# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:08:30 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(NC(=O)c2cc(C)on2)cn1
#
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
 UUM  UUM  5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide  ligand  25  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UUM
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
 UUM  N1   N  NH1   0  -0.769  -17.3961  17.1176  25.4943
 UUM  N3   N  NR5   0  -0.272  -18.8801  14.3256  27.1004
 UUM  C4   C  C     0   0.490  -16.3662  17.7139  26.1151
 UUM  C5   C  CR5   0   0.074  -18.0909  16.0102  25.9682
 UUM  C6   C  CR15  0  -0.085  -19.1355  15.3644  25.2860
 UUM  C8   C  CR15  0   0.046  -17.9540  15.3045  27.1471
 UUM  N    N  N     0  -0.212  -16.2433  19.2805  24.2462
 UUM  O    O  O     0  -0.290  -15.5036  20.3572  23.9052
 UUM  C1   C  CR5   0   0.343  -14.5997  20.6187  24.8613
 UUM  C2   C  CR15  0  -0.377  -14.7351  19.7050  25.8531
 UUM  C3   C  CR5   0   0.017  -15.7939  18.8859  25.4029
 UUM  N2   N  N     0  -0.317  -19.5996  14.3489  25.9907
 UUM  O1   O  O     0  -0.291  -15.8953  17.3585  27.1856
 UUM  H1   H  HNH1  0   0.411  -17.6946  17.4939  24.6058
 UUM  H2   H  HCR5  0   0.267  -19.5491  15.6076  24.3183
 UUM  H3   H  HCH3  0   0.258  -20.1270  13.5354  28.5830
 UUM  H4   H  HCH3  0   0.267  -19.1513  12.3473  27.6971
 UUM  H5   H  HCH3  0   0.271  -18.3889  13.4086  28.8890
 UUM  H6   H  HCR5  0   0.326  -17.2916  15.4200  27.9856
 UUM  H7   H  HCH3  0   0.255  -13.1172  21.6702  23.7463
 UUM  H8   H  HCH3  0   0.263  -14.2573  22.7067  24.6023
 UUM  H9   H  HCH3  0   0.313  -13.0065  21.8438  25.5003
 UUM  H10  H  HCR5  0   0.288  -14.1701  19.6301  26.7658
 UUM  C7   C  CH3   0  -0.549  -19.1576  13.3473  28.1246
 UUM  C    C  CH3   0  -0.729  -13.6972  21.7731  24.6638

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
 UUM  C   C1   single    1.479  0.020  1.479
 UUM  C1  C2   aromatic  1.355  0.020  1.355
 UUM  C1  O    aromatic  1.342  0.020  1.342
 UUM  C6  N2   aromatic  1.320  0.020  1.320
 UUM  C6  C5   aromatic  1.405  0.020  1.405
 UUM  C2  C3   aromatic  1.412  0.020  1.412
 UUM  O   N    aromatic  1.350  0.020  1.350
 UUM  N2  N3   aromatic  1.323  0.020  1.323
 UUM  N1  C5   single    1.391  0.020  1.391
 UUM  N1  C4   single    1.342  0.020  1.342
 UUM  C5  C8   aromatic  1.381  0.020  1.381
 UUM  C3  N    aromatic  1.302  0.020  1.302
 UUM  C3  C4   single    1.486  0.020  1.486
 UUM  C4  O1   double    1.222  0.020  1.222
 UUM  N3  C8   aromatic  1.348  0.020  1.348
 UUM  N3  C7   single    1.443  0.020  1.443
 UUM  N1  H1   single    0.860  0.020  1.020
 UUM  C6  H2   single    0.930  0.020  1.080
 UUM  C7  H3   single    0.970  0.020  1.090
 UUM  C7  H4   single    0.970  0.020  1.090
 UUM  C7  H5   single    0.970  0.020  1.090
 UUM  C8  H6   single    0.930  0.020  1.080
 UUM  C   H7   single    0.970  0.020  1.090
 UUM  C   H8   single    0.970  0.020  1.090
 UUM  C   H9   single    0.970  0.020  1.090
 UUM  C2  H10  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
 UUM  H1   N1  C5  116.67  3.000
 UUM  H1   N1  C4  117.91  3.000
 UUM  C5   N1  C4  125.42  3.000
 UUM  N2   N3  C8  112.95  3.000
 UUM  C8   N3  C7  126.84  3.000
 UUM  N2   N3  C7  120.18  3.000
