# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:24:09 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccn2c(c1)nc(C)c2c3[nH]ncc3
#
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
 6OW  6OW  2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine  ligand  28  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6OW
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
 6OW  C4    C  CR5   0   0.110   0.4694   1.7991  -0.0657
 6OW  C5    C  CR56  0   0.542  -1.5019   0.9743   0.0048
 6OW  C6    C  CR16  0   0.045  -1.0724  -1.3827   0.0521
 6OW  C7    C  CR15  0  -0.523   2.1568  -1.5370  -0.7833
 6OW  C10   C  CH3   0  -0.767   1.5283   2.8445  -0.1231
 6OW  C13   C  CR15  0  -0.098   3.4840  -1.8125  -0.4223
 6OW  C15   C  CR6   0   0.201  -3.3510  -0.5629   0.0922
 6OW  C1    C  CR5   0   0.244   0.6457   0.4294  -0.0507
 6OW  N2    N  N     0  -0.574  -0.6305  -0.0954  -0.0060
 6OW  C3    C  CR5   0   0.357   1.8398  -0.3820  -0.0903
 6OW  N8    N  NR15  0  -0.499   2.9519  -0.0639   0.6081
 6OW  N9    N  N     0  -0.491  -0.8439   2.1207  -0.0307
 6OW  C11   C  CR16  0  -0.469  -2.8873   0.7224   0.0490
 6OW  C12   C  CR16  0  -0.428  -2.4047  -1.6270   0.0995
 6OW  N14   N  N     0  -0.257   3.9550  -0.9099   0.4183
 6OW  C16   C  CH3   0  -0.720  -4.8137  -0.8775   0.1279
 6OW  H61   H  HCR6  0   0.309  -0.3253  -2.1612   0.0672
 6OW  H101  H  HCH3  0   0.256   1.8276   3.1673   0.8762
 6OW  H102  H  HCH3  0   0.246   2.4216   2.4880  -0.6352
 6OW  H103  H  HCH3  0   0.258   1.1637   3.7228  -0.6533
 6OW  H131  H  HCR5  0   0.263   4.1078  -2.6292  -0.7526
 6OW  H1    H  HNR5  0   0.421   3.0628   0.7041   1.2517
 6OW  H111  H  HCR6  0   0.272  -3.5617   1.5684   0.0507
 6OW  H121  H  HCR6  0   0.274  -2.7399  -2.6540   0.1487
 6OW  H161  H  HCH3  0   0.254  -5.1206  -1.3996  -0.7803
 6OW  H162  H  HCH3  0   0.251  -5.0537  -1.5315   0.9675
 6OW  H163  H  HCH3  0   0.251  -5.4160   0.0248   0.2157
 6OW  H71   H  HCR5  0   0.274   1.5331  -2.0802  -1.4734

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
 6OW  N14  N8    aromatic  1.326  0.020  1.326
 6OW  N14  C13   aromatic  1.320  0.020  1.320
 6OW  N8   C3    aromatic  1.351  0.020  1.351
 6OW  C13  C7    aromatic  1.403  0.020  1.403
 6OW  C3   C7    aromatic  1.384  0.020  1.384
 6OW  C3   C1    single    1.444  0.020  1.444
 6OW  C10  C4    single    1.489  0.020  1.489
 6OW  C1   C4    aromatic  1.381  0.020  1.381
 6OW  C1   N2    aromatic  1.381  0.020  1.381
 6OW  C4   N9    aromatic  1.353  0.020  1.353
 6OW  N2   C6    aromatic  1.362  0.020  1.362
 6OW  N2   C5    aromatic  1.380  0.020  1.380
 6OW  N9   C5    aromatic  1.322  0.020  1.322
 6OW  C6   C12   aromatic  1.355  0.020  1.355
