# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 19:18:21 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(N)=O
#
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
 BMD  BMD  'butanamide               '  ligand  15  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BMD
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
 BMD  C3   C  CH3   0  -0.664  -0.3053  -0.0048   2.7759
 BMD  C2   C  CH2   0  -0.419   0.4166  -0.0231   1.4352
 BMD  C1   C  CH2   0  -0.570  -0.5668  -0.0540   0.2762
 BMD  CA   C  C     0   0.520   0.0811  -0.0794  -1.0936
 BMD  OA   O  O     0  -0.496   1.2872  -0.1998  -1.2557
 BMD  NA   N  NH2   0  -0.804  -0.7784   0.0361  -2.1200
 BMD  H33  H  HCH3  0   0.218  -0.9345  -0.8887   2.8986
 BMD  H32  H  HCH3  0   0.231   0.4001   0.0171   3.6068
 BMD  H31  H  HCH3  0   0.218  -0.9502   0.8716   2.8668
 BMD  H22  H  HCH2  0   0.223   1.0590   0.8565   1.3528
 BMD  H21  H  HCH2  0   0.223   1.0763  -0.8917   1.3848
 BMD  H12  H  HCH2  0   0.264  -1.2149  -0.9333   0.3604
 BMD  H11  H  HCH2  0   0.258  -1.2395   0.8077   0.3319
 BMD  HN1  H  HNH2  0   0.396  -0.4504  -0.0044  -3.0709
 BMD  HN2  H  HNH2  0   0.404  -1.7701   0.1126  -1.9753

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
 BMD  C3  C2   single  1.523  0.020  1.523
 BMD  C3  H33  single  0.970  0.020  1.090
 BMD  C3  H32  single  0.970  0.020  1.090
 BMD  C3  H31  single  0.970  0.020  1.090
 BMD  C2  C1   single  1.520  0.020  1.520
 BMD  C2  H22  single  0.970  0.020  1.090
 BMD  C2  H21  single  0.970  0.020  1.090
 BMD  C1  CA   single  1.515  0.020  1.515
 BMD  C1  H12  single  0.970  0.020  1.090
 BMD  C1  H11  single  0.970  0.020  1.090
 BMD  CA  OA   double  1.223  0.020  1.223
 BMD  CA  NA   single  1.344  0.020  1.344
 BMD  NA  HN1  single  0.860  0.020  1.020
 BMD  NA  HN2  single  0.860  0.020  1.020

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
 BMD  H31  C3  H32  107.62  3.000
 BMD  H31  C3  H33  107.46  3.000
 BMD  H32  C3  H33  107.67  3.000
 BMD  H31  C3  C2   111.28  3.000
 BMD  H32  C3  C2   111.38  3.000
 BMD  H33  C3  C2   111.25  3.000
 BMD  H21  C2  H22  106.37  3.000
 BMD  H21  C2  C1   109.85  3.000
 BMD  H22  C2  C1   109.83  3.000
 BMD  H21  C2  C3   109.67  3.000
 BMD  H22  C2  C3   109.60  3.000
 BMD  C1   C2  C3   111.40  3.000
 BMD  H11  C1  H12  105.33  3.000
 BMD  H11  C1  CA   108.78  3.000
 BMD  H12  C1  CA   108.00  3.000
 BMD  H11  C1  C2   110.04  3.000
 BMD  H12  C1  C2   109.89  3.000
 BMD  CA   C1  C2   114.38  3.000
 BMD  NA   CA  OA   122.55  3.000
 BMD  NA   CA  C1   114.55  3.000
 BMD  OA   CA  C1   122.90  3.000
 BMD  HN2  NA  HN1  117.43  3.000
 BMD  HN2  NA  CA   121.84  3.000
 BMD  HN1  NA  CA   120.64  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
 BMD  CONST_01  HN1  NA  CA  C1   180.00   0.0  0
 BMD  CONST_02  HN2  NA  CA  C1     0.00   0.0  0
 BMD  Var_01    CA   C1  C2  C3  -179.76  30.0  3
 BMD  Var_02    OA   CA  C1  C2     6.95  30.0  3
 BMD  Var_03    H33  C3  C2  C1    59.86  30.0  3

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
 BMD  plan-1  C1   0.020
 BMD  plan-1  CA   0.020
 BMD  plan-1  OA   0.020
 BMD  plan-1  NA   0.020
 BMD  plan-1  HN1  0.020
 BMD  plan-1  HN2  0.020

