# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 22:08:24 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 9-ethyl-7-methoxy-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1c2nc(OC)ccc2n3c(C)cnc3c4cccnc14
#
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
 UKC  UKC  9-ethyl-7-methoxy-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepine  ligand  40  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UKC
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
 UKC  C1    C  CR6   0   0.536  -0.1315   0.3331  -2.9249
 UKC  O     O  O2    0  -0.469  -0.6783   0.2678  -4.1363
 UKC  C     C  CH3   0  -0.418  -1.8645  -0.4996  -4.2963
 UKC  C2    C  CR16  0  -0.410   1.0398   1.0840  -2.7814
 UKC  C3    C  CR16  0  -0.153   1.6263   1.1011  -1.5380
 UKC  C4    C  C     0   0.193   1.0646   0.3760  -0.4887
 UKC  N1    N  N     0  -0.606   1.6995   0.2929   0.7639
 UKC  C5    C  CR5   0   0.258   3.0445   0.1041   1.0040
 UKC  C6    C  CH3   0  -0.750   4.0651  -0.1754  -0.0378
 UKC  C7    C  CR15  0  -0.261   3.1648   0.1932   2.3624
 UKC  N4    N  N     0  -0.443   1.9567   0.4196   2.9496
 UKC  C8    C  C     0   0.452   1.0914   0.4665   1.9705
 UKC  C9    C  C     0  -0.098  -0.3431   0.6468   2.1302
 UKC  C10   C  CR16  0  -0.177  -0.8375   1.4472   3.1521
 UKC  C11   C  CR16  0  -0.338  -2.2014   1.4954   3.3890
 UKC  C12   C  CR16  0  -0.059  -3.0232   0.7209   2.5894
 UKC  N2    N  N     0  -0.423  -2.5689  -0.0347   1.5964
 UKC  C13   C  C     0   0.426  -1.2698  -0.0757   1.3610
 UKC  N3    N  N     0  -0.564  -0.8264  -0.9145   0.3228
 UKC  C14   C  C     0   0.418  -0.1456  -0.2696  -0.7200
 UKC  N     N  N     0  -0.467  -0.7095  -0.2839  -1.9192
 UKC  C15   C  CH2   0  -0.285  -1.6869  -2.0408  -0.0409
 UKC  C16   C  CH3   0  -0.684  -0.8932  -3.1653  -0.6821
 UKC  H1    H  HCH3  0   0.248  -2.1136  -0.4437  -5.3526
 UKC  H2A   H  HCH3  0   0.233  -1.7126  -1.5420  -4.0137
 UKC  H3A   H  HCH3  0   0.232  -2.6887  -0.0959  -3.7073
 UKC  H2    H  HCR6  0   0.281   1.4649   1.6270  -3.6135
 UKC  H3    H  HCR6  0   0.294   2.5292   1.6752  -1.3825
 UKC  H61   H  HCH3  0   0.257   4.4040   0.7257  -0.5514
 UKC  H62   H  HCH3  0   0.270   4.9379  -0.6265   0.4310
 UKC  H63   H  HCH3  0   0.257   3.6976  -0.8684  -0.7955
 UKC  H7    H  HCR5  0   0.257   4.0694   0.0829   2.9415
 UKC  H10   H  HCR6  0   0.270  -0.1486   2.0114   3.7668
 UKC  H11   H  HCR6  0   0.273  -2.6153   2.1055   4.1791
 UKC  H12   H  HCR6  0   0.268  -4.0951   0.7081   2.7504
 UKC  H151  H  HCH2  0   0.232  -2.5074  -1.7321  -0.6924
 UKC  H152  H  HCH2  0   0.246  -2.1343  -2.4009   0.8837
 UKC  H161  H  HCH3  0   0.238  -1.5431  -4.0287  -0.8256
