# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:22:03 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (5S,12bS)-2,3,4,6,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CN2CCCC[C@H]2c3[nH]c4ccccc4c13
#
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
 IQZ  IQZ  (5S,12bS)-2,3,4,6,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7-one  ligand  34  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IQZ
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
 IQZ  C1    C  CR16  0  -0.305   3.2045  -1.7824   0.1078
 IQZ  C2    C  CR56  0   0.316   2.0159  -1.0641   0.1363
 IQZ  C3    C  CR56  0   0.116   1.9691   0.3320  -0.0423
 IQZ  C4    C  CR16  0  -0.373   3.1588   1.0309  -0.2535
 IQZ  C5    C  CR16  0  -0.260   4.3472   0.3228  -0.2817
 IQZ  C6    C  CR16  0  -0.281   4.3705  -1.0671  -0.1029
 IQZ  N7    N  NR15  0  -0.752   0.7232  -1.5065   0.3273
 IQZ  C8    C  CR5   0   0.390  -0.1278  -0.4646   0.2783
 IQZ  C9    C  CR5   0  -0.148   0.5831   0.6950   0.0530
 IQZ  C10   C  CH1   0  -0.100  -1.6056  -0.5402   0.4502
 IQZ  N11   N  NT    0  -0.446  -2.1810   0.6570  -0.1489
 IQZ  C12   C  CH2   0  -0.404  -1.5738   1.8885   0.3205
 IQZ  C13   C  C     0   0.282  -0.0807   1.9665   0.0588
 IQZ  C16   C  CH2   0  -0.450  -2.2019  -1.7960  -0.1850
 IQZ  C17   C  CH2   0  -0.447  -3.7175  -1.7981  -0.0463
 IQZ  C18   C  CH2   0  -0.439  -4.2938  -0.5089  -0.6122
 IQZ  C19   C  CH2   0  -0.283  -3.6256   0.7001   0.0189
 IQZ  O29   O  O     0  -0.435   0.4863   3.0403  -0.0683
 IQZ  H1    H  HCR6  0   0.266   3.2210  -2.8559   0.2456
 IQZ  H4    H  HCR6  0   0.247   3.1517   2.1038  -0.3907
 IQZ  H5    H  HCR6  0   0.252   5.2782   0.8498  -0.4463
 IQZ  H6    H  HCR6  0   0.256   5.3166  -1.5917  -0.1295
 IQZ  HN7   H  HNR5  0   0.419   0.4625  -2.4682   0.4796
 IQZ  H10   H  HCH1  0   0.239  -1.8155  -0.5788   1.5383
 IQZ  H121  H  HCH2  0   0.266  -2.0560   2.7288  -0.1824
 IQZ  H122  H  HCH2  0   0.234  -1.7201   2.0442   1.4060
 IQZ  H161  H  HCH2  0   0.235  -1.9217  -1.8287  -1.2418
 IQZ  H162  H  HCH2  0   0.241  -1.7821  -2.6843   0.2928
 IQZ  H171  H  HCH2  0   0.242  -4.1385  -2.6681  -0.5530
 IQZ  H172  H  HCH2  0   0.221  -3.9850  -1.8899   1.0115
 IQZ  H181  H  HCH2  0   0.222  -4.1423  -0.4799  -1.6951
 IQZ  H182  H  HCH2  0   0.237  -5.3704  -0.4553  -0.4390
 IQZ  H191  H  HCH2  0   0.197  -3.9023   0.7603   1.0862
 IQZ  H192  H  HCH2  0   0.244  -3.9939   1.6145  -0.4514

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
 IQZ  C1   C2    aromatic  1.389  0.020  1.389
 IQZ  C1   C6    aromatic  1.384  0.020  1.384
 IQZ  C1   H1    single    0.930  0.020  1.080
 IQZ  C2   C3    aromatic  1.408  0.020  1.408
 IQZ  C2   N7    aromatic  1.380  0.020  1.380
 IQZ  C3   C4    aromatic  1.396  0.020  1.396
 IQZ  C3   C9    aromatic  1.436  0.020  1.436
 IQZ  C4   H4    single    0.930  0.020  1.080
 IQZ  C5   C6    aromatic  1.402  0.020  1.402
 IQZ  C5   H5    single    0.930  0.020  1.080
 IQZ  C6   H6    single    0.930  0.020  1.080
