# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 16:50:43 2022
#   Inital geometry file: a 96 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N2CCc3c([nH]c4ccccc34)C2=Cc5ccncc15
#
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
 J36  J36  "Parvine"  ligand  35  22  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J36
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
 J36  C1   C  CR5   0   0.034  95.4347  90.4500  81.3062
 J36  C2   C  CH2   0  -0.536  95.3121  88.9908  81.5491
 J36  C3   C  CR5   0   0.252  94.3283  91.2502  81.3859
 J36  C4   C  CH2   0  -0.317  94.1527  88.7557  82.5019
 J36  C5   C  C     0   0.444  92.9941  90.7579  81.6299
 J36  N2   N  NR15  0  -0.775  94.6651  92.5444  81.0848
 J36  C10  C  CR6   0   0.360  90.5976  90.9119  81.5835
 J36  C11  C  CR6   0  -0.250  90.5156  89.5969  82.0595
 J36  C6   C  CR56  0   0.040  96.5238  91.2865  80.9390
 J36  C7   C  CR56  0   0.337  96.0010  92.5962  80.8194
 J36  C8   C  C1    0  -0.483  91.8766  91.4860  81.3707
 J36  C9   C  C     0   0.550  91.7189  88.8253  82.3591
 J36  O1   O  O     0  -0.466  91.6826  87.6960  82.8224
 J36  N1   N  NT    0  -0.634  92.9223  89.4576  82.0991
 J36  N3   N  N     0  -0.413  88.1242  89.6717  82.0300
 J36  C12  C  CR16  0  -0.362  97.8873  91.0641  80.7066
 J36  C13  C  CR16  0  -0.310  96.8085  93.6832  80.4844
 J36  C14  C  CR16  0  -0.266  98.6846  92.1369  80.3685
 J36  C15  C  CR16  0  -0.274  98.1473  93.4331  80.2602
 J36  C16  C  CR16  0  -0.396  89.3911  91.5855  81.3368
 J36  C17  C  CR16  0  -0.060  89.2525  89.0347  82.2649
 J36  C18  C  CR16  0  -0.056  88.2073  90.9301  81.5720
 J36  H2   H  HCH2  0   0.260  95.1615  88.4473  80.6112
 J36  H1   H  HCH2  0   0.267  96.2129  88.5804  82.0081
 J36  H4   H  HCH2  0   0.283  93.9227  87.6976  82.5644
 J36  H3   H  HCH2  0   0.266  94.4254  89.0982  83.5035
 J36  H5   H  HNR5  0   0.417  94.0564  93.3450  81.1348
 J36  H6   H  H     0   0.267  91.9520  92.4888  80.9749
 J36  H7   H  HCR6  0   0.247  98.3044  90.0683  80.7927
 J36  H8   H  HCR6  0   0.261  96.4012  94.6826  80.4001
 J36  H9   H  HCR6  0   0.250  99.7402  91.9863  80.1841
 J36  H10  H  HCR6  0   0.254  98.8004  94.2540  79.9944
 J36  H11  H  HCR6  0   0.271  89.3938  92.6026  80.9680
 J36  H12  H  HCR6  0   0.270  89.1721  88.0195  82.6369
 J36  H13  H  HCR6  0   0.269  87.2647  91.4328  81.3874

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
 J36  C15  C14  aromatic  1.407  0.020  1.407
 J36  C15  C13  aromatic  1.380  0.020  1.380
 J36  C14  C12  aromatic  1.379  0.020  1.379
 J36  C13  C7   aromatic  1.395  0.020  1.395
 J36  C12  C6   aromatic  1.401  0.020  1.401
 J36  C7   C6   aromatic  1.415  0.020  1.415
 J36  C7   N2   aromatic  1.363  0.020  1.363
 J36  C6   C1   aromatic  1.422  0.020  1.422
 J36  N2   C3   aromatic  1.371  0.020  1.371
 J36  C1   C3   aromatic  1.368  0.020  1.368
 J36  C1   C2   single    1.484  0.020  1.484
 J36  C3   C5   single    1.443  0.020  1.443
 J36  C8   C5   double    1.359  0.020  1.359