 UKC  H162  H  HCH3  0   0.236  -0.4969  -2.8876  -1.6578
 UKC  H163  H  HCH3  0   0.228  -0.0621  -3.4727  -0.0466

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
 UKC  C1   O     single    1.331  0.020  1.331
 UKC  C1   C2    aromatic  1.399  0.020  1.399
 UKC  C1   N     aromatic  1.314  0.020  1.314
 UKC  O    C     single    1.422  0.020  1.422
 UKC  C    H1    single    0.970  0.020  1.090
 UKC  C    H2A   single    0.970  0.020  1.090
 UKC  C    H3A   single    0.970  0.020  1.090
 UKC  C2   C3    aromatic  1.375  0.020  1.375
 UKC  C2   H2    single    0.930  0.020  1.080
 UKC  C3   C4    aromatic  1.394  0.020  1.394
 UKC  C3   H3    single    0.930  0.020  1.080
 UKC  C4   N1    aromatic  1.407  0.020  1.407
 UKC  C4   C14   aromatic  1.391  0.020  1.391
 UKC  N1   C5    aromatic  1.379  0.020  1.379
 UKC  N1   C8    aromatic  1.362  0.020  1.362
 UKC  C5   C6    single    1.485  0.020  1.485
 UKC  C5   C7    aromatic  1.367  0.020  1.367
 UKC  C6   H61   single    0.970  0.020  1.090
 UKC  C6   H62   single    0.970  0.020  1.090
 UKC  C6   H63   single    0.970  0.020  1.090
 UKC  C7   N4    aromatic  1.362  0.020  1.362
 UKC  C7   H7    single    0.930  0.020  1.080
 UKC  N4   C8    aromatic  1.307  0.020  1.307
 UKC  C8   C9    aromatic  1.455  0.020  1.455
 UKC  C9   C10   aromatic  1.389  0.020  1.389
 UKC  C9   C13   aromatic  1.404  0.020  1.404
 UKC  C10  C11   aromatic  1.385  0.020  1.385
 UKC  C10  H10   single    0.930  0.020  1.080
 UKC  C11  C12   aromatic  1.384  0.020  1.384
 UKC  C11  H11   single    0.930  0.020  1.080
 UKC  C12  N2    aromatic  1.328  0.020  1.328
 UKC  C12  H12   single    0.930  0.020  1.080
 UKC  N2   C13   aromatic  1.321  0.020  1.321
 UKC  C13  N3    single    1.406  0.020  1.406
 UKC  N3   C14   single    1.402  0.020  1.402
 UKC  N3   C15   single    1.463  0.020  1.463
 UKC  C14  N     aromatic  1.325  0.020  1.325
 UKC  C15  C16   single    1.518  0.020  1.518
 UKC  C15  H151  single    0.970  0.020  1.090
 UKC  C15  H152  single    0.970  0.020  1.090
 UKC  C16  H161  single    0.970  0.020  1.090
 UKC  C16  H162  single    0.970  0.020  1.090
 UKC  C16  H163  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
 UKC  N     C1   C2    122.82  3.000
 UKC  N     C1   O     119.54  3.000
 UKC  C2    C1   O     117.63  3.000
 UKC  C     O    C1    118.15  3.000
 UKC  H3A   C    H2A   108.62  3.000
 UKC  H3A   C    H1    109.43  3.000
 UKC  H2A   C    H1    109.44  3.000
 UKC  H3A   C    O     111.71  3.000
 UKC  H2A   C    O     111.74  3.000
 UKC  H1    C    O     105.83  3.000
 UKC  H2    C2   C3    121.48  3.000
 UKC  H2    C2   C1    121.34  3.000
 UKC  C3    C2   C1    117.17  3.000
 UKC  H3    C3   C4    120.30  3.000
