# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:35:11 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 1,3-bis(4-amino-2-methylquinolin-6-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
#
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
 NSC  NSC  1,3-bis(4-amino-2-methylquinolin-6-yl)urea  ligand  48  28  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NSC
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
 NSC  C12   C  CR16  0  -0.424  -3.3955  -0.8041  -0.1338
 NSC  C3    C  CR66  0   0.058  -4.7382  -0.4448   0.0881
 NSC  C2    C  CR6   0   0.391  -5.7568  -1.3940   0.4317
 NSC  N1    N  NH2   0  -0.855  -5.4764  -2.7186   0.5312
 NSC  C7    C  CR16  0  -0.421  -7.0377  -0.9087   0.6042
 NSC  C6    C  CR6   0   0.212  -7.3115   0.4627   0.4540
 NSC  C8    C  CH3   0  -0.735  -8.7157   0.9474   0.6582
 NSC  N5    N  N     0  -0.488  -6.3940   1.3510   0.1532
 NSC  C4    C  CR66  0   0.161  -5.1255   0.9094  -0.0290
 NSC  C9    C  CR16  0  -0.304  -4.1321   1.8527  -0.3713
 NSC  C10   C  CR16  0  -0.298  -2.8325   1.4892  -0.5943
 NSC  C11   C  CR6   0   0.389  -2.4468   0.1358  -0.4686
 NSC  N13   N  NH1   0  -0.786  -1.1474  -0.3047  -0.7420
 NSC  C14   C  C     0   0.712   0.0089   0.3827  -0.4915
 NSC  O28   O  O     0  -0.496   0.0415   1.5228  -0.0651
 NSC  N15   N  NH1   0  -0.787   1.1308  -0.3439  -0.7939
 NSC  C16   C  CR6   0   0.379   2.4442   0.0894  -0.5739
 NSC  C17   C  CR16  0  -0.411   3.3715  -0.8109  -0.1036
 NSC  C18   C  CR66  0   0.052   4.7195  -0.4450   0.0765
 NSC  C24   C  CR6   0   0.389   5.7220  -1.3561   0.5457
 NSC  N25   N  NH2   0  -0.853   5.4126  -2.6451   0.8425
 NSC  C23   C  CR16  0  -0.419   6.9948  -0.8536   0.7281
 NSC  C21   C  CR6   0   0.212   7.2798   0.4947   0.4468
 NSC  C20   C  CH3   0  -0.736   8.6768   0.9974   0.6555
 NSC  N22   N  N     0  -0.488   6.3839   1.3413  -0.0032
 NSC  C19   C  CR66  0   0.163   5.1215   0.8841  -0.1872
 NSC  C26   C  CR16  0  -0.308   4.1500   1.7853  -0.6770
 NSC  C27   C  CR16  0  -0.289   2.8520   1.4066  -0.8800
 NSC  H12   H  HCR6  0   0.258  -3.0831  -1.8387  -0.0544
 NSC  HN11  H  HNH2  0   0.398  -4.5384  -3.0098   0.7455
 NSC  HN12  H  HNH2  0   0.395  -6.1800  -3.3089   0.9433
 NSC  H7    H  HCR6  0   0.258  -7.8433  -1.5870   0.8602
 NSC  H81   H  HCH3  0   0.249  -9.0501   0.7530   1.6790
 NSC  H82   H  HCH3  0   0.246  -8.7880   2.0167   0.4711
 NSC  H83   H  HCH3  0   0.247  -9.4097   0.4311  -0.0070
 NSC  H9    H  HCR6  0   0.257  -4.4279   2.8892  -0.4736
 NSC  H10   H  HCR6  0   0.274  -2.1130   2.2402  -0.8807
 NSC  H13   H  HNH1  0   0.411  -1.0684  -1.2840  -0.9692
 NSC  H15   H  HNH1  0   0.410   1.0227  -1.3334  -0.9592
 NSC  H17   H  HCR6  0   0.258   3.0358  -1.8115   0.1410
