# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 17:46:14 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(cc1N)c2cc(Br)c3OCOc3c2
#
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
 AVX  AVX  3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine  ligand  27  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AVX
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
 AVX  C1    C   CR16  0  -0.396  -0.3735   1.7002  -0.0292
 AVX  C2    C   CR6   0   0.043  -0.7858   0.3539  -0.0628
 AVX  C3    C   CR16  0  -0.337   0.1578  -0.6662  -0.1049
 AVX  C4    C   CR6   0  -0.218   1.5265  -0.3799  -0.1144
 AVX  C5    C   CR56  0   0.366   1.9177   0.9329  -0.0823
 AVX  C6    C   CR56  0   0.341   0.9721   1.9467  -0.0405
 AVX  O7    O   O     0  -0.484   1.6081   3.1393  -0.0068
 AVX  C8    C   CH2   0   0.073   3.0031   2.8718  -0.0755
 AVX  O9    O   O     0  -0.471   3.1585   1.4538  -0.0778
 AVX  C10   C   CR5   0   0.309  -2.2156   0.0322  -0.0526
 AVX  N11   N   N     0  -0.341  -3.1190   0.9955  -0.0669
 AVX  N12   N   NR5   0  -0.303  -4.3057   0.3734  -0.0591
 AVX  C13   C   CR5   0   0.572  -4.1797  -0.9688  -0.0188
 AVX  C14   C   CR15  0  -0.598  -2.8245  -1.2384  -0.0188
 AVX  BR15  BR  BR    0  -0.017   2.8141  -1.7430  -0.1669
 AVX  C16   C   CH3   0  -0.537  -5.5365   1.1221  -0.0671
 AVX  N17   N   NH2   0  -0.864  -5.2737  -1.8002  -0.0589
 AVX  H1    H   HCR6  0   0.274  -1.0951   2.5042   0.0060
 AVX  H3    H   HCR6  0   0.268  -0.1627  -1.6987  -0.1336
 AVX  H8    H   HCH2  0   0.245   3.4166   3.2872  -0.9972
 AVX  H8A   H   HCH2  0   0.248   3.5055   3.2933   0.7965
 AVX  H14   H   HCR5  0   0.262  -2.3643  -2.2125   0.0109
 AVX  H16   H   HCH3  0   0.257  -6.2193   0.7204  -0.8146
 AVX  H16A  H   HCH3  0   0.255  -6.0277   1.0998   0.9066
 AVX  H16B  H   HCH3  0   0.272  -5.3094   2.1533  -0.3189
 AVX  HN17  H   HNH2  0   0.390  -6.0414  -1.5306   0.5399
 AVX  HN1A  H   HNH2  0   0.391  -5.0384  -2.7677   0.0979

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
 AVX  C1   C2    aromatic  1.408  0.020  1.408
 AVX  C1   C6    aromatic  1.368  0.020  1.368
 AVX  C2   C3    aromatic  1.390  0.020  1.390
 AVX  C2   C10   single    1.466  0.020  1.466
 AVX  C3   C4    aromatic  1.398  0.020  1.398
 AVX  C4   C5    aromatic  1.370  0.020  1.370
 AVX  C4   BR15  single    1.876  0.020  1.876
 AVX  C5   C6    aromatic  1.387  0.020  1.387
 AVX  C5   O9    single    1.346  0.020  1.346
 AVX  C6   O7    single    1.352  0.020  1.352
 AVX  O7   C8    single    1.422  0.020  1.422
 AVX  C8   O9    single    1.427  0.020  1.427
 AVX  C10  N11   aromatic  1.321  0.020  1.321
 AVX  C10  C14   aromatic  1.409  0.020  1.409
 AVX  N11  N12   aromatic  1.340  0.020  1.340
 AVX  N12  C13   aromatic  1.349  0.020  1.349
 AVX  N12  C16   single    1.441  0.020  1.441
 AVX  C13  C14   aromatic  1.382  0.020  1.382
 AVX  C13  N17   single    1.375  0.020  1.375
 AVX  C1   H1    single    0.930  0.020  1.080
 AVX  C3   H3    single    0.930  0.020  1.080
 AVX  C8   H8    single    0.970  0.020  1.090
 AVX  C8   H8A   single    0.970  0.020  1.090
 AVX  C14  H14   single    0.930  0.020  1.080
 AVX  C16  H16   single    0.970  0.020  1.090
 AVX  C16  H16A  single    0.970  0.020  1.090
 AVX  C16  H16B  single    0.970  0.020  1.090
 AVX  N17  HN17  single    0.890  0.020  1.040
 AVX  N17  HN1A  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
 AVX  H1    C1   C6    121.52  3.000
 AVX  H1    C1   C2    121.09  3.000
 AVX  C6    C1   C2    117.39  3.000
 AVX  C10   C2   C3    120.09  3.000
 AVX  C10   C2   C1    119.69  3.000
 AVX  C3    C2   C1    120.22  3.000
 AVX  H3    C3   C4    119.03  3.000
 AVX  H3    C3   C2    120.01  3.000
 AVX  C4    C3   C2    120.95  3.000
 AVX  BR15  C4   C5    120.06  3.000
 AVX  BR15  C4   C3    121.55  3.000
 AVX  C5    C4   C3    118.38  3.000