 UKC  H3    C3   C2    119.53  3.000
 UKC  C4    C3   C2    120.16  3.000
 UKC  C14   C4   N1    120.89  3.000
 UKC  C14   C4   C3    117.83  3.000
 UKC  N1    C4   C3    121.28  3.000
 UKC  C8    N1   C5    107.37  3.000
 UKC  C8    N1   C4    125.43  3.000
 UKC  C5    N1   C4    127.10  3.000
 UKC  C7    C5   C6    130.48  3.000
 UKC  C7    C5   N1    104.47  3.000
 UKC  C6    C5   N1    125.02  3.000
 UKC  H63   C6   H62   107.83  3.000
 UKC  H63   C6   H61   107.60  3.000
 UKC  H62   C6   H61   107.21  3.000
 UKC  H63   C6   C5    112.05  3.000
 UKC  H62   C6   C5    109.08  3.000
 UKC  H61   C6   C5    112.84  3.000
 UKC  H7    C7   N4    121.93  3.000
 UKC  H7    C7   C5    126.88  3.000
 UKC  N4    C7   C5    111.18  3.000
 UKC  C8    N4   C7    105.67  3.000
 UKC  C9    C8   N4    125.09  3.000
 UKC  C9    C8   N1    123.59  3.000
 UKC  N4    C8   N1    111.30  3.000
 UKC  C13   C9   C10   117.68  3.000
 UKC  C13   C9   C8    121.79  3.000
 UKC  C10   C9   C8    120.21  3.000
 UKC  H10   C10  C11   120.77  3.000
 UKC  H10   C10  C9    119.46  3.000
 UKC  C11   C10  C9    119.76  3.000
 UKC  H11   C11  C12   120.73  3.000
 UKC  H11   C11  C10   121.45  3.000
 UKC  C12   C11  C10   117.81  3.000
 UKC  H12   C12  N2    116.27  3.000
 UKC  H12   C12  C11   120.54  3.000
 UKC  N2    C12  C11   123.19  3.000
 UKC  C13   N2   C12   119.17  3.000
 UKC  N3    C13  N2    117.39  3.000
 UKC  N3    C13  C9    120.20  3.000
 UKC  N2    C13  C9    122.37  3.000
 UKC  C15   N3   C14   117.04  3.000
 UKC  C15   N3   C13   117.20  3.000
 UKC  C14   N3   C13   115.32  3.000
 UKC  N     C14  N3    117.47  3.000
 UKC  N     C14  C4    121.72  3.000
 UKC  N3    C14  C4    120.80  3.000
 UKC  C14   N    C1    120.03  3.000
 UKC  H152  C15  H151  106.94  3.000
 UKC  H152  C15  C16   109.18  3.000
 UKC  H151  C15  C16   110.49  3.000
 UKC  H152  C15  N3    106.57  3.000
 UKC  H151  C15  N3    111.87  3.000
 UKC  C16   C15  N3    111.57  3.000
 UKC  H163  C16  H162  108.46  3.000
 UKC  H163  C16  H161  107.93  3.000
 UKC  H162  C16  H161  107.52  3.000
 UKC  H163  C16  C15   111.16  3.000
 UKC  H162  C16  C15   112.31  3.000
 UKC  H161  C16  C15   109.30  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
 UKC  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 UKC  CONST_02  C4    C14  N    C1      0.00   0.0  0
 UKC  CONST_03  C14   N    C1   C2      0.00   0.0  0
 UKC  CONST_04  N1    C4   C3   C2    180.00   0.0  0
 UKC  CONST_05  C14   C4   C3   C2      0.00   0.0  0
 UKC  CONST_06  N     C1   C2   C3      0.00   0.0  0
 UKC  CONST_09  N     C14  C4   C3      0.00   0.0  0
 UKC  CONST_10  C7    C5   N1   C4    180.00   0.0  0
 UKC  CONST_11  N4    C8   N1   C4    180.00   0.0  0
