# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:54:15 2021
#   Inital geometry file: a 42 line input string
#   Ligand name: 3,4-dimethyl-1,2-oxazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1noc(N)c1C
#
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
 XLV  XLV  3,4-dimethyl-1,2-oxazol-5-amine  ligand  16  8  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XLV
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
 XLV  N1  N  N     0  -0.223  -19.3291  12.2493  25.6713
 XLV  C4  C  CH3   0  -0.740  -19.0051  13.3347  27.8193
 XLV  C5  C  CR5   0   0.569  -21.4799  11.7173  25.7179
 XLV  C1  C  CH3   0  -0.734  -22.1540  12.6293  28.0330
 XLV  C2  C  CR5   0  -0.211  -21.2211  12.3367  26.9087
 XLV  C3  C  CR5   0   0.256  -19.8430  12.6466  26.8017
 XLV  O1  O  O     0  -0.364  -20.3731  11.6586  24.9805
 XLV  N2  N  NH2   0  -0.848  -22.6225  11.2377  25.1652
 XLV  H6  H  HCH3  0   0.257  -17.9817  13.4591  27.4706
 XLV  H4  H  HCH3  0   0.255  -19.4127  14.3186  28.0522
 XLV  H5  H  HCH3  0   0.255  -18.9827  12.7648  28.7491
 XLV  H2  H  HCH3  0   0.244  -22.6228  13.6114  27.9402
 XLV  H1  H  HCH3  0   0.239  -22.9568  11.8928  28.0941
 XLV  H3  H  HCH3  0   0.245  -21.6333  12.6099  28.9907
 XLV  H7  H  HNH2  0   0.400  -22.5208  10.4946  24.4906
 XLV  H8  H  HNH2  0   0.399  -23.3729  11.0655  25.8158

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
 XLV  C1  C2  single    1.490  0.020  1.490
 XLV  C2  C3  aromatic  1.417  0.020  1.417
 XLV  C3  C4  single    1.487  0.020  1.487
 XLV  C3  N1  aromatic  1.304  0.020  1.304
 XLV  N1  O1  aromatic  1.384  0.020  1.384
 XLV  O1  C5  aromatic  1.331  0.020  1.331
 XLV  C5  N2  single    1.357  0.020  1.357
 XLV  C2  C5  aromatic  1.367  0.020  1.367
 XLV  C4  H6  single    0.970  0.020  1.090
 XLV  C4  H4  single    0.970  0.020  1.090
 XLV  C4  H5  single    0.970  0.020  1.090
 XLV  C1  H2  single    0.970  0.020  1.090
 XLV  C1  H1  single    0.970  0.020  1.090
 XLV  C1  H3  single    0.970  0.020  1.090
 XLV  N2  H7  single    0.890  0.020  1.040
 XLV  N2  H8  single    0.890  0.020  1.040

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
 XLV  O1  N1  C3  105.39  3.000
 XLV  H5  C4  H4  107.28  3.000
 XLV  H5  C4  H6  108.27  3.000
 XLV  H4  C4  H6  108.48  3.000
 XLV  H5  C4  C3  110.69  3.000
 XLV  H4  C4  C3  110.68  3.000
 XLV  H6  C4  C3  111.32  3.000
 XLV  N2  C5  O1  117.32  3.000
 XLV  N2  C5  C2  132.41  3.000
 XLV  O1  C5  C2  110.19  3.000
 XLV  H3  C1  H1  106.87  3.000
 XLV  H3  C1  H2  107.20  3.000
 XLV  H1  C1  H2  107.21  3.000
 XLV  H3  C1  C2  111.12  3.000
 XLV  H1  C1  C2  111.73  3.000
 XLV  H2  C1  C2  112.41  3.000
 XLV  C3  C2  C1  128.55  3.000
 XLV  C3  C2  C5  102.56  3.000
 XLV  C1  C2  C5  128.89  3.000
 XLV  C2  C3  C4  126.71  3.000
 XLV  C4  C3  N1  120.81  3.000
 XLV  C2  C3  N1  112.48  3.000
 XLV  C5  O1  N1  109.38  3.000
 XLV  H8  N2  H7  112.39  3.000
 XLV  H8  N2  C5  115.11  3.000
 XLV  H7  N2  C5  116.60  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
 XLV  CONST_01  C5  C2  C3  N1    0.00   0.0  0
 XLV  CONST_02  C2  C5  O1  N1    0.00   0.0  0
 XLV  CONST_03  C3  N1  O1  C5    0.00   0.0  0
 XLV  CONST_04  O1  N1  C3  C2    0.00   0.0  0
 XLV  CONST_05  O1  C5  C2  C3    0.00   0.0  0
 XLV  CONST_06  C1  C2  C3  N1  180.00   0.0  0
 XLV  CONST_07  N2  C5  O1  N1  180.00   0.0  0
 XLV  CONST_08  C5  C2  C3  C4  180.00   0.0  0
 XLV  CONST_09  O1  N1  C3  C4  180.00   0.0  0
 XLV  CONST_10  O1  C5  C2  C1  180.00   0.0  0
 XLV  CONST_11  N2  C5  C2  C3  180.00   0.0  0
 XLV  Var_01    H6  C4  C3  N1    1.36  30.0  2
 XLV  Var_02    H2  C1  C2  C5  -91.01  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
 XLV  plan-1  N1  0.020
 XLV  plan-1  C4  0.020
 XLV  plan-1  C5  0.020
 XLV  plan-1  C1  0.020
 XLV  plan-1  C2  0.020
 XLV  plan-1  C3  0.020
 XLV  plan-1  O1  0.020
 XLV  plan-1  N2  0.020
 XLV  plan-2  C5  0.020
 XLV  plan-2  N2  0.020
 XLV  plan-2  H7  0.020
 XLV  plan-2  H8  0.020

