# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 13:08:26 2020
#   Inital geometry file: a 94 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc2OCCOCCNc3ccn4ncc(c(c1)c2)c4n3
#
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
 B4E  B4E  'None                     '  ligand  38  23  .  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_B4E
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
 B4E  C02  C   CR6   0   0.002   3.5612  -0.2027  -0.0908
 B4E  C03  C   CR16  0  -0.335   3.2506   1.1324  -0.2803
 B4E  C04  C   CR6   0   0.447   1.9051   1.4878  -0.3796
 B4E  C05  C   CR16  0  -0.527   0.9221   0.5147  -0.2877
 B4E  C06  C   CR6   0   0.165   1.2493  -0.8312  -0.0927
 B4E  C07  C   CR16  0  -0.341   2.5939  -1.1914   0.0053
 B4E  C08  C   CR5   0  -0.225   0.1793  -1.8121   0.0193
 B4E  C09  C   CR15  0  -0.059   0.2387  -3.2077   0.2122
 B4E  C12  C   CR16  0   0.103  -3.1628  -2.8489   0.2064
 B4E  C13  C   CR16  0  -0.424  -3.8931  -1.7199   0.0649
 B4E  C14  C   CR6   0   0.577  -3.1982  -0.4799  -0.1293
 B4E  C16  C   CR56  0   0.625  -1.1918  -1.5542  -0.0142
 B4E  C18  C   CH2   0  -0.314  -3.1826   1.9296  -0.5166
 B4E  C19  C   CH2   0  -0.151  -2.6161   2.5119   0.7828
 B4E  C21  C   CH2   0  -0.187  -0.3785   3.3638   0.6641
 B4E  C22  C   CH2   0  -0.223   0.2919   3.2169  -0.7046
 B4E  N10  N   N     0  -0.296  -0.9436  -3.7838   0.2972
 B4E  N11  N   N     0  -0.395  -1.8115  -2.7658   0.1609
 B4E  N15  N   N     0  -0.538  -1.8864  -0.4269  -0.1643
 B4E  N17  N   NH1   0  -0.666  -3.8668   0.6755  -0.2923
 B4E  O20  O   O2    0  -0.485  -1.7603   3.6083   0.5516
 B4E  O23  O   O2    0  -0.475   1.6408   2.7968  -0.5754
 B4E  CL1  CL  CL    0  -0.111   5.2280  -0.6557   0.0333
 B4E  H1   H   HCR6  0   0.262   4.0258   1.8831  -0.3490
 B4E  H2   H   HCR6  0   0.306  -0.1226   0.7719  -0.3571
 B4E  H3   H   HCR6  0   0.233   2.8916  -2.2188   0.1630
 B4E  H4   H   HCR5  0   0.243   1.1220  -3.8234   0.2968
 B4E  H5   H   HCR6  0   0.301  -3.5882  -3.8298   0.3562
 B4E  H6   H   HCR6  0   0.263  -4.9707  -1.7701   0.1007
 B4E  H7   H   HCH2  0   0.255  -3.8940   2.6213  -0.9657
 B4E  H8   H   HCH2  0   0.241  -2.3827   1.7717  -1.2423
 B4E  H9   H   HCH2  0   0.222  -3.4443   2.8551   1.4088
 B4E  H10  H   HCH2  0   0.212  -2.0983   1.7216   1.3361
 B4E  H11  H   HCH2  0   0.212  -0.1838   2.4749   1.2759
 B4E  H12  H   HCH2  0   0.235   0.0729   4.2112   1.1871
 B4E  H13  H   HCH2  0   0.217  -0.2722   2.5412  -1.3550
 B4E  H14  H   HCH2  0   0.256   0.3310   4.1827  -1.2082
 B4E  H15  H   HNH1  0   0.375  -4.8695   0.6675  -0.2529