 UKC  CONST_12  C9    C8   N1   C4      0.00   0.0  0
 UKC  CONST_13  N     C14  C4   N1    180.00   0.0  0
 UKC  CONST_14  N4    C7   C5   N1      0.00   0.0  0
 UKC  CONST_15  C7    N4   C8   N1      0.00   0.0  0
 UKC  CONST_19  N4    C8   N1   C5      0.00   0.0  0
 UKC  CONST_20  C9    C8   N1   C5    180.00   0.0  0
 UKC  CONST_21  C8    N4   C7   C5      0.00   0.0  0
 UKC  CONST_22  C8    N1   C5   C7      0.00   0.0  0
 UKC  CONST_23  C9    C8   N4   C7    180.00   0.0  0
 UKC  CONST_27  C11   C10  C9   C8    180.00   0.0  0
 UKC  CONST_28  N2    C13  C9   C8    180.00   0.0  0
 UKC  CONST_29  C12   C11  C10  C9      0.00   0.0  0
 UKC  CONST_30  C12   N2   C13  C9      0.00   0.0  0
 UKC  CONST_31  N2    C13  C9   C10     0.00   0.0  0
 UKC  CONST_32  N2    C12  C11  C10     0.00   0.0  0
 UKC  CONST_33  C13   C9   C10  C11     0.00   0.0  0
 UKC  CONST_34  C13   N2   C12  C11     0.00   0.0  0
 UKC  CONST_35  C3    C2   C1   O     180.00   0.0  0
 UKC  CONST_36  C14   N    C1   O     180.00   0.0  0
 UKC  CONST_37  C6    C5   N1   C4      0.00   0.0  0
 UKC  CONST_38  C8    N1   C5   C6    180.00   0.0  0
 UKC  CONST_39  N4    C7   C5   C6    180.00   0.0  0
 UKC  CONST_40  H3    C3   C2   C1    180.00   0.0  0
 UKC  CONST_41  H2    C2   C3   C4    180.00   0.0  0
 UKC  CONST_42  H7    C7   C5   N1    180.00   0.0  0
 UKC  CONST_43  H10   C10  C9   C8      0.00   0.0  0
 UKC  CONST_44  H11   C11  C10  C9    180.00   0.0  0
 UKC  CONST_45  H12   C12  C11  C10   180.00   0.0  0
 UKC  Var_01    C13   N3   C14  C4     63.68  30.0  1
 UKC  Var_02    C14   N3   C13  C9    -62.17  30.0  1
 UKC  Var_03    C2    C1   O    C     179.61  30.0  2
 UKC  Var_04    C16   C15  N3   C13  -155.09  30.0  3
 UKC  Var_05    H61   C6   C5   N1     81.25  30.0  2
 UKC  Var_06    H1    C    O    C1   -178.12  30.0  3
 UKC  Var_07    H161  C16  C15  N3    173.11  30.0  3

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
 UKC  plan-1  C4   0.020
 UKC  plan-1  N1   0.020
 UKC  plan-1  C5   0.020
 UKC  plan-1  C6   0.020
 UKC  plan-1  C7   0.020
 UKC  plan-1  N4   0.020
 UKC  plan-1  C8   0.020
 UKC  plan-1  C9   0.020
 UKC  plan-1  H7   0.020
 UKC  plan-2  C1   0.020
 UKC  plan-2  O    0.020
 UKC  plan-2  C2   0.020
 UKC  plan-2  C3   0.020
 UKC  plan-2  C4   0.020
 UKC  plan-2  N1   0.020
 UKC  plan-2  N3   0.020
 UKC  plan-2  C14  0.020
 UKC  plan-2  N    0.020
 UKC  plan-2  H2   0.020
 UKC  plan-2  H3   0.020
 UKC  plan-3  C8   0.020
 UKC  plan-3  C9   0.020
 UKC  plan-3  C10  0.020
 UKC  plan-3  C11  0.020
 UKC  plan-3  C12  0.020
 UKC  plan-3  N2   0.020
 UKC  plan-3  C13  0.020
 UKC  plan-3  N3   0.020
 UKC  plan-3  H10  0.020
 UKC  plan-3  H11  0.020
 UKC  plan-3  H12  0.020