 NSC  H251  H  HNH2  0   0.396   4.6310  -3.0778   0.3810
 NSC  H252  H  HNH2  0   0.395   6.1821  -3.2775   0.9896
 NSC  H23   H  HCR6  0   0.258   7.7880  -1.5023   1.0813
 NSC  H201  H  HCH3  0   0.249   9.3857   0.4536   0.0287
 NSC  H202  H  HCH3  0   0.246   8.7488   2.0564   0.4168
 NSC  H203  H  HCH3  0   0.248   8.9925   0.8527   1.6902
 NSC  H26   H  HCR6  0   0.257   4.4625   2.7962  -0.9062
 NSC  H27   H  HCR6  0   0.269   2.1463   2.1168  -1.2838

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
 NSC  C12  C3    aromatic  1.408  0.020  1.408
 NSC  C12  C11   aromatic  1.377  0.020  1.377
 NSC  C12  H12   single    0.930  0.020  1.080
 NSC  C3   C2    aromatic  1.434  0.020  1.434
 NSC  C3   C4    aromatic  1.413  0.020  1.413
 NSC  C2   N1    single    1.358  0.020  1.358
 NSC  C2   C7    aromatic  1.381  0.020  1.381
 NSC  N1   HN11  single    0.890  0.020  1.040
 NSC  N1   HN12  single    0.890  0.020  1.040
 NSC  C7   C6    aromatic  1.406  0.020  1.406
 NSC  C7   H7    single    0.930  0.020  1.080
 NSC  C6   C8    single    1.499  0.020  1.499
 NSC  C6   N5    aromatic  1.312  0.020  1.312
 NSC  C8   H81   single    0.970  0.020  1.090
 NSC  C8   H82   single    0.970  0.020  1.090
 NSC  C8   H83   single    0.970  0.020  1.090
 NSC  N5   C4    aromatic  1.355  0.020  1.355
 NSC  C4   C9    aromatic  1.412  0.020  1.412
 NSC  C9   C10   aromatic  1.368  0.020  1.368
 NSC  C9   H9    single    0.930  0.020  1.080
 NSC  C10  C11   aromatic  1.413  0.020  1.413
 NSC  C10  H10   single    0.930  0.020  1.080
 NSC  C11  N13   single    1.399  0.020  1.399
 NSC  N13  C14   single    1.368  0.020  1.368
 NSC  N13  H13   single    0.860  0.020  1.020
 NSC  C14  O28   double    1.218  0.020  1.218
 NSC  C14  N15   single    1.370  0.020  1.370
 NSC  N15  C16   single    1.400  0.020  1.400
 NSC  N15  H15   single    0.860  0.020  1.020
 NSC  C16  C17   aromatic  1.375  0.020  1.375
 NSC  C16  C27   aromatic  1.412  0.020  1.412
 NSC  C17  C18   aromatic  1.408  0.020  1.408
 NSC  C17  H17   single    0.930  0.020  1.080
 NSC  C18  C24   aromatic  1.434  0.020  1.434
 NSC  C18  C19   aromatic  1.413  0.020  1.413
 NSC  C24  N25   single    1.359  0.020  1.359
 NSC  C24  C23   aromatic  1.380  0.020  1.380
 NSC  N25  H251  single    0.890  0.020  1.040
 NSC  N25  H252  single    0.890  0.020  1.040
 NSC  C23  C21   aromatic  1.406  0.020  1.406
 NSC  C23  H23   single    0.930  0.020  1.080
 NSC  C21  C20   single    1.499  0.020  1.499
 NSC  C21  N22   aromatic  1.312  0.020  1.312
 NSC  C20  H201  single    0.970  0.020  1.090
 NSC  C20  H202  single    0.970  0.020  1.090
 NSC  C20  H203  single    0.970  0.020  1.090
 NSC  N22  C19   aromatic  1.355  0.020  1.355