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
 B4E  CL1  C02  single    1.732  0.020  1.732
 B4E  C02  C07  aromatic  1.387  0.020  1.387
 B4E  C02  C03  aromatic  1.384  0.020  1.384
 B4E  C07  C06  single    1.395  0.020  1.395
 B4E  C09  N10  aromatic  1.318  0.020  1.318
 B4E  C09  C08  single    1.410  0.020  1.410
 B4E  C03  C04  single    1.395  0.020  1.395
 B4E  N10  N11  aromatic  1.345  0.020  1.345
 B4E  C06  C08  aromatic  1.456  0.020  1.456
 B4E  C06  C05  aromatic  1.399  0.020  1.399
 B4E  C08  C16  aromatic  1.395  0.020  1.395
 B4E  N11  C16  single    1.372  0.020  1.372
 B4E  N11  C12  aromatic  1.355  0.020  1.355
 B4E  C04  C05  aromatic  1.386  0.020  1.386
 B4E  C04  O23  single    1.350  0.020  1.350
 B4E  C16  N15  aromatic  1.333  0.020  1.333
 B4E  C12  C13  aromatic  1.352  0.020  1.352
 B4E  N15  C14  aromatic  1.313  0.020  1.313
 B4E  O23  C22  single    1.419  0.020  1.419
 B4E  C13  C14  single    1.435  0.020  1.435
 B4E  C22  C21  single    1.531  0.020  1.531
 B4E  C14  N17  single    1.345  0.020  1.345
 B4E  N17  C18  single    1.446  0.020  1.446
 B4E  C18  C19  single    1.532  0.020  1.532
 B4E  C21  O20  single    1.408  0.020  1.408
 B4E  O20  C19  single    1.410  0.020  1.410
 B4E  C03  H1   single    0.930  0.020  1.080
 B4E  C05  H2   single    0.930  0.020  1.080
 B4E  C07  H3   single    0.930  0.020  1.080
 B4E  C09  H4   single    0.930  0.020  1.080
 B4E  C12  H5   single    0.930  0.020  1.080
 B4E  C13  H6   single    0.930  0.020  1.080
 B4E  C18  H7   single    0.970  0.020  1.090
 B4E  C18  H8   single    0.970  0.020  1.090
 B4E  C19  H9   single    0.970  0.020  1.090
 B4E  C19  H10  single    0.970  0.020  1.090
 B4E  C21  H11  single    0.970  0.020  1.090
 B4E  C21  H12  single    0.970  0.020  1.090
 B4E  C22  H13  single    0.970  0.020  1.090
 B4E  C22  H14  single    0.970  0.020  1.090
 B4E  N17  H15  single    0.860  0.020  1.020

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
 B4E  CL1  C02  C07  118.69  3.000
 B4E  C07  C02  C03  122.74  3.000
 B4E  CL1  C02  C03  118.57  3.000
 B4E  H1   C03  C04  120.67  3.000
 B4E  H1   C03  C02  121.17  3.000
 B4E  C04  C03  C02  118.16  3.000
 B4E  O23  C04  C05  123.47  3.000
 B4E  O23  C04  C03  116.51  3.000
 B4E  C05  C04  C03  120.02  3.000
 B4E  H2   C05  C06  117.73  3.000
 B4E  H2   C05  C04  121.02  3.000
 B4E  C06  C05  C04  121.25  3.000
 B4E  C08  C06  C07  121.93  3.000
 B4E  C08  C06  C05  119.15  3.000
 B4E  C07  C06  C05  118.92  3.000
 B4E  H3   C07  C06  121.38  3.000
 B4E  H3   C07  C02  119.71  3.000
 B4E  C06  C07  C02  118.90  3.000
