# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 05:25:56 2020
#   Inital geometry file: a 72 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34
#
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
 RJ4  RJ4  'None                     '  ligand  29  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RJ4
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
 RJ4  C10  C  CH2   0  -0.514   0.5322  -1.4095  -0.1742
 RJ4  N12  N  NR15  0  -0.628   3.0954  -1.4225  -0.5533
 RJ4  C13  C  CR15  0   0.060   4.0629  -0.5042  -0.3311
 RJ4  C15  C  CR5   0   0.109   2.2398   0.3735   0.2935
 RJ4  C04  C  CH2   0  -0.249  -2.0248   1.2842  -0.6915
 RJ4  C05  C  CR15  0  -0.296  -0.5652   0.8522  -0.8354
 RJ4  C06  C  CH2   0  -0.441   0.4440   1.9370  -0.4208
 RJ4  C07  C  CR15  0  -0.107   1.1525   1.2786   0.7737
 RJ4  C09  C  CR5   0   0.184  -0.4051  -0.2588   0.2342
 RJ4  C11  C  CR5   0   0.305   1.9138  -0.8674  -0.1610
 RJ4  C16  C  CH2   0  -0.284  -1.8130  -0.7625   0.5548
 RJ4  N03  N  NT    0  -0.429  -2.6982   0.0964  -0.2075
 RJ4  N14  N  N     0  -0.456   3.5784   0.6024   0.1807
 RJ4  O01  O  O     0  -0.502  -4.5353  -1.2228  -0.0776
 RJ4  O08  O  O     0  -0.494   0.1425   0.4464   1.3408
 RJ4  H1   H  HCH2  0   0.267   0.4275  -2.2469   0.5244
 RJ4  H2   H  HCH2  0   0.264   0.2380  -1.7825  -1.1592
 RJ4  H3   H  HNR5  0   0.416   3.2333  -2.3423  -0.9422
 RJ4  H4   H  HCR5  0   0.274   5.1002  -0.6970  -0.5569
 RJ4  H5   H  H     0   0.200  -4.4520   0.5141  -1.1398
 RJ4  H6   H  HCH2  0   0.243  -2.1138   2.0988   0.0336
 RJ4  H7   H  HCH2  0   0.266  -2.4634   1.6239  -1.6293
 RJ4  H8   H  HCR5  0   0.274  -0.3806   0.4693  -1.8402
 RJ4  H9   H  HCH2  0   0.256   1.1428   2.1950  -1.2152
 RJ4  H10  H  HCH2  0   0.248  -0.0638   2.8550  -0.1176
 RJ4  H11  H  HCR5  0   0.256   1.4910   1.9893   1.5296
 RJ4  H12  H  HCH2  0   0.264  -1.9490  -1.8005   0.2466
 RJ4  H13  H  HCH2  0   0.262  -2.0117  -0.7100   1.6287
 RJ4  C02  C  C1    0   0.254  -3.9626  -0.2243  -0.4860

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
 RJ4  C06  C05  single    1.538  0.020  1.538
 RJ4  C06  C07  single    1.537  0.020  1.537
 RJ4  C04  C05  single    1.529  0.020  1.529
 RJ4  C04  N03  single    1.449  0.020  1.449
 RJ4  O01  C02  double    1.221  0.020  1.221
 RJ4  C05  C09  single    1.550  0.020  1.550
 RJ4  N14  C15  aromatic  1.363  0.020  1.363
 RJ4  N14  C13  aromatic  1.312  0.020  1.312
 RJ4  C07  C15  single    1.494  0.020  1.494
 RJ4  C07  O08  single    1.426  0.020  1.426
 RJ4  C15  C11  aromatic  1.361  0.020  1.361
 RJ4  C13  N12  aromatic  1.352  0.020  1.352
 RJ4  C02  N03  single    1.334  0.020  1.334
 RJ4  N03  C16  single    1.450  0.020  1.450
 RJ4  C11  N12  aromatic  1.363  0.020  1.363
 RJ4  C11  C10  single    1.484  0.020  1.484
 RJ4  C09  O08  single    1.422  0.020  1.422
 RJ4  C09  C16  single    1.529  0.020  1.529
 RJ4  C09  C10  single    1.539  0.020  1.539
 RJ4  C10  H1   single    0.970  0.020  1.090
 RJ4  C10  H2   single    0.970  0.020  1.090
 RJ4  N12  H3   single    0.860  0.020  1.020
 RJ4  C13  H4   single    0.930  0.020  1.080
 RJ4  C02  H5   single    0.930  0.020  1.080
 RJ4  C04  H6   single    0.970  0.020  1.090
 RJ4  C04  H7   single    0.970  0.020  1.090
 RJ4  C05  H8   single    0.970  0.020  1.090
 RJ4  C06  H9   single    0.970  0.020  1.090
 RJ4  C06  H10  single    0.970  0.020  1.090
