# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:00:30 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NC1CC1)c2ccc3OCOc3c2
#
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
 UXA  UXA  N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide  ligand  26  15  .  2022-07-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UXA
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
 UXA  C4   C  CR6   0  -0.054  -21.7410  12.8134  26.5707
 UXA  C5   C  CR16  0  -0.285  -22.7746  12.1869  25.8848
 UXA  C6   C  CR16  0  -0.331  -24.0625  12.0921  26.4175
 UXA  C7   C  CR56  0   0.308  -24.2598  12.6354  27.6633
 UXA  C8   C  CH2   0   0.073  -25.0685  13.3304  29.6206
 UXA  C10  C  CR16  0  -0.392  -21.9641  13.3546  27.8508
 UXA  N    N  NH1   0  -0.659  -19.5799  13.8585  26.3094
 UXA  C    C  C     0   0.536  -20.4028  12.8707  25.9100
 UXA  O    O  O     0  -0.488  -20.0809  12.0657  25.0468
 UXA  C1   C  CH1   0  -0.077  -18.2685  14.0142  25.7708
 UXA  C2   C  CH2   0  -0.482  -18.1003  14.6034  24.4042
 UXA  C3   C  CH2   0  -0.519  -17.7442  15.4039  25.6199
 UXA  C9   C  CR56  0   0.322  -23.2303  13.2481  28.3619
 UXA  O1   O  O     0  -0.480  -25.3877  12.6674  28.4009
 UXA  O2   O  O     0  -0.485  -23.6896  13.6726  29.5611
 UXA  H1   H  HCR6  0   0.263  -22.5829  11.7654  24.9079
 UXA  H2   H  HCR6  0   0.279  -24.8618  11.6102  25.8716
 UXA  H3   H  HCH2  0   0.243  -25.6724  14.2354  29.7174
 UXA  H4   H  HCR6  0   0.275  -21.1774  13.8124  28.4364
 UXA  H5   H  HNH1  0   0.409  -19.9013  14.5470  26.9693
 UXA  H6   H  HCH1  0   0.269  -17.5601  13.2467  26.0661
 UXA  H7   H  HCH2  0   0.255  -18.9997  14.8788  23.8686
 UXA  H8   H  HCH2  0   0.255  -17.3026  14.2167  23.7835
 UXA  H9   H  HCH2  0   0.261  -16.7000  15.5747  25.8446
 UXA  H10  H  HCH2  0   0.259  -18.3998  16.2220  25.8930
 UXA  H12  H  HCH2  0   0.243  -25.2491  12.6583  30.4621

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
 UXA  C2   C3   single    1.498  0.020  1.498
 UXA  C2   C1   single    1.498  0.020  1.498
 UXA  O    C    double    1.223  0.020  1.223
 UXA  C3   C1   single    1.493  0.020  1.493
 UXA  C1   N    single    1.426  0.020  1.426
 UXA  C5   C6   aromatic  1.397  0.020  1.397
 UXA  C5   C4   aromatic  1.390  0.020  1.390
 UXA  C    N    single    1.346  0.020  1.346
 UXA  C    C4   single    1.494  0.020  1.494
 UXA  C6   C7   aromatic  1.373  0.020  1.373
 UXA  C4   C10  aromatic  1.408  0.020  1.408
 UXA  C7   C9   aromatic  1.387  0.020  1.387
 UXA  C7   O1   single    1.348  0.020  1.348
 UXA  C10  C9   aromatic  1.370  0.020  1.370
 UXA  C9   O2   single    1.352  0.020  1.352
 UXA  O1   C8   single    1.424  0.020  1.424
 UXA  O2   C8   single    1.422  0.020  1.422
 UXA  C5   H1   single    0.930  0.020  1.080
 UXA  C6   H2   single    0.930  0.020  1.080
 UXA  C8   H3   single    0.970  0.020  1.090
 UXA  C10  H4   single    0.930  0.020  1.080
 UXA  N    H5   single    0.860  0.020  1.020
 UXA  C1   H6   single    0.970  0.020  1.090
 UXA  C2   H7   single    0.970  0.020  1.090
 UXA  C2   H8   single    0.970  0.020  1.090
 UXA  C3   H9   single    0.970  0.020  1.090
 UXA  C3   H10  single    0.970  0.020  1.090
 UXA  C8   H12  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
 UXA  C    C4   C10  121.98  3.000
 UXA  C10  C4   C5   120.28  3.000
 UXA  C    C4   C5   117.73  3.000