 B4E  C16  C08  C09  103.16  3.000
 B4E  C16  C08  C06  126.57  3.000
 B4E  C09  C08  C06  130.26  3.000
 B4E  H4   C09  N10  118.65  3.000
 B4E  H4   C09  C08  127.55  3.000
 B4E  N10  C09  C08  113.80  3.000
 B4E  H5   C12  N11  116.97  3.000
 B4E  H5   C12  C13  124.08  3.000
 B4E  N11  C12  C13  118.95  3.000
 B4E  H6   C13  C14  121.89  3.000
 B4E  H6   C13  C12  119.80  3.000
 B4E  C14  C13  C12  118.31  3.000
 B4E  N17  C14  N15  117.31  3.000
 B4E  N17  C14  C13  121.21  3.000
 B4E  N15  C14  C13  121.48  3.000
 B4E  N15  C16  N11  121.73  3.000
 B4E  N15  C16  C08  132.15  3.000
 B4E  N11  C16  C08  106.11  3.000
 B4E  H8   C18  H7   107.24  3.000
 B4E  H8   C18  N17  108.93  3.000
 B4E  H7   C18  N17  107.80  3.000
 B4E  H8   C18  C19  110.35  3.000
 B4E  H7   C18  C19  110.48  3.000
 B4E  N17  C18  C19  111.90  3.000
 B4E  H10  C19  H9   107.18  3.000
 B4E  H10  C19  O20  110.92  3.000
 B4E  H9   C19  O20  108.04  3.000
 B4E  H10  C19  C18  109.21  3.000
 B4E  H9   C19  C18  108.94  3.000
 B4E  O20  C19  C18  112.39  3.000
 B4E  H12  C21  H11  106.74  3.000
 B4E  H12  C21  O20  107.99  3.000
 B4E  H11  C21  O20  111.08  3.000
 B4E  H12  C21  C22  108.74  3.000
 B4E  H11  C21  C22  110.07  3.000
 B4E  O20  C21  C22  112.02  3.000
 B4E  H14  C22  H13  106.91  3.000
 B4E  H14  C22  O23  105.68  3.000
 B4E  H13  C22  O23  111.18  3.000
 B4E  H14  C22  C21  110.10  3.000
 B4E  H13  C22  C21  111.40  3.000
 B4E  O23  C22  C21  111.31  3.000
 B4E  N11  N10  C09  103.98  3.000
 B4E  N10  N11  C16  112.94  3.000
 B4E  C16  N11  C12  120.60  3.000
 B4E  N10  N11  C12  126.44  3.000
 B4E  C16  N15  C14  118.92  3.000
 B4E  H15  N17  C18  119.06  3.000
 B4E  H15  N17  C14  119.02  3.000
 B4E  C18  N17  C14  121.91  3.000
 B4E  C21  O20  C19  116.59  3.000
 B4E  C22  O23  C04  119.12  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
 B4E  CONST_01  C08  C06  C07  C02   180.00   0.0  0
 B4E  CONST_02  C05  C06  C07  C02     0.00   0.0  0
 B4E  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 B4E  CONST_04  C06  C07  C02  C03     0.00   0.0  0
 B4E  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 B4E  CONST_06  C07  C02  C03  C04     0.00   0.0  0
 B4E  CONST_07  C07  C06  C05  C04     0.00   0.0  0
 B4E  CONST_08  C08  C06  C05  C04   180.00   0.0  0
 B4E  CONST_09  C09  C08  C06  C05   180.00   0.0  0
 B4E  CONST_10  C16  C08  C06  C05     0.00   0.0  0
 B4E  CONST_11  N10  C09  C08  C06   180.00   0.0  0
 B4E  CONST_12  N11  C16  C08  C06   180.00   0.0  0
 B4E  CONST_13  N15  C16  C08  C06     0.00   0.0  0
 B4E  CONST_14  C09  C08  C06  C07     0.00   0.0  0