 J36  C8   C10  single    1.418  0.020  1.418
 J36  C16  C10  aromatic  1.404  0.020  1.404
 J36  C16  C18  aromatic  1.373  0.020  1.373
 J36  C2   C4   single    1.519  0.020  1.519
 J36  C5   N1   single    1.384  0.020  1.384
 J36  C10  C11  aromatic  1.401  0.020  1.401
 J36  C18  N3   aromatic  1.342  0.020  1.342
 J36  N1   C9   single    1.384  0.020  1.384
 J36  N1   C4   single    1.473  0.020  1.473
 J36  C11  C17  aromatic  1.398  0.020  1.398
 J36  C11  C9   single    1.460  0.020  1.460
 J36  N3   C17  aromatic  1.317  0.020  1.317
 J36  C9   O1   double    1.221  0.020  1.221
 J36  C2   H2   single    0.970  0.020  1.090
 J36  C2   H1   single    0.970  0.020  1.090
 J36  C4   H4   single    0.970  0.020  1.090
 J36  C4   H3   single    0.970  0.020  1.090
 J36  N2   H5   single    0.860  0.020  1.020
 J36  C8   H6   single    0.930  0.020  1.080
 J36  C12  H7   single    0.930  0.020  1.080
 J36  C13  H8   single    0.930  0.020  1.080
 J36  C14  H9   single    0.930  0.020  1.080
 J36  C15  H10  single    0.930  0.020  1.080
 J36  C16  H11  single    0.930  0.020  1.080
 J36  C17  H12  single    0.930  0.020  1.080
 J36  C18  H13  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
 J36  C6   C1   C3   106.89  3.000
 J36  C3   C1   C2   119.92  3.000
 J36  C6   C1   C2   133.16  3.000
 J36  H1   C2   H2   106.69  3.000
 J36  H1   C2   C4   107.94  3.000
 J36  H2   C2   C4   110.83  3.000
 J36  H1   C2   C1   111.75  3.000
 J36  H2   C2   C1   111.06  3.000
 J36  C4   C2   C1   108.54  3.000
 J36  N2   C3   C5   125.91  3.000
 J36  C5   C3   C1   123.93  3.000
 J36  N2   C3   C1   109.92  3.000
 J36  H3   C4   H4   107.81  3.000
 J36  H3   C4   N1   108.04  3.000
 J36  H4   C4   N1   107.67  3.000
 J36  H3   C4   C2   109.63  3.000
 J36  H4   C4   C2   110.43  3.000
 J36  N1   C4   C2   113.10  3.000
 J36  N1   C5   C8   121.70  3.000
 J36  N1   C5   C3   115.20  3.000
 J36  C8   C5   C3   123.05  3.000
 J36  H5   N2   C7   124.89  3.000
 J36  H5   N2   C3   126.24  3.000
 J36  C7   N2   C3   108.63  3.000
 J36  C16  C10  C8   123.68  3.000
 J36  C16  C10  C11  117.38  3.000
 J36  C8   C10  C11  118.94  3.000
 J36  C17  C11  C9   120.13  3.000
 J36  C9   C11  C10  121.16  3.000
 J36  C17  C11  C10  118.71  3.000
 J36  C12  C6   C7   119.50  3.000
 J36  C7   C6   C1   106.46  3.000
 J36  C12  C6   C1   134.04  3.000
 J36  C13  C7   C6   121.84  3.000
 J36  C6   C7   N2   108.08  3.000
 J36  C13  C7   N2   130.07  3.000
 J36  H6   C8   C10  119.58  3.000
 J36  H6   C8   C5   120.65  3.000
 J36  C10  C8   C5   119.75  3.000
 J36  N1   C9   O1   121.30  3.000
 J36  O1   C9   C11  122.81  3.000
 J36  N1   C9   C11  115.88  3.000
 J36  C9   N1   C5   122.54  3.000
 J36  C9   N1   C4   117.21  3.000
 J36  C5   N1   C4   119.81  3.000
 J36  C18  N3   C17  117.48  3.000
 J36  H7   C12  C14  120.81  3.000
 J36  H7   C12  C6   120.51  3.000
 J36  C14  C12  C6   118.68  3.000
 J36  H8   C13  C15  121.31  3.000
 J36  H8   C13  C7   121.35  3.000
 J36  C15  C13  C7   117.34  3.000
 J36  H9   C14  C15  119.18  3.000