 NSC  C19  C26   aromatic  1.413  0.020  1.413
 NSC  C26  C27   aromatic  1.367  0.020  1.367
 NSC  C26  H26   single    0.930  0.020  1.080
 NSC  C27  H27   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
 NSC  H12   C12  C11   118.10  3.000
 NSC  H12   C12  C3    120.47  3.000
 NSC  C11   C12  C3    121.43  3.000
 NSC  C4    C3   C2    117.35  3.000
 NSC  C4    C3   C12   119.53  3.000
 NSC  C2    C3   C12   123.12  3.000
 NSC  C7    C2   N1    121.70  3.000
 NSC  C7    C2   C3    117.15  3.000
 NSC  N1    C2   C3    121.10  3.000
 NSC  HN12  N1   HN11  113.26  3.000
 NSC  HN12  N1   C2    117.24  3.000
 NSC  HN11  N1   C2    119.41  3.000
 NSC  H7    C7   C6    119.40  3.000
 NSC  H7    C7   C2    119.94  3.000
 NSC  C6    C7   C2    120.66  3.000
 NSC  N5    C6   C8    117.85  3.000
 NSC  N5    C6   C7    123.27  3.000
 NSC  C8    C6   C7    118.88  3.000
 NSC  H83   C8   H82   108.54  3.000
 NSC  H83   C8   H81   106.92  3.000
 NSC  H82   C8   H81   108.38  3.000
 NSC  H83   C8   C6    111.08  3.000
 NSC  H82   C8   C6    110.89  3.000
 NSC  H81   C8   C6    110.90  3.000
 NSC  C4    N5   C6    117.69  3.000
 NSC  C9    C4   N5    118.25  3.000
 NSC  C9    C4   C3    117.86  3.000
 NSC  N5    C4   C3    123.88  3.000
 NSC  H9    C9   C10   119.91  3.000
 NSC  H9    C9   C4    118.05  3.000
 NSC  C10   C9   C4    122.03  3.000
 NSC  H10   C10  C11   120.56  3.000
 NSC  H10   C10  C9    119.47  3.000
 NSC  C11   C10  C9    119.96  3.000
 NSC  N13   C11  C10   122.53  3.000
 NSC  N13   C11  C12   118.20  3.000
 NSC  C10   C11  C12   119.17  3.000
 NSC  H13   N13  C14   117.57  3.000
 NSC  H13   N13  C11   115.00  3.000
 NSC  C14   N13  C11   126.22  3.000
 NSC  N15   C14  O28   123.49  3.000
 NSC  N15   C14  N13   112.65  3.000
 NSC  O28   C14  N13   123.85  3.000
 NSC  H15   N15  C16   115.45  3.000
 NSC  H15   N15  C14   117.93  3.000
 NSC  C16   N15  C14   124.68  3.000
 NSC  C27   C16  C17   119.34  3.000
 NSC  C27   C16  N15   121.69  3.000
 NSC  C17   C16  N15   118.91  3.000
 NSC  H17   C17  C18   120.51  3.000
 NSC  H17   C17  C16   118.23  3.000
 NSC  C18   C17  C16   121.26  3.000
 NSC  C19   C18  C24   117.37  3.000
 NSC  C19   C18  C17   119.52  3.000
 NSC  C24   C18  C17   123.10  3.000
 NSC  C23   C24  N25   121.77  3.000
 NSC  C23   C24  C18   117.17  3.000
 NSC  N25   C24  C18   121.01  3.000
 NSC  H252  N25  H251  113.01  3.000
 NSC  H252  N25  C24   116.99  3.000
 NSC  H251  N25  C24   119.02  3.000
 NSC  H23   C23  C21   119.38  3.000
 NSC  H23   C23  C24   119.99  3.000
 NSC  C21   C23  C24   120.62  3.000
 NSC  N22   C21  C20   117.88  3.000
 NSC  N22   C21  C23   123.28  3.000
 NSC  C20   C21  C23   118.84  3.000
 NSC  H203  C20  H202  108.54  3.000
