C20  C18  N17  114.12  3.000
 L0M  H9   C23  C22  120.94  3.000
 L0M  H9   C23  C24  118.39  3.000
 L0M  C22  C23  C24  120.66  3.000
 L0M  H10  C24  C25  120.39  3.000
 L0M  H10  C24  C23  119.10  3.000
 L0M  C25  C24  C23  120.52  3.000
 L0M  C26  C27  C22  121.49  3.000
 L0M  C22  C27  O28  120.27  3.000
 L0M  C26  C27  O28  118.21  3.000
 L0M  C29  O28  C27  117.21  3.000
 L0M  H11  C30  C29  119.15  3.000
 L0M  H11  C30  C31  120.96  3.000
 L0M  C29  C30  C31  119.88  3.000
 L0M  H12  C31  C32  120.79  3.000
 L0M  H12  C31  C30  119.90  3.000
 L0M  C32  C31  C30  119.32  3.000
 L0M  H13  C32  C33  118.99  3.000
 L0M  H13  C32  C31  120.43  3.000
 L0M  C33  C32  C31  120.58  3.000
 L0M  H14  C33  C34  120.92  3.000
 L0M  H14  C33  C32  118.36  3.000
 L0M  C34  C33  C32  120.72  3.000
 L0M  C29  C34  N21  118.05  3.000
 L0M  C29  C34  C33  117.89  3.000
 L0M  N21  C34  C33  124.05  3.000
 L0M  C4   N3   C2   119.26  3.000
 L0M  C16  N6   C7   106.85  3.000
 L0M  C7   N6   C5   121.19  3.000
 L0M  C16  N6   C5   131.96  3.000
 L0M  C9   N8   C7   105.89  3.000
 L0M  C10  C9   N8   121.61  3.000
 L0M  N8   C9   C16  110.61  3.000
 L0M  C10  C9   C16  127.76  3.000
 L0M  C9   C10  C15  121.38  3.000
 L0M  C9   C10  C11  119.59  3.000
 L0M  C15  C10  C11  119.03  3.000
 L0M  H15  C13  C14  120.18  3.000
 L0M  H15  C13  C12  120.16  3.000
 L0M  C14  C13  C12  119.67  3.000
 L0M  H16  C14  C13  120.10  3.000
 L0M  H16  C14  C15  119.67  3.000
 L0M  C13  C14  C15  120.23  3.000
 L0M  H17  N17  C18  119.12  3.000
 L0M  H17  N17  C16  118.46  3.000
 L0M  C18  N17  C16  122.41  3.000
 L0M  H19  C20  H18  104.72  3.000
 L0M  H19  C20  N21  109.76  3.000
 L0M  H18  C20  N21  109.83  3.000
 L0M  H19  C20  C18  110.76  3.000
 L0M  H18  C20  C18  108.64  3.000
 L0M  N21  C20  C18  112.81  3.000
 L0M  C22  N21  C20  119.17  3.000
 L0M  C20  N21  C34  120.74  3.000
 L0M  C22  N21  C34  117.76  3.000
 L0M  N21  C22  C27  118.25  3.000
 L0M  N21  C22  C23  123.72  3.000
 L0M  C27  C22  C23  118.02  3.000
 L0M  H20  C25  C26  119.82  3.000
 L0M  H20  C25  C24  120.77  3.000
 L0M  C26  C25  C24  119.41  3.000
 L0M  H21  C26  C25  120.85  3.000
 L0M  H21  C26  C27  119.25  3.000
 L0M  C25  C26  C27  119.89  3.000
 L0M  C34  C29  C30  121.59  3.000
 L0M  C30  C29  O28  117.96  3.000
 L0M  C34  C29  O28  120.44  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
 L0M  CONST_01  C9   N8   C7   C2    180.00   0.0  0
 L0M  CONST_02  C16  N6   C7   C2    180.00   0.0  0