 J36  H9   C14  C12  119.84  3.000
 J36  C15  C14  C12  120.98  3.000
 J36  H10  C15  C14  119.15  3.000
 J36  H10  C15  C13  119.20  3.000
 J36  C14  C15  C13  121.65  3.000
 J36  H11  C16  C18  120.61  3.000
 J36  H11  C16  C10  120.59  3.000
 J36  C18  C16  C10  118.80  3.000
 J36  H12  C17  N3   116.78  3.000
 J36  H12  C17  C11  119.61  3.000
 J36  N3   C17  C11  123.61  3.000
 J36  H13  C18  C16  119.93  3.000
 J36  H13  C18  N3   116.05  3.000
 J36  C16  C18  N3   124.02  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
 J36  CONST_01  C14  C12  C6   C1    180.00   0.0  0
 J36  CONST_02  C13  C7   C6   C1    180.00   0.0  0
 J36  CONST_03  N2   C7   C6   C1      0.00   0.0  0
 J36  CONST_04  C7   N2   C3   C1      0.00   0.0  0
 J36  CONST_05  C13  C7   N2   C3    180.00   0.0  0
 J36  CONST_06  C6   C7   N2   C3      0.00   0.0  0
 J36  CONST_07  C12  C6   C1   C3    180.00   0.0  0
 J36  CONST_08  C7   C6   C1   C3      0.00   0.0  0
 J36  CONST_09  C10  C8   C5   C3    180.00   0.0  0
 J36  CONST_10  C15  C13  C7   N2    180.00   0.0  0
 J36  CONST_11  C12  C6   C7   N2    180.00   0.0  0
 J36  CONST_12  C6   C1   C3   N2      0.00   0.0  0
 J36  CONST_13  N3   C18  C16  C10     0.00   0.0  0
 J36  CONST_14  N3   C17  C11  C10     0.00   0.0  0
 J36  CONST_15  C18  C16  C10  C11     0.00   0.0  0
 J36  CONST_16  C18  N3   C17  C11     0.00   0.0  0
 J36  CONST_17  C15  C14  C12  C6      0.00   0.0  0
 J36  CONST_18  C15  C13  C7   C6      0.00   0.0  0
 J36  CONST_19  C14  C15  C13  C7      0.00   0.0  0
 J36  CONST_20  C14  C12  C6   C7      0.00   0.0  0
 J36  CONST_21  C13  C15  C14  C12     0.00   0.0  0
 J36  CONST_22  C13  C7   C6   C12     0.00   0.0  0
 J36  CONST_23  C17  C11  C10  C16     0.00   0.0  0
 J36  CONST_24  C17  N3   C18  C16     0.00   0.0  0
 J36  CONST_25  C11  C9   N1   C4    180.00   0.0  0
 J36  CONST_26  C11  C9   N1   C5      0.00   0.0  0
 J36  CONST_27  N1   C5   C8   C10     0.00   0.0  0
 J36  CONST_28  O1   C9   N1   C4      0.00   0.0  0
 J36  CONST_29  O1   C9   N1   C5    180.00   0.0  0
 J36  CONST_30  H7   C12  C6   C1      0.00   0.0  0
 J36  CONST_31  H5   N2   C3   C1    180.00   0.0  0
 J36  CONST_32  H6   C8   C5   C3      0.00   0.0  0
 J36  CONST_33  H5   N2   C3   C5      0.00   0.0  0
 J36  CONST_34  H8   C13  C7   N2      0.00   0.0  0
 J36  CONST_35  H13  C18  C16  C10   180.00   0.0  0
 J36  CONST_36  H12  C17  C11  C10   180.00   0.0  0
 J36  CONST_37  H11  C16  C10  C11   180.00   0.0  0
 J36  CONST_38  H9   C14  C12  C6    180.00   0.0  0
 J36  CONST_39  H8   C13  C7   C6    180.00   0.0  0
 J36  CONST_40  H5   N2   C7   C6    180.00   0.0  0
 J36  CONST_41  H10  C15  C13  C7    180.00   0.0  0
 J36  CONST_42  H7   C12  C6   C7    180.00   0.0  0
 J36  CONST_43  H11  C16  C10  C8      0.00   0.0  0
 J36  CONST_44  H12  C17  C11  C9      0.00   0.0  0
 J36  CONST_45  H6   C8   C5   N1    180.00   0.0  0
 J36  CONST_46  H11  C16  C18  N3    180.00   0.0  0
 J36  CONST_47  H10  C15  C14  C12   180.00   0.0  0
 J36  CONST_48  H9   C14  C15  C13   180.00   0.0  0