 IQZ  N7   C8    aromatic  1.346  0.020  1.346
 IQZ  N7   HN7   single    0.860  0.020  1.020
 IQZ  C8   C9    aromatic  1.379  0.020  1.379
 IQZ  C8   C10   single    1.490  0.020  1.490
 IQZ  C9   C13   single    1.434  0.020  1.434
 IQZ  C10  N11   single    1.457  0.020  1.457
 IQZ  C10  C16   single    1.528  0.020  1.528
 IQZ  C10  H10   single    0.970  0.020  1.090
 IQZ  N11  C12   single    1.451  0.020  1.451
 IQZ  N11  C19   single    1.455  0.020  1.455
 IQZ  C12  C13   single    1.518  0.020  1.518
 IQZ  C12  H121  single    0.970  0.020  1.090
 IQZ  C12  H122  single    0.970  0.020  1.090
 IQZ  C13  O29   double    1.221  0.020  1.221
 IQZ  C16  C17   single    1.522  0.020  1.522
 IQZ  C16  H161  single    0.970  0.020  1.090
 IQZ  C16  H162  single    0.970  0.020  1.090
 IQZ  C17  C18   single    1.521  0.020  1.521
 IQZ  C17  H171  single    0.970  0.020  1.090
 IQZ  C17  H172  single    0.970  0.020  1.090
 IQZ  C18  C19   single    1.519  0.020  1.519
 IQZ  C18  H181  single    0.970  0.020  1.090
 IQZ  C18  H182  single    0.970  0.020  1.090
 IQZ  C19  H191  single    0.970  0.020  1.090
 IQZ  C19  H192  single    0.970  0.020  1.090
 IQZ  C4   C5    aromatic  1.384  0.020  1.384

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
 IQZ  H1    C1   C6    121.27  3.000
 IQZ  H1    C1   C2    121.55  3.000
 IQZ  C6    C1   C2    117.18  3.000
 IQZ  N7    C2   C3    107.72  3.000
 IQZ  N7    C2   C1    129.70  3.000
 IQZ  C3    C2   C1    122.58  3.000
 IQZ  C9    C3   C4    134.92  3.000
 IQZ  C9    C3   C2    105.92  3.000
 IQZ  C4    C3   C2    119.16  3.000
 IQZ  H4    C4   C5    120.71  3.000
 IQZ  C5    C4   C3    118.61  3.000
 IQZ  H4    C4   C3    120.68  3.000
 IQZ  H5    C5   C6    119.20  3.000
 IQZ  H5    C5   C4    119.52  3.000
 IQZ  C6    C5   C4    121.28  3.000
 IQZ  H6    C6   C5    119.48  3.000
 IQZ  H6    C6   C1    119.32  3.000
 IQZ  C5    C6   C1    121.19  3.000
 IQZ  HN7   N7   C8    125.48  3.000
 IQZ  HN7   N7   C2    124.70  3.000
 IQZ  C8    N7   C2    109.82  3.000
 IQZ  C10   C8   C9    124.96  3.000
 IQZ  C10   C8   N7    125.71  3.000
 IQZ  C9    C8   N7    109.33  3.000
 IQZ  C13   C9   C8    120.42  3.000
 IQZ  C13   C9   C3    132.15  3.000
 IQZ  C8    C9   C3    107.21  3.000
 IQZ  H10   C10  C16   107.78  3.000
 IQZ  H10   C10  N11   110.94  3.000
 IQZ  C16   C10  N11   110.50  3.000
 IQZ  H10   C10  C8    107.63  3.000
 IQZ  C16   C10  C8    112.38  3.000
 IQZ  N11   C10  C8    107.61  3.000
 IQZ  C19   N11  C12   110.67  3.000
 IQZ  C19   N11  C10   111.65  3.000
 IQZ  C12   N11  C10   113.52  3.000
 IQZ  H122  C12  H121  106.57  3.000
 IQZ  H122  C12  C13   106.98  3.000
 IQZ  H121  C12  C13   108.39  3.000
 IQZ  H122  C12  N11   112.43  3.000
 IQZ  H121  C12  N11   108.63  3.000
 IQZ  C13   C12  N11   113.54  3.000
 IQZ  O29   C13  C12   121.33  3.000
 IQZ  O29   C13  C9    124.35  3.000
 IQZ  C12   C13  C9    114.23  3.000
 IQZ  H162  C16  H161  107.45  3.000
 IQZ  H162  C16  C17   109.98  3.000
 IQZ  H161  C16  C17   110.06  3.000
