# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 23:47:19 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1
#
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
 JZM  JZM  5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine  ligand  31  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JZM
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
 JZM  C1    C   CR66  0   0.260   2.7631   1.3401   0.0678
 JZM  C2    C   CR66  0   0.018   1.8160   0.4280   0.6031
 JZM  C3    C   CR6   0   0.458   2.0789  -0.9588   0.2619
 JZM  N4    N   N     0  -0.505   3.0828  -1.2840  -0.5270
 JZM  C5    C   CR6   0   0.524   3.8859  -0.3146  -0.9925
 JZM  N6    N   N     0  -0.528   3.7906   0.9699  -0.7228
 JZM  N7    N   NH2   0  -0.822   1.3381  -1.9773   0.7046
 JZM  C8    C   CR16  0  -0.318   2.6426   2.7187   0.3635
 JZM  C9    C   CR16  0  -0.239   1.6187   3.1850   1.1366
 JZM  C12   C   CR16  0  -0.231   0.6560   2.2978   1.6398
 JZM  C13   C   CR6   0  -0.208   0.7458   0.9498   1.3791
 JZM  N14   N   NH2   0  -0.823   4.9059  -0.7258  -1.7759
 JZM  S20   S   S2    0   0.040  -0.5442  -0.0315   2.1089
 JZM  C22   C   CR6   0  -0.095  -1.6276  -0.3536   0.7440
 JZM  C23   C   CR16  0  -0.234  -1.4757   0.2143  -0.5149
 JZM  C24   C   CR16  0  -0.197  -2.3784  -0.0816  -1.5261
 JZM  C25   C   CR6   0  -0.051  -3.4330  -0.9425  -1.2726
 JZM  CL25  CL  CL    0  -0.127  -4.5597  -1.3133  -2.5351
 JZM  C26   C   CR16  0  -0.199  -3.5984  -1.5129  -0.0193
 JZM  C27   C   CR16  0  -0.260  -2.6925  -1.2189   0.9857
 JZM  HN7   H   HNH2  0   0.422   0.6524  -1.8666   1.4318
 JZM  HN7A  H   HNH2  0   0.399   1.6495  -2.9091   0.4859
 JZM  H8    H   HCR6  0   0.263   3.3853   3.3905  -0.0466
 JZM  H9    H   HCR6  0   0.270   1.5355   4.2413   1.3556
 JZM  H12   H   HCR6  0   0.278  -0.1684   2.6756   2.2286
 JZM  HN14  H   HNH2  0   0.392   4.8679  -1.6516  -2.1655
 JZM  HN1A  H   HNH2  0   0.391   5.4122  -0.0348  -2.3019
 JZM  H23   H   HCR6  0   0.275  -0.6620   0.8943  -0.7261
 JZM  H24   H   HCR6  0   0.285  -2.2534   0.3642  -2.5036
 JZM  H26   H   HCR6  0   0.286  -4.4231  -2.1842   0.1776
 JZM  H27   H   HCR6  0   0.278  -2.8237  -1.6722   1.9606

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
 JZM  C1   C2    aromatic  1.420  0.020  1.420
 JZM  C1   N6    aromatic  1.348  0.020  1.348
 JZM  C1   C8    aromatic  1.415  0.020  1.415
 JZM  C2   C3    aromatic  1.452  0.020  1.452
 JZM  C2   C13   aromatic  1.421  0.020  1.421
 JZM  C3   N4    aromatic  1.318  0.020  1.318
 JZM  C3   N7    single    1.335  0.020  1.335
 JZM  N4   C5    aromatic  1.342  0.020  1.342
 JZM  C5   N6    aromatic  1.316  0.020  1.316
 JZM  C5   N14   single    1.350  0.020  1.350
 JZM  C8   C9    aromatic  1.365  0.020  1.365
 JZM  C9   C12   aromatic  1.403  0.020  1.403
 JZM  C12  C13   aromatic  1.376  0.020  1.376
 JZM  C13  S20   single    1.778  0.020  1.778
 JZM  S20  C22   single    1.772  0.020  1.772
 JZM  C22  C23   aromatic  1.389  0.020  1.389
 JZM  C22  C27   aromatic  1.393  0.020  1.393
 JZM  C23  C24   aromatic  1.387  0.020  1.387