 UXA  H1   C5   C6   118.79  3.000
 UXA  H1   C5   C4   119.33  3.000
 UXA  C6   C5   C4   121.88  3.000
 UXA  H2   C6   C7   121.88  3.000
 UXA  H2   C6   C5   121.28  3.000
 UXA  C7   C6   C5   116.84  3.000
 UXA  O1   C7   C9   109.57  3.000
 UXA  O1   C7   C6   128.75  3.000
 UXA  C9   C7   C6   121.67  3.000
 UXA  H12  C8   H3   110.50  3.000
 UXA  H12  C8   O2   109.92  3.000
 UXA  H3   C8   O2   109.90  3.000
 UXA  H12  C8   O1   109.65  3.000
 UXA  H3   C8   O1   109.74  3.000
 UXA  O2   C8   O1   107.07  3.000
 UXA  H4   C10  C9   120.19  3.000
 UXA  H4   C10  C4   122.65  3.000
 UXA  C9   C10  C4   117.13  3.000
 UXA  H5   N    C1   117.81  3.000
 UXA  H5   N    C    120.08  3.000
 UXA  C1   N    C    122.01  3.000
 UXA  O    C    N    122.09  3.000
 UXA  N    C    C4   116.40  3.000
 UXA  O    C    C4   121.51  3.000
 UXA  H6   C1   C3   117.16  3.000
 UXA  H6   C1   C2   116.95  3.000
 UXA  C3   C1   C2    60.14  3.000
 UXA  H6   C1   N    114.85  3.000
 UXA  C3   C1   N    117.56  3.000
 UXA  C2   C1   N    119.40  3.000
 UXA  H8   C2   H7   114.81  3.000
 UXA  H8   C2   C3   118.76  3.000
 UXA  H7   C2   C3   117.58  3.000
 UXA  H8   C2   C1   117.75  3.000
 UXA  H7   C2   C1   117.28  3.000
 UXA  C3   C2   C1    59.77  3.000
 UXA  H10  C3   H9   114.36  3.000
 UXA  H10  C3   C2   117.66  3.000
 UXA  H9   C3   C2   118.83  3.000
 UXA  H10  C3   C1   117.71  3.000
 UXA  H9   C3   C1   117.71  3.000
 UXA  C2   C3   C1    60.09  3.000
 UXA  O2   C9   C10  128.35  3.000
 UXA  O2   C9   C7   109.47  3.000
 UXA  C10  C9   C7   122.18  3.000
 UXA  C8   O1   C7   106.98  3.000
 UXA  C9   O2   C8   106.91  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
 UXA  CONST_01  C7   C6   C5   C4    0.00   0.0  0
 UXA  CONST_02  C7   C9   C10  C4    0.00   0.0  0
 UXA  CONST_03  C9   C7   C6   C5    0.00   0.0  0
 UXA  CONST_04  C9   C10  C4   C5    0.00   0.0  0
 UXA  CONST_05  C10  C4   C5   C6    0.00   0.0  0
 UXA  CONST_06  C10  C9   C7   C6    0.00   0.0  0
 UXA  CONST_07  C    C4   C5   C6  180.00   0.0  0
 UXA  CONST_08  C9   C10  C4   C   180.00   0.0  0
 UXA  CONST_09  H2   C6   C5   C4  180.00   0.0  0
 UXA  CONST_10  H4   C10  C4   C5  180.00   0.0  0
 UXA  CONST_11  H1   C5   C6   C7  180.00   0.0  0
 UXA  CONST_12  C1   N    C    C4  180.00   0.0  0
 UXA  CONST_13  C1   N    C    O     0.00   0.0  0
 UXA  CONST_14  H5   N    C    C4    0.00   0.0  0
 UXA  Var_01    O2   C8   O1   C7   -0.55  30.0  1
 UXA  Var_02    C9   C7   O1   C8    0.14  30.0  1
 UXA  Var_03    C10  C9   O2   C8  179.96  30.0  1
 UXA  Var_04    O1   C8   O2   C9    0.76  30.0  1
 UXA  Var_05    C3   C2   C1   N   106.79  30.0  1
 UXA  Var_06    H9   C3   C2   C1  107.20  30.0  1
 UXA  Var_07    O    C    C4   C5  -23.43  30.0  2
 UXA  Var_08    C2   C1   N    C    76.41  30.0  1

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
 UXA  chir_01  C1  C2  C3  N  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
 UXA  plan-1  C4   0.020
 UXA  plan-1  N    0.020
 UXA  plan-1  C    0.020
 UXA  plan-1  O    0.020
 UXA  plan-1  C1   0.020
 UXA  plan-1  H5   0.020
 UXA  plan-2  C4   0.020
 UXA  plan-2  C5   0.020
 UXA  plan-2  C6   0.020
 UXA  plan-2  C7   0.020
 UXA  plan-2  C10  0.020
 UXA  plan-2  C    0.020
 UXA  plan-2  C9   0.020
 UXA  plan-2  O1   0.020
 UXA  plan-2  O2   0.020
 UXA  plan-2  H1   0.020
 UXA  plan-2  H2   0.020
 UXA  plan-2  H4   0.020