 IQZ  H162  C16  C10   109.66  3.000
 IQZ  H161  C16  C10   109.04  3.000
 IQZ  C17   C16  C10   110.59  3.000
 IQZ  H172  C17  H171  106.70  3.000
 IQZ  H172  C17  C18   109.75  3.000
 IQZ  H171  C17  C18   110.90  3.000
 IQZ  H172  C17  C16   109.36  3.000
 IQZ  H171  C17  C16   110.06  3.000
 IQZ  C18   C17  C16   110.01  3.000
 IQZ  H182  C18  H181  106.99  3.000
 IQZ  H182  C18  C19   109.20  3.000
 IQZ  H181  C18  C19   109.23  3.000
 IQZ  H182  C18  C17   110.86  3.000
 IQZ  H181  C18  C17   109.77  3.000
 IQZ  C19   C18  C17   110.69  3.000
 IQZ  H192  C19  H191  106.62  3.000
 IQZ  H192  C19  C18   109.82  3.000
 IQZ  H191  C19  C18   109.56  3.000
 IQZ  H192  C19  N11   108.06  3.000
 IQZ  H191  C19  N11   111.22  3.000
 IQZ  C18   C19  N11   111.43  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
 IQZ  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 IQZ  CONST_02  C9   C3   C2   C1    180.00   0.0  0
 IQZ  CONST_03  C8   N7   C2   C1    180.00   0.0  0
 IQZ  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 IQZ  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 IQZ  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 IQZ  CONST_07  C8   C9   C3   C2      0.00   0.0  0
 IQZ  CONST_08  C9   C8   N7   C2      0.00   0.0  0
 IQZ  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 IQZ  CONST_10  C8   N7   C2   C3      0.00   0.0  0
 IQZ  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 IQZ  CONST_12  N7   C8   C9   C3      0.00   0.0  0
 IQZ  CONST_13  N7   C2   C3   C4    180.00   0.0  0
 IQZ  CONST_14  C8   C9   C3   C4    180.00   0.0  0
 IQZ  CONST_15  C9   C3   C4   C5    180.00   0.0  0
 IQZ  CONST_16  N7   C2   C1   C6    180.00   0.0  0
 IQZ  CONST_17  C9   C3   C2   N7      0.00   0.0  0
 IQZ  CONST_18  HN7  N7   C2   C1      0.00   0.0  0
 IQZ  CONST_19  H5   C5   C6   C1    180.00   0.0  0
 IQZ  CONST_20  H6   C6   C1   C2    180.00   0.0  0
 IQZ  CONST_21  H4   C4   C3   C2    180.00   0.0  0
 IQZ  CONST_22  H1   C1   C2   C3    180.00   0.0  0
 IQZ  Var_01    C12  C13  C9   C3   -174.13  30.0  1
 IQZ  Var_02    N11  C12  C13  C9    -30.01  30.0  1
 IQZ  Var_03    C13  C12  N11  C10    58.86  30.0  1
 IQZ  Var_04    C18  C19  N11  C10   -59.10  30.0  1
 IQZ  Var_05    C18  C17  C16  C10    54.22  30.0  1
 IQZ  Var_06    C17  C18  C19  N11    55.96  30.0  1
 IQZ  Var_07    C19  C18  C17  C16   -53.55  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
 IQZ  chir_01  C10  C8  N11  C16  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
 IQZ  plan-1  C9   0.020
 IQZ  plan-1  C12  0.020
 IQZ  plan-1  C13  0.020
 IQZ  plan-1  O29  0.020
 IQZ  plan-2  C1   0.020
 IQZ  plan-2  C2   0.020
 IQZ  plan-2  C3   0.020
 IQZ  plan-2  C4   0.020
 IQZ  plan-2  C5   0.020
 IQZ  plan-2  C6   0.020
 IQZ  plan-2  N7   0.020
 IQZ  plan-2  C8   0.020
 IQZ  plan-2  C9   0.020
 IQZ  plan-2  C10  0.020
 IQZ  plan-2  C13  0.020
 IQZ  plan-2  H1   0.020
 IQZ  plan-2  H4   0.020
 IQZ  plan-2  H5   0.020
 IQZ  plan-2  H6   0.020
 IQZ  plan-2  HN7  0.020