 AVX  O9    C5   C6    110.22  3.000
 AVX  O9    C5   C4    129.36  3.000
 AVX  C6    C5   C4    120.43  3.000
 AVX  O7    C6   C5    108.96  3.000
 AVX  O7    C6   C1    128.42  3.000
 AVX  C5    C6   C1    122.62  3.000
 AVX  C8    O7   C6    107.12  3.000
 AVX  H8A   C8   H8    110.68  3.000
 AVX  H8A   C8   O9    109.58  3.000
 AVX  H8    C8   O9    109.60  3.000
 AVX  H8A   C8   O7    109.91  3.000
 AVX  H8    C8   O7    109.92  3.000
 AVX  O9    C8   O7    107.10  3.000
 AVX  C8    O9   C5    106.52  3.000
 AVX  C14   C10  N11   111.24  3.000
 AVX  C14   C10  C2    128.29  3.000
 AVX  N11   C10  C2    120.47  3.000
 AVX  N12   N11  C10   105.49  3.000
 AVX  C16   N12  C13   126.67  3.000
 AVX  C16   N12  N11   121.02  3.000
 AVX  C13   N12  N11   112.30  3.000
 AVX  N17   C13  C14   131.49  3.000
 AVX  N17   C13  N12   121.78  3.000
 AVX  C14   C13  N12   106.61  3.000
 AVX  H14   C14  C13   126.52  3.000
 AVX  H14   C14  C10   129.12  3.000
 AVX  C13   C14  C10   104.35  3.000
 AVX  H16B  C16  H16A  108.71  3.000
 AVX  H16B  C16  H16   108.80  3.000
 AVX  H16A  C16  H16   108.83  3.000
 AVX  H16B  C16  N12   108.43  3.000
 AVX  H16A  C16  N12   111.66  3.000
 AVX  H16   C16  N12   110.34  3.000
 AVX  HN1A  N17  HN17  109.96  3.000
 AVX  HN1A  N17  C13   112.97  3.000
 AVX  HN17  N17  C13   115.22  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
 AVX  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 AVX  CONST_02  N11   C10  C2   C1     0.00   0.0  0
 AVX  CONST_03  C14   C10  C2   C1   180.00   0.0  0
 AVX  CONST_04  C4    C5   C6   C1     0.00   0.0  0
 AVX  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 AVX  CONST_06  C5    C4   C3   C2     0.00   0.0  0
 AVX  CONST_07  N12   N11  C10  C2   180.00   0.0  0
 AVX  CONST_08  C13   C14  C10  C2   180.00   0.0  0
 AVX  CONST_09  C6    C1   C2   C3     0.00   0.0  0
 AVX  CONST_10  N11   C10  C2   C3   180.00   0.0  0
 AVX  CONST_11  C14   C10  C2   C3     0.00   0.0  0
 AVX  CONST_12  C6    C5   C4   C3     0.00   0.0  0
 AVX  CONST_13  C10   C2   C3   C4   180.00   0.0  0
 AVX  CONST_14  C10   C2   C1   C6   180.00   0.0  0
 AVX  CONST_15  C13   N12  N11  C10    0.00   0.0  0
 AVX  CONST_16  N12   C13  C14  C10    0.00   0.0  0
 AVX  CONST_17  C13   C14  C10  N11    0.00   0.0  0
 AVX  CONST_18  C14   C13  N12  N11    0.00   0.0  0
 AVX  CONST_19  C14   C10  N11  N12    0.00   0.0  0
 AVX  CONST_20  BR15  C4   C3   C2   180.00   0.0  0
 AVX  CONST_21  BR15  C4   C5   C6   180.00   0.0  0
 AVX  CONST_22  BR15  C4   C5   O9     0.00   0.0  0
 AVX  CONST_23  C16   N12  N11  C10  180.00   0.0  0
 AVX  CONST_24  N17   C13  C14  C10  180.00   0.0  0
 AVX  CONST_25  N17   C13  N12  N11  180.00   0.0  0
 AVX  CONST_26  C16   N12  C13  C14  180.00   0.0  0
 AVX  CONST_27  H3    C3   C2   C1   180.00   0.0  0
 AVX  CONST_28  H14   C14  C10  C2     0.00   0.0  0
 AVX  CONST_29  H1    C1   C2   C3   180.00   0.0  0
 AVX  CONST_31  HN1A  N17  C13  N12  180.00   0.0  0
 AVX  Var_01    O7    C8   O9   C5     3.04  30.0  1
 AVX  Var_02    O9    C8   O7   C6    -3.10  30.0  1
 AVX  Var_03    H16   C16  N12  N11  132.54  30.0  2

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
 AVX  plan-1  C2    0.020
 AVX  plan-1  C10   0.020
 AVX  plan-1  N11   0.020
 AVX  plan-1  N12   0.020
 AVX  plan-1  C13   0.020
 AVX  plan-1  C14   0.020
 AVX  plan-1  C16   0.020
 AVX  plan-1  N17   0.020
 AVX  plan-1  H14   0.020
 AVX  plan-2  C1    0.020
 AVX  plan-2  C2    0.020
 AVX  plan-2  C3    0.020
 AVX  plan-2  C4    0.020
 AVX  plan-2  C5    0.020
 AVX  plan-2  C6    0.020
 AVX  plan-2  O7    0.020
 AVX  plan-2  O9    0.020
 AVX  plan-2  C10   0.020
 AVX  plan-2  BR15  0.020
 AVX  plan-2  H1    0.020
 AVX  plan-2  H3    0.020
 AVX  plan-3  C13   0.020
 AVX  plan-3  N17   0.020
 AVX  plan-3  HN17  0.020
 AVX  plan-3  HN1A  0.020