 JZM  C24  C25   aromatic  1.385  0.020  1.385
 JZM  C25  CL25  single    1.732  0.020  1.732
 JZM  C25  C26   aromatic  1.387  0.020  1.387
 JZM  C26  C27   aromatic  1.385  0.020  1.385
 JZM  N7   HN7   single    0.860  0.020  1.020
 JZM  N7   HN7A  single    0.860  0.020  1.020
 JZM  C8   H8    single    0.930  0.020  1.080
 JZM  C9   H9    single    0.930  0.020  1.080
 JZM  C12  H12   single    0.930  0.020  1.080
 JZM  N14  HN14  single    0.890  0.020  1.040
 JZM  N14  HN1A  single    0.890  0.020  1.040
 JZM  C23  H23   single    0.930  0.020  1.080
 JZM  C24  H24   single    0.930  0.020  1.080
 JZM  C26  H26   single    0.930  0.020  1.080
 JZM  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
 JZM  C8    C1   N6    117.06  3.000
 JZM  C8    C1   C2    119.36  3.000
 JZM  N6    C1   C2    123.58  3.000
 JZM  C13   C2   C3    127.97  3.000
 JZM  C13   C2   C1    118.19  3.000
 JZM  C3    C2   C1    113.84  3.000
 JZM  N7    C3   N4    115.66  3.000
 JZM  N7    C3   C2    123.39  3.000
 JZM  N4    C3   C2    120.95  3.000
 JZM  C5    N4   C3    119.03  3.000
 JZM  N14   C5   N6    118.09  3.000
 JZM  N14   C5   N4    115.67  3.000
 JZM  N6    C5   N4    126.20  3.000
 JZM  C5    N6   C1    116.32  3.000
 JZM  HN7A  N7   HN7   118.04  3.000
 JZM  HN7A  N7   C3    117.56  3.000
 JZM  HN7   N7   C3    122.28  3.000
 JZM  H8    C8   C9    121.15  3.000
 JZM  H8    C8   C1    117.85  3.000
 JZM  C9    C8   C1    121.00  3.000
 JZM  H9    C9   C12   119.48  3.000
 JZM  H9    C9   C8    120.39  3.000
 JZM  C12   C9   C8    120.13  3.000
 JZM  H12   C12  C13   119.69  3.000
 JZM  H12   C12  C9    119.85  3.000
 JZM  C13   C12  C9    120.46  3.000
 JZM  S20   C13  C12   114.56  3.000
 JZM  S20   C13  C2    124.61  3.000
 JZM  C12   C13  C2    120.82  3.000
 JZM  HN1A  N14  HN14  116.71  3.000
 JZM  HN1A  N14  C5    118.34  3.000
 JZM  HN14  N14  C5    118.48  3.000
 JZM  C22   S20  C13   103.16  3.000
 JZM  C27   C22  C23   119.64  3.000
 JZM  C27   C22  S20   116.52  3.000
 JZM  C23   C22  S20   123.83  3.000
 JZM  H23   C23  C24   118.78  3.000
 JZM  H23   C23  C22   121.08  3.000
 JZM  C24   C23  C22   120.14  3.000
 JZM  H24   C24  C25   120.64  3.000
 JZM  H24   C24  C23   119.71  3.000
 JZM  C25   C24  C23   119.65  3.000
 JZM  C26   C25  CL25  119.54  3.000
 JZM  C26   C25  C24   120.79  3.000
 JZM  CL25  C25  C24   119.67  3.000
 JZM  H26   C26  C27   119.90  3.000
 JZM  H26   C26  C25   120.72  3.000
 JZM  C27   C26  C25   119.38  3.000
 JZM  H27   C27  C26   119.03  3.000
 JZM  H27   C27  C22   120.58  3.000
 JZM  C26   C27  C22   120.40  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
 JZM  CONST_01  N4    C3   C2   C1      0.00   0.0  0
 JZM  CONST_02  C12   C13  C2   C1      0.00   0.0  0
 JZM  CONST_03  N4    C5   N6   C1      0.00   0.0  0
 JZM  CONST_04  C12   C9   C8   C1      0.00   0.0  0
 JZM  CONST_05  C5    N6   C1   C2      0.00   0.0  0
 JZM  CONST_06  C9    C8   C1   C2      0.00   0.0  0
 JZM  CONST_07  C5    N4   C3   C2      0.00   0.0  0
 JZM  CONST_08  C9    C12  C13  C2      0.00   0.0  0