 J36  CONST_49  H5   N2   C7   C13     0.00   0.0  0
 J36  CONST_50  H8   C13  C15  C14   180.00   0.0  0
 J36  CONST_51  H7   C12  C14  C15   180.00   0.0  0
 J36  CONST_52  H13  C18  N3   C17   180.00   0.0  0
 J36  CONST_53  H12  C17  N3   C18   180.00   0.0  0
 J36  Var_01    C8   C5   C3   C1   -162.49  30.0  1
 J36  Var_02    N1   C5   C3   C1     14.89  30.0  1
 J36  Var_03    N1   C4   C2   C1     49.27  30.0  1
 J36  Var_04    C5   N1   C4   C2    -42.05  30.0  1
 J36  Var_05    C9   N1   C4   C2    145.33  30.0  1
 J36  Var_06    C4   C2   C1   C3    -28.53  30.0  1
 J36  Var_07    C9   N1   C5   C3   -178.73  30.0  1
 J36  Var_08    C4   N1   C5   C3      9.06  30.0  1
 J36  Var_09    C6   C1   C2   C4    153.78  30.0  1
 J36  Var_10    C8   C5   N1   C4   -173.52  30.0  1
 J36  Var_11    C16  C10  C8   C5   -179.65  30.0  1
 J36  Var_12    C11  C10  C8   C5     -0.02  30.0  1
 J36  Var_13    C8   C5   C3   N2     11.36  30.0  1
 J36  Var_14    N1   C5   C3   N2   -171.26  30.0  1
 J36  Var_15    N1   C9   C11  C10    -2.16  30.0  1
 J36  Var_16    C9   N1   C5   C8     -1.31  30.0  1
 J36  Var_17    C17  C11  C9   N1    178.81  30.0  1
 J36  Var_18    O1   C9   C11  C10   177.17  30.0  1
 J36  Var_19    C17  C11  C9   O1     -1.86  30.0  1
 J36  Var_20    H4   C4   C2   C1    170.00  30.0  1
 J36  Var_21    H3   C4   C2   C1    -71.36  30.0  1
 J36  Var_22    H2   C2   C1   C3     93.55  30.0  1
 J36  Var_23    H1   C2   C1   C3   -147.44  30.0  1
 J36  Var_24    H4   C4   N1   C5   -164.33  30.0  1
 J36  Var_25    H3   C4   N1   C5     79.48  30.0  1
 J36  Var_26    H6   C8   C10  C11   178.12  30.0  1
 J36  Var_27    H2   C2   C1   C6    -84.14  30.0  1
 J36  Var_28    H1   C2   C1   C6     34.87  30.0  1
 J36  Var_29    H4   C4   N1   C9     23.05  30.0  1
 J36  Var_30    H3   C4   N1   C9    -93.14  30.0  1
 J36  Var_31    H2   C2   C4   N1    -72.94  30.0  1
 J36  Var_32    H1   C2   C4   N1    170.55  30.0  1
 J36  Var_33    H6   C8   C10  C16    -1.51  30.0  1

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
 J36  plan-1  C4   0.020
 J36  plan-1  C5   0.020
 J36  plan-1  C11  0.020
 J36  plan-1  C9   0.020
 J36  plan-1  O1   0.020
 J36  plan-1  N1   0.020
 J36  plan-2  C1   0.020
 J36  plan-2  C2   0.020
 J36  plan-2  C3   0.020
 J36  plan-2  C5   0.020
 J36  plan-2  N2   0.020
 J36  plan-2  C6   0.020
 J36  plan-2  C7   0.020
 J36  plan-2  C12  0.020
 J36  plan-2  C13  0.020
 J36  plan-2  C14  0.020
 J36  plan-2  C15  0.020
 J36  plan-2  H5   0.020
 J36  plan-2  H7   0.020
 J36  plan-2  H8   0.020
 J36  plan-2  H9   0.020
 J36  plan-2  H10  0.020
 J36  plan-3  C10  0.020
 J36  plan-3  C11  0.020
 J36  plan-3  C8   0.020
 J36  plan-3  C9   0.020
 J36  plan-3  N3   0.020
 J36  plan-3  C16  0.020
 J36  plan-3  C17  0.020
 J36  plan-3  C18  0.020
 J36  plan-3  H11  0.020
 J36  plan-3  H12  0.020
 J36  plan-3  H13  0.020
 J36  plan-4  C3   0.020
 J36  plan-4  C5   0.020
 J36  plan-4  C10  0.020
 J36  plan-4  C8   0.020
 J36  plan-4  N1   0.020
 J36  plan-4  H6   0.020