 NSC  H203  C20  H201  106.89  3.000
 NSC  H202  C20  H201  108.42  3.000
 NSC  H203  C20  C21   110.92  3.000
 NSC  H202  C20  C21   110.95  3.000
 NSC  H201  C20  C21   110.99  3.000
 NSC  C19   N22  C21   117.71  3.000
 NSC  C26   C19  N22   118.20  3.000
 NSC  C26   C19  C18   117.96  3.000
 NSC  N22   C19  C18   123.84  3.000
 NSC  H26   C26  C27   120.08  3.000
 NSC  H26   C26  C19   118.07  3.000
 NSC  C27   C26  C19   121.85  3.000
 NSC  H27   C27  C26   119.60  3.000
 NSC  H27   C27  C16   120.38  3.000
 NSC  C26   C27  C16   120.01  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
 NSC  CONST_01  C7    C2   C3   C12  180.00   0.0  0
 NSC  CONST_02  N5    C4   C3   C12  180.00   0.0  0
 NSC  CONST_03  C9    C4   C3   C12    0.00   0.0  0
 NSC  CONST_04  C9    C10  C11  C12    0.00   0.0  0
 NSC  CONST_05  C10   C11  C12  C3     0.00   0.0  0
 NSC  CONST_06  C6    C7   C2   C3     0.00   0.0  0
 NSC  CONST_07  C6    N5   C4   C3     0.00   0.0  0
 NSC  CONST_08  C10   C9   C4   C3     0.00   0.0  0
 NSC  CONST_09  C11   C12  C3   C2   180.00   0.0  0
 NSC  CONST_10  N5    C4   C3   C2     0.00   0.0  0
 NSC  CONST_11  C9    C4   C3   C2   180.00   0.0  0
 NSC  CONST_12  N5    C6   C7   C2     0.00   0.0  0
 NSC  CONST_13  C4    C3   C2   C7     0.00   0.0  0
 NSC  CONST_14  C4    N5   C6   C7     0.00   0.0  0
 NSC  CONST_15  C9    C4   N5   C6   180.00   0.0  0
 NSC  CONST_16  C10   C9   C4   N5   180.00   0.0  0
 NSC  CONST_17  C11   C12  C3   C4     0.00   0.0  0
 NSC  CONST_18  C11   C10  C9   C4     0.00   0.0  0
 NSC  CONST_19  C24   C18  C17  C16  180.00   0.0  0
 NSC  CONST_20  C19   C18  C17  C16    0.00   0.0  0
 NSC  CONST_21  C19   C26  C27  C16    0.00   0.0  0
 NSC  CONST_22  C26   C27  C16  C17    0.00   0.0  0
 NSC  CONST_23  C23   C24  C18  C17  180.00   0.0  0
 NSC  CONST_24  N22   C19  C18  C17  180.00   0.0  0
 NSC  CONST_25  C26   C19  C18  C17    0.00   0.0  0
 NSC  CONST_26  C27   C16  C17  C18    0.00   0.0  0
 NSC  CONST_27  C21   C23  C24  C18    0.00   0.0  0
 NSC  CONST_28  C21   N22  C19  C18    0.00   0.0  0
 NSC  CONST_29  C27   C26  C19  C18    0.00   0.0  0
 NSC  CONST_30  N22   C19  C18  C24    0.00   0.0  0
 NSC  CONST_31  C26   C19  C18  C24  180.00   0.0  0
 NSC  CONST_32  N22   C21  C23  C24    0.00   0.0  0
 NSC  CONST_33  C19   C18  C24  C23    0.00   0.0  0
 NSC  CONST_34  C19   N22  C21  C23    0.00   0.0  0
 NSC  CONST_35  C26   C19  N22  C21  180.00   0.0  0
 NSC  CONST_36  C27   C26  C19  N22  180.00   0.0  0
 NSC  CONST_37  N1    C2   C3   C12    0.00   0.0  0
 NSC  CONST_38  N13   C11  C12  C3   180.00   0.0  0
 NSC  CONST_39  C8    C6   C7   C2   180.00   0.0  0
 NSC  CONST_40  C4    C3   C2   N1   180.00   0.0  0