 UUM  O1   C4  C3  120.05  3.000
 UUM  O1   C4  N1  124.85  3.000
 UUM  C3   C4  N1  115.10  3.000
 UUM  C8   C5  C6  104.68  3.000
 UUM  C8   C5  N1  130.42  3.000
 UUM  C6   C5  N1  124.90  3.000
 UUM  H2   C6  N2  121.12  3.000
 UUM  H2   C6  C5  128.04  3.000
 UUM  N2   C6  C5  110.84  3.000
 UUM  H6   C8  C5  132.24  3.000
 UUM  H6   C8  N3  121.89  3.000
 UUM  C5   C8  N3  105.86  3.000
 UUM  C3   N   O   106.08  3.000
 UUM  C1   O   N   110.16  3.000
 UUM  C2   C1  O   108.83  3.000
 UUM  O    C1  C   117.92  3.000
 UUM  C2   C1  C   133.24  3.000
 UUM  H10  C2  C3  128.59  3.000
 UUM  H10  C2  C1  127.96  3.000
 UUM  C3   C2  C1  103.45  3.000
 UUM  C2   C3  N   111.48  3.000
 UUM  N    C3  C4  122.13  3.000
 UUM  C2   C3  C4  126.39  3.000
 UUM  C6   N2  N3  105.68  3.000
 UUM  H5   C7  H4  108.94  3.000
 UUM  H5   C7  H3  108.91  3.000
 UUM  H4   C7  H3  109.24  3.000
 UUM  H5   C7  N3  108.97  3.000
 UUM  H4   C7  N3  110.07  3.000
 UUM  H3   C7  N3  110.67  3.000
 UUM  H9   C   H8  108.30  3.000
 UUM  H9   C   H7  108.40  3.000
 UUM  H8   C   H7  107.85  3.000
 UUM  H9   C   C1  109.63  3.000
 UUM  H8   C   C1  111.25  3.000
 UUM  H7   C   C1  111.31  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
 UUM  CONST_01  C5   C6  N2  N3    0.00   0.0  0
 UUM  CONST_02  C6   C5  C8  N3    0.00   0.0  0
 UUM  CONST_03  N2   N3  C8  C5    0.00   0.0  0
 UUM  CONST_04  C8   N3  N2  C6    0.00   0.0  0
 UUM  CONST_05  N2   C6  C5  C8    0.00   0.0  0
 UUM  CONST_06  C2   C1  O   N     0.00   0.0  0
 UUM  CONST_07  C1   C2  C3  N     0.00   0.0  0
 UUM  CONST_08  C3   C2  C1  O     0.00   0.0  0
 UUM  CONST_09  C2   C3  N   O     0.00   0.0  0
 UUM  CONST_10  C3   N   O   C1    0.00   0.0  0
 UUM  CONST_11  N2   C6  C5  N1  180.00   0.0  0
 UUM  CONST_12  N3   C8  C5  N1  180.00   0.0  0
 UUM  CONST_13  C1   C2  C3  C4  180.00   0.0  0
 UUM  CONST_14  O    N   C3  C4  180.00   0.0  0
 UUM  CONST_15  C7   N3  C8  C5  180.00   0.0  0
 UUM  CONST_16  C7   N3  N2  C6  180.00   0.0  0
 UUM  CONST_17  C    C1  O   N   180.00   0.0  0
 UUM  CONST_18  C3   C2  C1  C   180.00   0.0  0
 UUM  CONST_19  H2   C6  N2  N3  180.00   0.0  0
 UUM  CONST_20  H6   C8  C5  C6  180.00   0.0  0
 UUM  CONST_21  H10  C2  C3  N   180.00   0.0  0
 UUM  CONST_22  C3   C4  N1  C5  180.00   0.0  0
 UUM  CONST_23  C6   C5  N1  C4  180.00   0.0  0
 UUM  CONST_24  C8   C5  N1  C4    0.00   0.0  0
 UUM  CONST_25  H1   N1  C5  C6    0.00   0.0  0
 UUM  CONST_26  O1   C4  N1  C5    0.00   0.0  0
 UUM  Var_01    C2   C3  C4  N1  178.28  30.0  2
 UUM  Var_02    H3   C7  N3  C8  110.31  30.0  2
 UUM  Var_03    H7   C   C1  O   -58.51  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
 UUM  plan-1  N1   0.020
 UUM  plan-1  N3   0.020
 UUM  plan-1  C5   0.020
 UUM  plan-1  C6   0.020
 UUM  plan-1  C8   0.020
 UUM  plan-1  N2   0.020
 UUM  plan-1  H2   0.020
 UUM  plan-1  H6   0.020
 UUM  plan-1  C7   0.020
 UUM  plan-2  C4   0.020
 UUM  plan-2  N    0.020
 UUM  plan-2  O    0.020
 UUM  plan-2  C1   0.020
 UUM  plan-2  C2   0.020
 UUM  plan-2  C3   0.020
 UUM  plan-2  H10  0.020
 UUM  plan-2  C    0.020
 UUM  plan-3  N1   0.020
 UUM  plan-3  C4   0.020
 UUM  plan-3  C5   0.020
 UUM  plan-3  C3   0.020
 UUM  plan-3  O1   0.020
 UUM  plan-3  H1   0.020