 L0M  CONST_03  C5   N6   C7   C2      0.00   0.0  0
 L0M  CONST_04  C5   C4   N3   C2      0.00   0.0  0
 L0M  CONST_05  C16  N6   C5   C4    180.00   0.0  0
 L0M  CONST_06  C7   N6   C5   C4      0.00   0.0  0
 L0M  CONST_07  C7   C2   N3   C4      0.00   0.0  0
 L0M  CONST_08  C9   C16  N6   C5    180.00   0.0  0
 L0M  CONST_09  N8   C7   N6   C5    180.00   0.0  0
 L0M  CONST_10  C10  C9   N8   C7    180.00   0.0  0
 L0M  CONST_11  C16  C9   N8   C7      0.00   0.0  0
 L0M  CONST_12  C9   C16  N6   C7      0.00   0.0  0
 L0M  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 L0M  CONST_14  C14  C15  C10  C11     0.00   0.0  0
 L0M  CONST_17  C15  C14  C13  C12     0.00   0.0  0
 L0M  CONST_18  C15  C10  C11  C12     0.00   0.0  0
 L0M  CONST_19  C9   C10  C11  C12   180.00   0.0  0
 L0M  CONST_22  N8   C7   N6   C16     0.00   0.0  0
 L0M  CONST_23  C26  C25  C24  C23     0.00   0.0  0
 L0M  CONST_24  C26  C27  C22  C23     0.00   0.0  0
 L0M  CONST_25  C27  C26  C25  C24     0.00   0.0  0
 L0M  CONST_26  C27  C22  C23  C24     0.00   0.0  0
 L0M  CONST_27  C33  C34  C29  C30     0.00   0.0  0
 L0M  CONST_28  C33  C32  C31  C30     0.00   0.0  0
 L0M  CONST_29  C34  C29  C30  C31     0.00   0.0  0
 L0M  CONST_30  C34  C33  C32  C31     0.00   0.0  0
 L0M  CONST_31  C29  C34  C33  C32     0.00   0.0  0
 L0M  CONST_32  C29  C30  C31  C32     0.00   0.0  0
 L0M  CONST_33  N8   C7   C2   N3    180.00   0.0  0
 L0M  CONST_34  N6   C7   C2   N3      0.00   0.0  0
 L0M  CONST_35  N6   C5   C4   N3      0.00   0.0  0
 L0M  CONST_36  C10  C9   C16  N6    180.00   0.0  0
 L0M  CONST_37  N8   C9   C16  N6      0.00   0.0  0
 L0M  CONST_38  C9   N8   C7   N6      0.00   0.0  0
 L0M  CONST_39  C14  C15  C10  C9    180.00   0.0  0
 L0M  CONST_40  C13  C12  C11  C10     0.00   0.0  0
 L0M  CONST_41  C13  C14  C15  C10     0.00   0.0  0
 L0M  CONST_42  C25  C24  C23  C22     0.00   0.0  0
 L0M  CONST_43  C25  C26  C27  C22     0.00   0.0  0
 L0M  CONST_44  N8   C7   C2   C1      0.00   0.0  0
 L0M  CONST_45  N6   C7   C2   C1    180.00   0.0  0
 L0M  CONST_46  C4   N3   C2   C1    180.00   0.0  0
 L0M  CONST_47  N17  C16  N6   C5      0.00   0.0  0
 L0M  CONST_48  N17  C16  N6   C7    180.00   0.0  0
 L0M  CONST_49  N17  C16  C9   N8    180.00   0.0  0
 L0M  CONST_50  N17  C16  C9   C10     0.00   0.0  0
 L0M  CONST_51  H4   C4   N3   C2    180.00   0.0  0
 L0M  CONST_52  H5   C5   N6   C7    180.00   0.0  0
 L0M  CONST_53  H15  C13  C12  C11   180.00   0.0  0
