# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:50:17 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (1S,7S)-7-amino-7-methyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]1(N)CCN2CC[C@@H](C=O)N2C1=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
 BCY  BCY  (1S,7S)-7-amino-7-methyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde  ligand  29  14  .  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_BCY
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
 BCY  N    N  NH2   0  -0.778   0.7028  -1.4110  -2.3706
 BCY  N2   N  NT    0  -0.368  -0.2008   0.2763   0.4025
 BCY  N3   N  NT    0  -0.284  -1.5943   0.3718   0.1435
 BCY  CB   C  CH3   0  -0.642   1.2705   0.8955  -2.8166
 BCY  C1   C  C     0   0.595   0.7817   0.1524  -0.4959
 BCY  C2   C  CT    0  -0.067   0.4112  -0.0369  -1.9706
 BCY  C3   C  CH2   0  -0.434  -1.0715   0.2569  -2.2043
 BCY  C4   C  CH2   0  -0.313  -1.9339  -0.3018  -1.0911
 BCY  C6   C  CH2   0  -0.272  -2.1859  -0.2148   1.3364
 BCY  C7   C  CH2   0  -0.523  -1.3248   0.3531   2.4527
 BCY  C8   C  CH1   0  -0.166   0.0812   0.4068   1.8168
 BCY  C9   C  C1    0   0.186   0.9320  -0.7532   2.2801
 BCY  O2   O  O     0  -0.372   1.7328  -0.6755   3.1740
 BCY  HN1  H  HNH2  0   0.349   0.1432  -2.0720  -1.8449
 BCY  HN2  H  HNH2  0   0.352   1.6697  -1.6325  -2.1637
 BCY  HB1  H  HCH3  0   0.238   2.3314   0.6750  -2.7009
 BCY  HB2  H  HCH3  0   0.239   1.0095   0.7729  -3.8681
 BCY  HB3  H  HCH3  0   0.232   1.1091   1.9394  -2.5458
 BCY  H31  H  HCH2  0   0.246  -1.2306   1.3365  -2.2628
 BCY  H32  H  HCH2  0   0.258  -1.3664  -0.1669  -3.1653
 BCY  H41  H  HCH2  0   0.269  -2.9893  -0.1117  -1.2863
 BCY  H42  H  HCH2  0   0.216  -1.8134  -1.3929  -0.9979
 BCY  H61  H  HCH2  0   0.269  -3.2322   0.0766   1.4130
 BCY  H62  H  HCH2  0   0.228  -2.1298  -1.3129   1.3181
 BCY  H71  H  HCH2  0   0.280  -1.6409   1.3611   2.7158
 BCY  H72  H  HCH2  0   0.279  -1.3602  -0.2555   3.3552
 BCY  H8   H  HCH1  0   0.301   0.5900   1.3448   2.0500
 BCY  H9   H  H     0   0.197   0.7055  -1.7144   1.7816
 BCY  O1   O  O     0  -0.515   1.9525   0.1330  -0.1144

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
 BCY  N   C2   single  1.461  0.020  1.461
 BCY  N   HN1  single  0.890  0.020  1.040
 BCY  N   HN2  single  0.890  0.020  1.040
 BCY  N2  N3   single  1.421  0.020  1.421
 BCY  N2  C1   single  1.337  0.020  1.337
 BCY  N2  C8   single  1.448  0.020  1.448
 BCY  N3  C4   single  1.447  0.020  1.447
 BCY  N3  C6   single  1.455  0.020  1.455
 BCY  O1  C1   double  1.232  0.020  1.232
 BCY  CB  C2   single  1.524  0.020  1.524
 BCY  CB  HB1  single  0.970  0.020  1.090
 BCY  CB  HB2  single  0.970  0.020  1.090
 BCY  CB  HB3  single  0.970  0.020  1.090
 BCY  C1  C2   single  1.532  0.020  1.532
 BCY  C2  C3   single  1.529  0.020  1.529
 BCY  C3  C4   single  1.515  0.020  1.515
 BCY  C3  H31  single  0.970  0.020  1.090
 BCY  C3  H32  single  0.970  0.020  1.090
 BCY  C4  H41  single  0.970  0.020  1.090
 BCY  C4  H42  single  0.970  0.020  1.090
 BCY  C6  C7   single  1.520  0.020  1.520
 BCY  C6  H61  single  0.970  0.020  1.090
 BCY  C6  H62  single  0.970  0.020  1.090
 BCY  C7  C8   single  1.544  0.020  1.544
 BCY  C7  H71  single  0.970  0.020  1.090
 BCY  C7  H72  single  0.970  0.020  1.090
 BCY  C8  C9   single  1.511  0.020  1.511
 BCY  C8  H8   single  0.970  0.020  1.090
 BCY  C9  O2   double  1.203  0.020  1.203
 BCY  C9  H9   single  0.930  0.020  1.080