 6OW  C5   C11   aromatic  1.409  0.020  1.409
 6OW  C12  C15   aromatic  1.424  0.020  1.424
 6OW  C11  C15   aromatic  1.367  0.020  1.367
 6OW  C15  C16   single    1.497  0.020  1.497
 6OW  C6   H61   single    0.930  0.020  1.080
 6OW  C7   H71   single    0.930  0.020  1.080
 6OW  C10  H101  single    0.970  0.020  1.090
 6OW  C10  H102  single    0.970  0.020  1.090
 6OW  C10  H103  single    0.970  0.020  1.090
 6OW  C13  H131  single    0.930  0.020  1.080
 6OW  N8   H1    single    0.860  0.020  1.020
 6OW  C11  H111  single    0.930  0.020  1.080
 6OW  C12  H121  single    0.930  0.020  1.080
 6OW  C16  H161  single    0.970  0.020  1.090
 6OW  C16  H162  single    0.970  0.020  1.090
 6OW  C16  H163  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
 6OW  N9    C4   C1    111.07  3.000
 6OW  N9    C4   C10   121.64  3.000
 6OW  C1    C4   C10   127.29  3.000
 6OW  C11   C5   N9    130.18  3.000
 6OW  C11   C5   N2    118.86  3.000
 6OW  N9    C5   N2    110.96  3.000
 6OW  H61   C6   C12   123.37  3.000
 6OW  H61   C6   N2    117.23  3.000
 6OW  C12   C6   N2    119.39  3.000
 6OW  H71   C7   C3    127.52  3.000
 6OW  H71   C7   C13   127.86  3.000
 6OW  C3    C7   C13   104.58  3.000
 6OW  H103  C10  H102  108.03  3.000
 6OW  H103  C10  H101  107.39  3.000
 6OW  H102  C10  H101  107.58  3.000
 6OW  H103  C10  C4    110.30  3.000
 6OW  H102  C10  C4    111.80  3.000
 6OW  H101  C10  C4    111.54  3.000
 6OW  H131  C13  N14   120.39  3.000
 6OW  H131  C13  C7    128.07  3.000
 6OW  N14   C13  C7    111.54  3.000
 6OW  C16   C15  C12   119.49  3.000
 6OW  C16   C15  C11   122.00  3.000
 6OW  C12   C15  C11   118.50  3.000
 6OW  C3    C1   N2    123.48  3.000
 6OW  N2    C1   C4    105.03  3.000
 6OW  C3    C1   C4    131.49  3.000
 6OW  C1    N2   C6    131.34  3.000
 6OW  C6    N2   C5    121.83  3.000
 6OW  C1    N2   C5    106.82  3.000
 6OW  N8    C3   C1    122.28  3.000
 6OW  C1    C3   C7    132.23  3.000
 6OW  N8    C3   C7    105.48  3.000
 6OW  H1    N8   N14   119.62  3.000
 6OW  H1    N8   C3    126.86  3.000
 6OW  N14   N8   C3    113.48  3.000
 6OW  C5    N9   C4    106.12  3.000
 6OW  H111  C11  C15   121.57  3.000
 6OW  H111  C11  C5    118.24  3.000
 6OW  C15   C11  C5    120.18  3.000
 6OW  H121  C12  C15   120.25  3.000
 6OW  H121  C12  C6    118.53  3.000
 6OW  C15   C12  C6    121.22  3.000
 6OW  N8    N14  C13   104.92  3.000
 6OW  H163  C16  H162  108.25  3.000
 6OW  H163  C16  H161  107.95  3.000
 6OW  H162  C16  H161  106.96  3.000
 6OW  H163  C16  C15   111.62  3.000
 6OW  H162  C16  C15   111.06  3.000
 6OW  H161  C16  C15   110.82  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
 6OW  CONST_03  C6    N2   C1   C4   180.00   0.0  0