 B4E  CONST_15  C16  C08  C06  C07   180.00   0.0  0
 B4E  CONST_16  N11  N10  C09  C08     0.00   0.0  0
 B4E  CONST_17  N10  N11  C16  C08     0.00   0.0  0
 B4E  CONST_18  C12  N11  C16  C08   180.00   0.0  0
 B4E  CONST_19  C14  N15  C16  C08   180.00   0.0  0
 B4E  CONST_20  C16  N11  N10  C09     0.00   0.0  0
 B4E  CONST_21  C12  N11  N10  C09   180.00   0.0  0
 B4E  CONST_22  N11  C16  C08  C09     0.00   0.0  0
 B4E  CONST_23  N15  C16  C08  C09   180.00   0.0  0
 B4E  CONST_24  N15  C16  N11  C12     0.00   0.0  0
 B4E  CONST_25  N15  C14  C13  C12     0.00   0.0  0
 B4E  CONST_26  N10  N11  C12  C13   180.00   0.0  0
 B4E  CONST_27  C16  N11  C12  C13     0.00   0.0  0
 B4E  CONST_28  C16  N15  C14  C13     0.00   0.0  0
 B4E  CONST_29  N11  C16  N15  C14     0.00   0.0  0
 B4E  CONST_30  N11  C12  C13  C14     0.00   0.0  0
 B4E  CONST_31  N10  C09  C08  C16     0.00   0.0  0
 B4E  CONST_32  N15  C16  N11  N10   180.00   0.0  0
 B4E  CONST_33  C18  N17  C14  C13   180.00   0.0  0
 B4E  CONST_34  N15  C14  N17  C18     0.00   0.0  0
 B4E  CONST_35  CL1  C02  C03  C04   180.00   0.0  0
 B4E  CONST_36  CL1  C02  C07  C06   180.00   0.0  0
 B4E  CONST_37  H3   C07  C02  C03   180.00   0.0  0
 B4E  CONST_38  H2   C05  C04  C03   180.00   0.0  0
 B4E  CONST_39  H1   C03  C04  C05   180.00   0.0  0
 B4E  CONST_40  H4   C09  C08  C06     0.00   0.0  0
 B4E  CONST_41  H5   C12  C13  C14   180.00   0.0  0
 B4E  CONST_42  H6   C13  C12  N11   180.00   0.0  0
 B4E  CONST_43  H15  N17  C14  C13     0.00   0.0  0
 B4E  Var_01    C21  C22  O23  C04    80.97  30.0  1
 B4E  Var_02    C19  C18  N17  C14   -78.48  30.0  1
 B4E  Var_03    C22  C21  O20  C19   101.83  30.0  1
 B4E  Var_04    O20  C19  C18  N17   170.02  30.0  1
 B4E  Var_05    O23  C22  C21  O20  -172.22  30.0  1
 B4E  Var_06    H9   C19  O20  C21   136.19  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
 B4E  plan-1  C06  0.020
 B4E  plan-1  C08  0.020
 B4E  plan-1  C09  0.020
 B4E  plan-1  C12  0.020
 B4E  plan-1  C13  0.020
 B4E  plan-1  C14  0.020
 B4E  plan-1  C16  0.020
 B4E  plan-1  N10  0.020
 B4E  plan-1  N11  0.020
 B4E  plan-1  N15  0.020
 B4E  plan-1  N17  0.020
 B4E  plan-1  H4   0.020
 B4E  plan-1  H5   0.020
 B4E  plan-1  H6   0.020
 B4E  plan-2  C02  0.020
 B4E  plan-2  C03  0.020
 B4E  plan-2  C04  0.020
 B4E  plan-2  C05  0.020
 B4E  plan-2  C06  0.020
 B4E  plan-2  C07  0.020
 B4E  plan-2  C08  0.020
 B4E  plan-2  O23  0.020
 B4E  plan-2  CL1  0.020
 B4E  plan-2  H1   0.020
 B4E  plan-2  H2   0.020
 B4E  plan-2  H3   0.020
 B4E  plan-3  C14  0.020
 B4E  plan-3  C18  0.020
 B4E  plan-3  N17  0.020
 B4E  plan-3  H15  0.020