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
 BCY  HN2  N   HN1  106.17  3.000
 BCY  HN2  N   C2   109.89  3.000
 BCY  HN1  N   C2   111.19  3.000
 BCY  C8   N2  C1   121.44  3.000
 BCY  C8   N2  N3   111.28  3.000
 BCY  C1   N2  N3   127.20  3.000
 BCY  C6   N3  C4   114.61  3.000
 BCY  C6   N3  N2   102.84  3.000
 BCY  C4   N3  N2   110.76  3.000
 BCY  HB3  CB  HB2  108.16  3.000
 BCY  HB3  CB  HB1  108.15  3.000
 BCY  HB2  CB  HB1  108.22  3.000
 BCY  HB3  CB  C2   111.36  3.000
 BCY  HB2  CB  C2   109.36  3.000
 BCY  HB1  CB  C2   111.47  3.000
 BCY  C2   C1  O1   121.74  3.000
 BCY  C2   C1  N2   118.72  3.000
 BCY  O1   C1  N2   119.47  3.000
 BCY  C3   C2  C1   110.96  3.000
 BCY  C3   C2  CB   110.13  3.000
 BCY  C1   C2  CB   108.80  3.000
 BCY  C3   C2  N    109.41  3.000
 BCY  C1   C2  N    109.36  3.000
 BCY  CB   C2  N    108.12  3.000
 BCY  H32  C3  H31  107.29  3.000
 BCY  H32  C3  C4   110.49  3.000
 BCY  H31  C3  C4   108.71  3.000
 BCY  H32  C3  C2   108.79  3.000
 BCY  H31  C3  C2   109.82  3.000
 BCY  C4   C3  C2   111.64  3.000
 BCY  H42  C4  H41  107.09  3.000
 BCY  H42  C4  C3   111.41  3.000
 BCY  H41  C4  C3   110.82  3.000
 BCY  H42  C4  N3   111.30  3.000
 BCY  H41  C4  N3   107.39  3.000
 BCY  C3   C4  N3   108.77  3.000
 BCY  H62  C6  H61  108.51  3.000
 BCY  H62  C6  C7   110.88  3.000
 BCY  H61  C6  C7   113.13  3.000
 BCY  H62  C6  N3   111.60  3.000
 BCY  H61  C6  N3   109.91  3.000
 BCY  C7   C6  N3   102.78  3.000
 BCY  H72  C7  H71  107.92  3.000
 BCY  H72  C7  C8   112.97  3.000
 BCY  H71  C7  C8   109.37  3.000
 BCY  H72  C7  C6   112.42  3.000
 BCY  H71  C7  C6   111.03  3.000
 BCY  C8   C7  C6   103.09  3.000
 BCY  H8   C8  C9   109.36  3.000
 BCY  H8   C8  C7   111.48  3.000
 BCY  C9   C8  C7   111.08  3.000
 BCY  H8   C8  N2   112.12  3.000
 BCY  C9   C8  N2   109.87  3.000
 BCY  C7   C8  N2   102.81  3.000
 BCY  H9   C9  O2   121.83  3.000
 BCY  H9   C9  C8   114.42  3.000
 BCY  O2   C9  C8   123.58  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
 BCY  CONST_01  C2  C1  N2  N3    0.00   0.0  0
 BCY  CONST_02  C8  N2  C1  C2  180.00   0.0  0
 BCY  CONST_03  O1  C1  N2  N3  180.00   0.0  0
 BCY  CONST_04  C8  N2  C1  O1    0.00   0.0  0
 BCY  Var_01    C3  C4  N3  N2  -54.53  30.0  1
 BCY  Var_02    C7  C6  N3  N2   41.36  30.0  1
 BCY  Var_03    C2  C3  C4  N3   63.90  30.0  1
 BCY  Var_04    C8  C7  C6  N3  -35.64  30.0  1
 BCY  Var_05    C4  N3  N2  C1   27.89  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
 BCY  chir_01  C2  CB  C1  C3  negativ
 BCY  chir_02  C8  N2  C7  C9  negativ

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
 BCY  plan-1  N2  0.020
 BCY  plan-1  N3  0.020
 BCY  plan-1  C1  0.020
 BCY  plan-1  C2  0.020
 BCY  plan-1  C8  0.020
 BCY  plan-1  O1  0.020
 BCY  plan-2  C8  0.020
 BCY  plan-2  C9  0.020
 BCY  plan-2  O2  0.020
 BCY  plan-2  H9  0.020

