# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 23:12:26 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: 1-aminocyclopropane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)C1(N)CC1
#
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
 XK7  XK7  1-aminocyclopropane-1-carboxamide  ligand  15  7  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XK7
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
 XK7  N01   N  NH2   0  -0.805  -13.3116  2.9224  14.1957
 XK7  C02   C  C     0   0.518  -14.0070  3.0390  13.0591
 XK7  O03   O  O     0  -0.501  -13.7125  3.8177  12.1592
 XK7  C04   C  CT    0   0.005  -15.1985  2.1223  12.9681
 XK7  N05   N  NH2   0  -0.829  -15.4144  1.2777  14.1070
 XK7  C06   C  CH2   0  -0.469  -16.3788  2.6678  12.2036
 XK7  C07   C  CH2   0  -0.468  -15.5260  1.6201  11.5830
 XK7  H011  H  HNH2  0   0.392  -12.5002  3.4920  14.3660
 XK7  H012  H  HNH2  0   0.401  -13.6206  2.2655  14.8937
 XK7  H052  H  HNH2  0   0.362  -16.3181  1.4351  14.5288
 XK7  H051  H  HNH2  0   0.361  -15.3474  0.2982  13.8702
 XK7  H061  H  HCH2  0   0.261  -17.3563  2.3806  12.5709
 XK7  H062  H  HCH2  0   0.257  -16.3176  3.6777  11.8207
 XK7  H071  H  HCH2  0   0.261  -15.9161  0.6116  11.5237
 XK7  H072  H  HCH2  0   0.256  -14.8709  1.9026  10.7696

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
 XK7  C02  N01   single  1.338  0.020  1.338
 XK7  O03  C02   double  1.226  0.020  1.226
 XK7  C04  C02   single  1.506  0.020  1.506
 XK7  N05  C04   single  1.434  0.020  1.434
 XK7  C06  C04   single  1.508  0.020  1.508
 XK7  C07  C06   single  1.487  0.020  1.487
 XK7  C04  C07   single  1.509  0.020  1.509
 XK7  N01  H011  single  0.860  0.020  1.020
 XK7  N01  H012  single  0.860  0.020  1.020
 XK7  N05  H052  single  0.890  0.020  1.040
 XK7  N05  H051  single  0.890  0.020  1.040
 XK7  C06  H061  single  0.970  0.020  1.090
 XK7  C06  H062  single  0.970  0.020  1.090
 XK7  C07  H071  single  0.970  0.020  1.090
 XK7  C07  H072  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
 XK7  H012  N01  H011  119.97  3.000
 XK7  H012  N01  C02   119.10  3.000
 XK7  H011  N01  C02   120.92  3.000
 XK7  C04   C02  O03   122.16  3.000
 XK7  C04   C02  N01   114.18  3.000
 XK7  O03   C02  N01   123.66  3.000
 XK7  C07   C04  C06    59.03  3.000
 XK7  C07   C04  N05   120.01  3.000
 XK7  C06   C04  N05   119.84  3.000
 XK7  C07   C04  C02   115.44  3.000
 XK7  C06   C04  C02   115.44  3.000
 XK7  N05   C04  C02   115.44  3.000
 XK7  H051  N05  H052  107.97  3.000
 XK7  H051  N05  C04   112.02  3.000
 XK7  H052  N05  C04   112.01  3.000
 XK7  H062  C06  H061  114.75  3.000
 XK7  H062  C06  C07   118.53  3.000
 XK7  H061  C06  C07   118.19  3.000
 XK7  H062  C06  C04   118.22  3.000
 XK7  H061  C06  C04   116.01  3.000
 XK7  C07   C06  C04    60.52  3.000
 XK7  H072  C07  H071  114.85  3.000
 XK7  H072  C07  C06   118.50  3.000
 XK7  H071  C07  C06   118.19  3.000
 XK7  H072  C07  C04   118.15  3.000
 XK7  H071  C07  C04   115.99  3.000
 XK7  C06   C07  C04    60.45  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
 XK7  CONST_01  H011  N01  C02  C04  180.00   0.0  0
 XK7  CONST_02  H012  N01  C02  C04    0.00   0.0  0
 XK7  Var_01    C07   C06  C04  C02  105.63  30.0  1
 XK7  Var_02    H071  C07  C06  C04  105.53  30.0  1
 XK7  Var_03    C06   C04  C02  N01  147.28  30.0  2
 XK7  Var_04    H052  N05  C04  C06  -24.55  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 XK7  chir_01  C04  N05  C06  C07  both

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
 XK7  plan-1  N01   0.020
 XK7  plan-1  C02   0.020
 XK7  plan-1  O03   0.020
 XK7  plan-1  C04   0.020
 XK7  plan-1  H011  0.020
 XK7  plan-1  H012  0.020