 NSC  CONST_41  C6    C7   C2   N1   180.00   0.0  0
 NSC  CONST_42  C4    N5   C6   C8   180.00   0.0  0
 NSC  CONST_43  N13   C11  C10  C9   180.00   0.0  0
 NSC  CONST_44  C18   C17  C16  N15  180.00   0.0  0
 NSC  CONST_45  C26   C27  C16  N15  180.00   0.0  0
 NSC  CONST_46  N25   C24  C18  C17    0.00   0.0  0
 NSC  CONST_47  C20   C21  C23  C24  180.00   0.0  0
 NSC  CONST_48  C19   C18  C24  N25  180.00   0.0  0
 NSC  CONST_49  C21   C23  C24  N25  180.00   0.0  0
 NSC  CONST_50  C19   N22  C21  C20  180.00   0.0  0
 NSC  CONST_51  H10   C10  C11  C12  180.00   0.0  0
 NSC  CONST_52  H7    C7   C2   C3   180.00   0.0  0
 NSC  CONST_53  H9    C9   C4   C3   180.00   0.0  0
 NSC  CONST_54  H12   C12  C3   C2     0.00   0.0  0
 NSC  CONST_55  H26   C26  C27  C16  180.00   0.0  0
 NSC  CONST_56  H27   C27  C16  C17  180.00   0.0  0
 NSC  CONST_57  H23   C23  C24  C18  180.00   0.0  0
 NSC  CONST_58  H17   C17  C18  C24    0.00   0.0  0
 NSC  CONST_65  HN12  N1   C2   C3   180.00   0.0  0
 NSC  CONST_68  H252  N25  C24  C18  180.00   0.0  0
 NSC  CONST_69  O28   C14  N13  C11    0.00   0.0  0
 NSC  CONST_70  C16   N15  C14  O28    0.00   0.0  0
 NSC  CONST_71  N15   C14  N13  C11  180.00   0.0  0
 NSC  CONST_72  C16   N15  C14  N13  180.00   0.0  0
 NSC  Var_01    H81   C8   C6   C7    61.84  30.0  2
 NSC  Var_02    H201  C20  C21  C23   60.40  30.0  2

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
 NSC  plan-1  C12   0.020
 NSC  plan-1  C3    0.020
 NSC  plan-1  C2    0.020
 NSC  plan-1  N1    0.020
 NSC  plan-1  C7    0.020
 NSC  plan-1  C6    0.020
 NSC  plan-1  C8    0.020
 NSC  plan-1  N5    0.020
 NSC  plan-1  C4    0.020
 NSC  plan-1  C9    0.020
 NSC  plan-1  C10   0.020
 NSC  plan-1  C11   0.020
 NSC  plan-1  N13   0.020
 NSC  plan-1  H12   0.020
 NSC  plan-1  H7    0.020
 NSC  plan-1  H9    0.020
 NSC  plan-1  H10   0.020
 NSC  plan-2  N15   0.020
 NSC  plan-2  C16   0.020
 NSC  plan-2  C17   0.020
 NSC  plan-2  C18   0.020
 NSC  plan-2  C24   0.020
 NSC  plan-2  N25   0.020
 NSC  plan-2  C23   0.020
 NSC  plan-2  C21   0.020
 NSC  plan-2  C20   0.020
 NSC  plan-2  N22   0.020
 NSC  plan-2  C19   0.020
 NSC  plan-2  C26   0.020
 NSC  plan-2  C27   0.020
 NSC  plan-2  H17   0.020
 NSC  plan-2  H23   0.020
 NSC  plan-2  H26   0.020
 NSC  plan-2  H27   0.020
 NSC  plan-3  C11   0.020
 NSC  plan-3  N13   0.020
 NSC  plan-3  C14   0.020
 NSC  plan-3  O28   0.020
 NSC  plan-3  N15   0.020
 NSC  plan-3  C16   0.020
 NSC  plan-3  H13   0.020
 NSC  plan-3  H15   0.020
 NSC  plan-4  C2    0.020
 NSC  plan-4  N1    0.020
 NSC  plan-4  HN11  0.020
 NSC  plan-4  HN12  0.020
 NSC  plan-5  C24   0.020
 NSC  plan-5  N25   0.020
 NSC  plan-5  H251  0.020
 NSC  plan-5  H252  0.020