 6OW  CONST_04  C5    N2   C1   C4     0.00   0.0  0
 6OW  CONST_05  N2    C5   N9   C4     0.00   0.0  0
 6OW  CONST_06  C11   C5   N9   C4   180.00   0.0  0
 6OW  CONST_07  C3    C1   N2   C5   180.00   0.0  0
 6OW  CONST_08  C12   C6   N2   C5     0.00   0.0  0
 6OW  CONST_09  C1    C4   N9   C5     0.00   0.0  0
 6OW  CONST_10  C12   C15  C11  C5     0.00   0.0  0
 6OW  CONST_11  C3    C1   N2   C6     0.00   0.0  0
 6OW  CONST_12  N9    C5   N2   C6   180.00   0.0  0
 6OW  CONST_13  C11   C5   N2   C6     0.00   0.0  0
 6OW  CONST_14  C11   C15  C12  C6     0.00   0.0  0
 6OW  CONST_15  N8    N14  C13  C7     0.00   0.0  0
 6OW  CONST_16  N14   N8   C3   C7     0.00   0.0  0
 6OW  CONST_18  C3    N8   N14  C13    0.00   0.0  0
 6OW  CONST_19  N8    C3   C7   C13    0.00   0.0  0
 6OW  CONST_20  C1    C3   C7   C13  180.00   0.0  0
 6OW  CONST_21  N2    C6   C12  C15    0.00   0.0  0
 6OW  CONST_22  N2    C5   C11  C15    0.00   0.0  0
 6OW  CONST_23  N9    C5   C11  C15  180.00   0.0  0
 6OW  CONST_24  N14   N8   C3   C1   180.00   0.0  0
 6OW  CONST_25  C12   C6   N2   C1   180.00   0.0  0
 6OW  CONST_26  N9    C5   N2   C1     0.00   0.0  0
 6OW  CONST_27  C11   C5   N2   C1   180.00   0.0  0
 6OW  CONST_29  N9    C4   C1   N2     0.00   0.0  0
 6OW  CONST_30  N14   C13  C7   C3     0.00   0.0  0
 6OW  CONST_31  N9    C4   C1   C3   180.00   0.0  0
 6OW  CONST_32  C10   C4   N9   C5   180.00   0.0  0
 6OW  CONST_33  C16   C15  C11  C5   180.00   0.0  0
 6OW  CONST_34  C16   C15  C12  C6   180.00   0.0  0
 6OW  CONST_35  C3    C1   C4   C10    0.00   0.0  0
 6OW  CONST_36  N2    C1   C4   C10  180.00   0.0  0
 6OW  CONST_37  H61   C6   N2   C5   180.00   0.0  0
 6OW  CONST_38  H1    N8   C3   C7   180.00   0.0  0
 6OW  CONST_39  H71   C7   C3   C1     0.00   0.0  0
 6OW  CONST_40  H121  C12  C6   N2   180.00   0.0  0
 6OW  CONST_41  H111  C11  C5   N2   180.00   0.0  0
 6OW  CONST_42  H131  C13  C7   C3   180.00   0.0  0
 6OW  Var_01    H101  C10  C4   C1   -91.99  30.0  2
 6OW  Var_02    H161  C16  C15  C11  114.63  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
 6OW  plan-1  C7    0.020
 6OW  plan-1  C13   0.020
 6OW  plan-1  C1    0.020
 6OW  plan-1  C3    0.020
 6OW  plan-1  N8    0.020
 6OW  plan-1  N14   0.020
 6OW  plan-1  H131  0.020
 6OW  plan-1  H1    0.020
 6OW  plan-1  H71   0.020
 6OW  plan-2  C4    0.020
 6OW  plan-2  C5    0.020
 6OW  plan-2  C6    0.020
 6OW  plan-2  C10   0.020
 6OW  plan-2  C15   0.020
 6OW  plan-2  C1    0.020
 6OW  plan-2  N2    0.020
 6OW  plan-2  C3    0.020
 6OW  plan-2  N9    0.020
 6OW  plan-2  C11   0.020
 6OW  plan-2  C12   0.020
 6OW  plan-2  C16   0.020
 6OW  plan-2  H61   0.020
 6OW  plan-2  H111  0.020
 6OW  plan-2  H121  0.020