 L0M  CONST_54  H8   C15  C10  C11   180.00   0.0  0
 L0M  CONST_55  H16  C14  C13  C12   180.00   0.0  0
 L0M  CONST_56  H6   C11  C10  C15   180.00   0.0  0
 L0M  CONST_57  H20  C25  C24  C23   180.00   0.0  0
 L0M  CONST_58  H21  C26  C25  C24   180.00   0.0  0
 L0M  CONST_59  H9   C23  C22  C27   180.00   0.0  0
 L0M  CONST_60  H11  C30  C29  O28     0.00   0.0  0
 L0M  CONST_61  H13  C32  C31  C30   180.00   0.0  0
 L0M  CONST_62  H14  C33  C32  C31   180.00   0.0  0
 L0M  CONST_63  H12  C31  C32  C33   180.00   0.0  0
 L0M  CONST_64  H7   C12  C11  C10   180.00   0.0  0
 L0M  CONST_65  H10  C24  C23  C22   180.00   0.0  0
 L0M  CONST_69  C20  C18  N17  C16   180.00   0.0  0
 L0M  CONST_70  O19  C18  N17  C16     0.00   0.0  0
 L0M  Var_01    C34  N21  C22  C23  -159.82  30.0  1
 L0M  Var_02    C34  C29  O28  C27    23.37  30.0  1
 L0M  Var_03    C22  N21  C34  C33   159.10  30.0  1
 L0M  Var_04    H1   C1   C2   C7   -179.13  30.0  2
 L0M  Var_05    N21  C20  C18  N17   164.36  30.0  2

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
 L0M  plan-1  C11  0.020
 L0M  plan-1  C12  0.020
 L0M  plan-1  C15  0.020
 L0M  plan-1  C9   0.020
 L0M  plan-1  C10  0.020
 L0M  plan-1  C13  0.020
 L0M  plan-1  C14  0.020
 L0M  plan-1  H6   0.020
 L0M  plan-1  H7   0.020
 L0M  plan-1  H8   0.020
 L0M  plan-1  H15  0.020
 L0M  plan-1  H16  0.020
 L0M  plan-2  C1   0.020
 L0M  plan-2  C2   0.020
 L0M  plan-2  C4   0.020
 L0M  plan-2  C5   0.020
 L0M  plan-2  C7   0.020
 L0M  plan-2  C16  0.020
 L0M  plan-2  N3   0.020
 L0M  plan-2  N6   0.020
 L0M  plan-2  N8   0.020
 L0M  plan-2  C9   0.020
 L0M  plan-2  C10  0.020
 L0M  plan-2  N17  0.020
 L0M  plan-2  H4   0.020
 L0M  plan-2  H5   0.020
 L0M  plan-3  C23  0.020
 L0M  plan-3  C24  0.020
 L0M  plan-3  C27  0.020
 L0M  plan-3  O28  0.020
 L0M  plan-3  N21  0.020
 L0M  plan-3  C22  0.020
 L0M  plan-3  C25  0.020
 L0M  plan-3  C26  0.020
 L0M  plan-3  H10  0.020
 L0M  plan-3  H20  0.020
 L0M  plan-3  H21  0.020
 L0M  plan-3  H9   0.020
 L0M  plan-4  O28  0.020
 L0M  plan-4  C30  0.020
 L0M  plan-4  C31  0.020
 L0M  plan-4  C32  0.020
 L0M  plan-4  C33  0.020
 L0M  plan-4  C34  0.020
 L0M  plan-4  N21  0.020
 L0M  plan-4  C29  0.020
 L0M  plan-4  H11  0.020
 L0M  plan-4  H12  0.020
 L0M  plan-4  H13  0.020
 L0M  plan-4  H14  0.020
 L0M  plan-5  C16  0.020
 L0M  plan-5  C18  0.020
 L0M  plan-5  N17  0.020
 L0M  plan-5  O19  0.020
 L0M  plan-5  C20  0.020
 L0M  plan-5  H17  0.020

