# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 10:00:22 2020
#   Inital geometry file: a 15 line input string
#   Ligand name: $l^{3}-carbane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [CH3]
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 74C  74C  '$l^{3}-carbane           '  ligand  4  1  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_74C
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
 74C  C   C  C  0  -0.709  -26.7125  -6.2127  -0.7214
 74C  H2  H  H  0   0.236  -25.6359  -6.2337  -0.6716
 74C  H3  H  H  0   0.236  -27.2943  -6.2323   0.1859
 74C  H4  H  H  0   0.236  -27.2067  -6.1696  -1.6782

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
 74C  C  H2  single  0.930  0.020  1.080
 74C  C  H3  single  0.930  0.020  1.080
 74C  C  H4  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
 74C  H4  C  H3  120.03  3.000
 74C  H4  C  H2  119.98  3.000
 74C  H3  C  H2  119.99  3.000