 JZM  CONST_09  N6    C1   C2   C3      0.00   0.0  0
 JZM  CONST_10  C8    C1   C2   C3    180.00   0.0  0
 JZM  CONST_11  C12   C13  C2   C3    180.00   0.0  0
 JZM  CONST_12  N6    C5   N4   C3      0.00   0.0  0
 JZM  CONST_13  C13   C2   C3   N4    180.00   0.0  0
 JZM  CONST_14  C8    C1   N6   C5    180.00   0.0  0
 JZM  CONST_15  C13   C2   C1   N6    180.00   0.0  0
 JZM  CONST_16  C9    C8   C1   N6    180.00   0.0  0
 JZM  CONST_17  C13   C2   C1   C8      0.00   0.0  0
 JZM  CONST_18  C13   C12  C9   C8      0.00   0.0  0
 JZM  CONST_19  C25   C24  C23  C22     0.00   0.0  0
 JZM  CONST_20  C25   C26  C27  C22     0.00   0.0  0
 JZM  CONST_21  C26   C27  C22  C23     0.00   0.0  0
 JZM  CONST_22  C26   C25  C24  C23     0.00   0.0  0
 JZM  CONST_23  C27   C22  C23  C24     0.00   0.0  0
 JZM  CONST_24  C27   C26  C25  C24     0.00   0.0  0
 JZM  CONST_25  N7    C3   C2   C1    180.00   0.0  0
 JZM  CONST_26  S20   C13  C2   C1    180.00   0.0  0
 JZM  CONST_27  N14   C5   N6   C1    180.00   0.0  0
 JZM  CONST_28  S20   C13  C2   C3      0.00   0.0  0
 JZM  CONST_29  N14   C5   N4   C3    180.00   0.0  0
 JZM  CONST_30  N7    C3   N4   C5    180.00   0.0  0
 JZM  CONST_31  C13   C2   C3   N7      0.00   0.0  0
 JZM  CONST_32  S20   C13  C12  C9    180.00   0.0  0
 JZM  CONST_33  C24   C23  C22  S20   180.00   0.0  0
 JZM  CONST_34  C26   C27  C22  S20   180.00   0.0  0
 JZM  CONST_35  CL25  C25  C24  C23   180.00   0.0  0
 JZM  CONST_36  C27   C26  C25  CL25  180.00   0.0  0
 JZM  CONST_37  H9    C9   C8   C1    180.00   0.0  0
 JZM  CONST_38  H8    C8   C1   C2    180.00   0.0  0
 JZM  CONST_39  H12   C12  C13  C2    180.00   0.0  0
 JZM  CONST_40  H24   C24  C23  C22   180.00   0.0  0
 JZM  CONST_41  H26   C26  C27  C22   180.00   0.0  0
 JZM  CONST_42  H27   C27  C22  C23   180.00   0.0  0
 JZM  CONST_43  H23   C23  C24  C25   180.00   0.0  0
 JZM  CONST_44  HN7   N7   C3   C2      0.00   0.0  0
 JZM  CONST_45  HN7A  N7   C3   C2    180.00   0.0  0
 JZM  CONST_47  HN1A  N14  C5   N4    180.00   0.0  0
 JZM  Var_01    C23   C22  S20  C13    -6.40  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
 JZM  plan-1  S20   0.020
 JZM  plan-1  C22   0.020
 JZM  plan-1  C23   0.020
 JZM  plan-1  C24   0.020
 JZM  plan-1  C25   0.020
 JZM  plan-1  CL25  0.020
 JZM  plan-1  C26   0.020
 JZM  plan-1  C27   0.020
 JZM  plan-1  H23   0.020
 JZM  plan-1  H24   0.020
 JZM  plan-1  H26   0.020
 JZM  plan-1  H27   0.020
 JZM  plan-2  C1    0.020
 JZM  plan-2  C2    0.020
 JZM  plan-2  C3    0.020
 JZM  plan-2  N4    0.020
 JZM  plan-2  C5    0.020
 JZM  plan-2  N6    0.020
 JZM  plan-2  N7    0.020
 JZM  plan-2  C8    0.020
 JZM  plan-2  C9    0.020
 JZM  plan-2  C12   0.020
 JZM  plan-2  C13   0.020
 JZM  plan-2  N14   0.020
 JZM  plan-2  S20   0.020
 JZM  plan-2  H8    0.020
 JZM  plan-2  H9    0.020
 JZM  plan-2  H12   0.020
 JZM  plan-3  C3    0.020
 JZM  plan-3  N7    0.020
 JZM  plan-3  HN7   0.020
 JZM  plan-3  HN7A  0.020
 JZM  plan-4  C5    0.020
 JZM  plan-4  N14   0.020
 JZM  plan-4  HN14  0.020
 JZM  plan-4  HN1A  0.020