 RJ4  C07  H11  single    0.970  0.020  1.090
 RJ4  C16  H12  single    0.970  0.020  1.090
 RJ4  C16  H13  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
 RJ4  H2   C10  H1   106.73  3.000
 RJ4  H2   C10  C11  112.52  3.000
 RJ4  H1   C10  C11  111.25  3.000
 RJ4  H2   C10  C09  109.28  3.000
 RJ4  H1   C10  C09  110.12  3.000
 RJ4  C11  C10  C09  106.95  3.000
 RJ4  H3   N12  C11  126.95  3.000
 RJ4  H3   N12  C13  125.81  3.000
 RJ4  C11  N12  C13  107.24  3.000
 RJ4  H4   C13  N14  125.97  3.000
 RJ4  H4   C13  N12  122.15  3.000
 RJ4  N14  C13  N12  111.88  3.000
 RJ4  N14  C15  C11  111.14  3.000
 RJ4  C11  C15  C07  119.04  3.000
 RJ4  N14  C15  C07  129.77  3.000
 RJ4  H7   C04  H6   107.78  3.000
 RJ4  H7   C04  N03  110.86  3.000
 RJ4  H6   C04  N03  110.56  3.000
 RJ4  H7   C04  C05  113.04  3.000
 RJ4  H6   C04  C05  110.51  3.000
 RJ4  N03  C04  C05  104.10  3.000
 RJ4  H8   C05  C09  111.49  3.000
 RJ4  H8   C05  C06  112.62  3.000
 RJ4  C09  C05  C06  104.58  3.000
 RJ4  H8   C05  C04  110.32  3.000
 RJ4  C09  C05  C04  103.65  3.000
 RJ4  C06  C05  C04  113.68  3.000
 RJ4  H10  C06  H9   107.56  3.000
 RJ4  H10  C06  C07  111.02  3.000
 RJ4  H9   C06  C07  111.88  3.000
 RJ4  H10  C06  C05  111.25  3.000
 RJ4  H9   C06  C05  113.04  3.000
 RJ4  C07  C06  C05  102.11  3.000
 RJ4  H11  C07  O08  108.91  3.000
 RJ4  H11  C07  C06  113.73  3.000
 RJ4  O08  C07  C06  103.45  3.000
 RJ4  H11  C07  C15  113.04  3.000
 RJ4  O08  C07  C15  106.84  3.000
 RJ4  C06  C07  C15  110.19  3.000
 RJ4  O08  C09  C16  110.78  3.000
 RJ4  C16  C09  C05  106.60  3.000
 RJ4  O08  C09  C05  102.78  3.000
 RJ4  C16  C09  C10  111.72  3.000
 RJ4  O08  C09  C10  110.04  3.000
 RJ4  C05  C09  C10  114.55  3.000
 RJ4  C15  C11  N12  105.05  3.000
 RJ4  N12  C11  C10  130.97  3.000
 RJ4  C15  C11  C10  123.98  3.000
 RJ4  H13  C16  H12  107.48  3.000
 RJ4  H13  C16  N03  112.15  3.000
 RJ4  H12  C16  N03  109.81  3.000
 RJ4  H13  C16  C09  110.94  3.000
 RJ4  H12  C16  C09  111.64  3.000
 RJ4  N03  C16  C09  104.87  3.000
 RJ4  C16  N03  C04  112.18  3.000
 RJ4  C16  N03  C02  123.10  3.000
 RJ4  C04  N03  C02  124.62  3.000
 RJ4  C15  N14  C13  104.68  3.000
 RJ4  C09  O08  C07  104.63  3.000
 RJ4  H5   C02  O01  122.57  3.000
 RJ4  H5   C02  N03  112.59  3.000
 RJ4  O01  C02  N03  124.84  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
 RJ4  CONST_01  C15  N14  C13  N12    0.00   0.0  0
 RJ4  CONST_02  N14  C13  N12  C11    0.00   0.0  0
 RJ4  CONST_03  H4   C13  N14  C15  180.00   0.0  0
 RJ4  CONST_04  H3   N12  C13  N14  180.00   0.0  0
 RJ4  CONST_05  O01  C02  N03  C04  180.00   0.0  0
 RJ4  CONST_06  O01  C02  N03  C16    0.00   0.0  0
 RJ4  Var_01    C09  C16  N03  C04  -14.87  30.0  1
 RJ4  Var_02    C16  N03  C04  C05   28.05  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
 RJ4  chir_01  C05  C06  C04  C09  positiv
 RJ4  chir_02  C07  O08  C15  C06  negativ
 RJ4  chir_03  C09  C10  C16  C05  positiv

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
 RJ4  plan-1  C04  0.020
 RJ4  plan-1  C16  0.020
 RJ4  plan-1  N03  0.020
 RJ4  plan-1  O01  0.020
 RJ4  plan-1  H5   0.020
 RJ4  plan-1  C02  0.020
 RJ4  plan-2  C10  0.020
 RJ4  plan-2  N12  0.020
 RJ4  plan-2  C13  0.020
 RJ4  plan-2  C15  0.020
 RJ4  plan-2  C07  0.020
 RJ4  plan-2  C11  0.020
 RJ4  plan-2  N14  0.020
 RJ4  plan-2  H3   0.020
 RJ4  plan-2  H4   0.020

