# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 22:09:32 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: N-propan-2-ylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(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
 XH1  XH1  'N-propan-2-ylurea        '  ligand  17  7  .  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_XH1
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
 XH1  C01   C  CH3   0  -0.662  -8.8437  41.9118  -24.6523
 XH1  C02   C  CH1   0  -0.080  -7.7725  40.8467  -24.4658
 XH1  C03   C  CH3   0  -0.645  -8.3132  39.6382  -23.7073
 XH1  N04   N  NH1   0  -0.646  -7.2373  40.4751  -25.7629
 XH1  C05   C  C     0   0.659  -5.9788  39.9935  -25.9288
 XH1  N06   N  NH2   0  -0.843  -5.6825  39.5725  -27.1953
 XH1  O07   O  O     0  -0.538  -5.1403  39.9907  -25.0332
 XH1  H011  H  HCH3  0   0.235  -8.4426  42.7951  -25.1498
 XH1  H012  H  HCH3  0   0.222  -9.6768  41.5343  -25.2499
 XH1  H013  H  HCH3  0   0.233  -9.2452  42.2196  -23.6869
 XH1  H021  H  HCH1  0   0.236  -6.9529  41.2802  -23.8910
 XH1  H033  H  HCH3  0   0.230  -7.5369  38.8870  -23.5601
 XH1  H032  H  HCH3  0   0.223  -8.6849  39.9322  -22.7246
 XH1  H031  H  HCH3  0   0.217  -9.1373  39.1745  -24.2532
 XH1  H041  H  HNH1  0   0.384  -7.9087  40.3452  -26.5043
 XH1  H062  H  HNH2  0   0.388  -4.8412  39.0297  -27.2944
 XH1  H061  H  HNH2  0   0.388  -6.4203  39.3180  -27.8313

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
 XH1  C02  C01   single  1.522  0.020  1.522
 XH1  C03  C02   single  1.526  0.020  1.526
 XH1  N04  C02   single  1.452  0.020  1.452
 XH1  C05  N04   single  1.358  0.020  1.358
 XH1  N06  C05   single  1.367  0.020  1.367
 XH1  O07  C05   double  1.227  0.020  1.227
 XH1  C01  H011  single  0.970  0.020  1.090
 XH1  C01  H012  single  0.970  0.020  1.090
 XH1  C01  H013  single  0.970  0.020  1.090
 XH1  C02  H021  single  0.970  0.020  1.090
 XH1  C03  H033  single  0.970  0.020  1.090
 XH1  C03  H032  single  0.970  0.020  1.090
 XH1  C03  H031  single  0.970  0.020  1.090
 XH1  N04  H041  single  0.860  0.020  1.020
 XH1  N06  H062  single  0.890  0.020  1.040
 XH1  N06  H061  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
 XH1  H013  C01  H012  107.53  3.000
 XH1  H013  C01  H011  108.12  3.000
 XH1  H012  C01  H011  108.11  3.000
 XH1  H013  C01  C02   110.38  3.000
 XH1  H012  C01  C02   111.21  3.000
 XH1  H011  C01  C02   111.34  3.000
 XH1  H021  C02  N04   107.19  3.000
 XH1  H021  C02  C03   108.60  3.000
 XH1  N04   C02  C03   111.84  3.000
 XH1  H021  C02  C01   108.38  3.000
 XH1  N04   C02  C01   109.22  3.000
 XH1  C03   C02  C01   111.45  3.000
 XH1  H031  C03  H032  107.92  3.000
 XH1  H031  C03  H033  108.20  3.000
 XH1  H032  C03  H033  107.85  3.000
 XH1  H031  C03  C02   110.81  3.000
 XH1  H032  C03  C02   110.80  3.000
 XH1  H033  C03  C02   111.13  3.000
 XH1  H041  N04  C05   118.78  3.000
 XH1  H041  N04  C02   116.39  3.000
 XH1  C05   N04  C02   122.80  3.000
 XH1  O07   C05  N06   121.83  3.000
 XH1  O07   C05  N04   123.04  3.000
 XH1  N06   C05  N04   115.05  3.000
 XH1  H061  N06  H062  114.47  3.000
 XH1  H061  N06  C05   120.27  3.000
 XH1  H062  N06  C05   116.02  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
 XH1  CONST_01  O07   C05  N04  C02     0.00   0.0  0
 XH1  CONST_02  N06   C05  N04  C02   180.00   0.0  0
 XH1  CONST_03  H041  N04  C05  O07   180.00   0.0  0
 XH1  Var_01    C05   N04  C02  C01   153.02  30.0  2
 XH1  Var_02    H033  C03  C02  C01  -178.92  30.0  3
 XH1  Var_03    H011  C01  C02  C03   177.14  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
 XH1  plan-1  C02   0.020
 XH1  plan-1  N04   0.020
 XH1  plan-1  C05   0.020
 XH1  plan-1  N06   0.020
 XH1  plan-1  O07   0.020
 XH1  plan-1  H041  0.020
 XH1  plan-1  H062  0.020
 XH1  plan-1  H061  0.020

