# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:09:34 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 7-(1-ethylpropyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23
#
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
 GW3  GW3  7-(1-ethylpropyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine  ligand  39  20  .  2021-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GW3
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
 GW3  C1    C  CR66  0   0.229   1.0176   0.0743  -1.8880
 GW3  C2    C  CR66  0  -0.113  -0.3567   0.1115  -1.5748
 GW3  C3    C  CR6   0   0.430  -1.2282   0.1431  -2.7092
 GW3  N4    N  N     0  -0.503  -0.7670   0.0563  -3.9400
 GW3  C5    C  CR6   0   0.504   0.5644  -0.0271  -4.1083
 GW3  N6    N  N     0  -0.524   1.4736   0.0035  -3.1602
 GW3  N7    N  NH2   0  -0.828  -2.5667   0.2410  -2.5661
 GW3  C8    C  CR16  0  -0.358   1.9797   0.1046  -0.8408
 GW3  C9    C  CR16  0  -0.284   1.6062   0.1499   0.4724
 GW3  C12   C  CR56  0   0.336   0.2380   0.1520   0.7853
 GW3  C13   C  CR56  0   0.084  -0.7581   0.1180  -0.2083
 GW3  C14   C  CR15  0  -0.494  -2.0018   0.0745   0.4852
 GW3  C15   C  CR15  0  -0.019  -1.7126   0.0973   1.8248
 GW3  N16   N  NR5   0  -0.516  -0.3690   0.1539   2.0129
 GW3  N19   N  NH2   0  -0.828   0.9881  -0.0904  -5.3993
 GW3  C25   C  CH1   0  -0.114   0.2974   0.1242   3.3101
 GW3  C27   C  CH2   0  -0.422  -0.1619   1.3028   4.1702
 GW3  C30   C  CH3   0  -0.673   0.6560   1.4730   5.4429
 GW3  C34   C  CH2   0  -0.421   0.1057  -1.2328   3.9864
 GW3  C37   C  CH3   0  -0.666   0.5087  -2.4107   3.1112
 GW3  HN71  H  HNH2  0   0.393  -3.0909   0.4228  -3.4070
 GW3  HN72  H  HNH2  0   0.406  -2.9468   0.6636  -1.7378
 GW3  H8    H  HCR6  0   0.250   3.0273   0.0858  -1.1116
 GW3  H9    H  HCR6  0   0.271   2.3610   0.1688   1.2473
 GW3  H14   H  HCR5  0   0.241  -3.0023   0.0023   0.0921
 GW3  H15   H  HCR5  0   0.289  -2.3931   0.0723   2.6609
 GW3  HN91  H  HNH2  0   0.384   0.3187  -0.3934  -6.0861
 GW3  HN92  H  HNH2  0   0.383   1.9332  -0.3971  -5.5555
 GW3  H25   H  HCH1  0   0.256   1.3632   0.2565   3.1086
 GW3  H271  H  HCH2  0   0.226  -1.2185   1.1835   4.4274
 GW3  H272  H  HCH2  0   0.240  -0.0893   2.2129   3.5696
 GW3  H301  H  HCH3  0   0.238   0.3403   2.3678   5.9791
 GW3  H302  H  HCH3  0   0.229   0.5428   0.6298   6.1238
 GW3  H303  H  HCH3  0   0.224   1.7187   1.5814   5.2187
 GW3  H341  H  HCH2  0   0.242   0.7050  -1.2405   4.8984
 GW3  H342  H  HCH2  0   0.223  -0.9368  -1.3391   4.3028
 GW3  H371  H  HCH3  0   0.237   0.4428  -3.3442   3.6703
 GW3  H372  H  HCH3  0   0.227  -0.1355  -2.5064   2.2370
 GW3  H373  H  HCH3  0   0.221   1.5370  -2.3115   2.7583

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
 GW3  C1   C2    aromatic  1.410  0.020  1.410
 GW3  C1   N6    aromatic  1.353  0.020  1.353
 GW3  C1   C8    aromatic  1.422  0.020  1.422
 GW3  C2   C3    aromatic  1.431  0.020  1.431
 GW3  C2   C13   aromatic  1.424  0.020  1.424
 GW3  C3   N4    aromatic  1.317  0.020  1.317
 GW3  C3   N7    single    1.350  0.020  1.350
 GW3  N4   C5    aromatic  1.345  0.020  1.345
 GW3  C5   N6    aromatic  1.314  0.020  1.314
 GW3  C5   N19   single    1.360  0.020  1.360
 GW3  N7   HN71  single    0.890  0.020  1.040
 GW3  N7   HN72  single    0.890  0.020  1.040
 GW3  C8   C9    aromatic  1.366  0.020  1.366
 GW3  C8   H8    single    0.930  0.020  1.080
 GW3  C9   C12   aromatic  1.404  0.020  1.404
 GW3  C9   H9    single    0.930  0.020  1.080
 GW3  C12  C13   aromatic  1.407  0.020  1.407
 GW3  C12  N16   aromatic  1.369  0.020  1.369
 GW3  C13  C14   aromatic  1.425  0.020  1.425
 GW3  C14  C15   aromatic  1.371  0.020  1.371
 GW3  C14  H14   single    0.930  0.020  1.080
 GW3  C15  N16   aromatic  1.358  0.020  1.358
 GW3  C15  H15   single    0.930  0.020  1.080
 GW3  N16  C25   single    1.459  0.020  1.459
 GW3  N19  HN91  single    0.890  0.020  1.040
 GW3  N19  HN92  single    0.890  0.020  1.040
 GW3  C25  C27   single    1.530  0.020  1.530
 GW3  C25  C34   single    1.528  0.020  1.528
 GW3  C25  H25   single    0.970  0.020  1.090
 GW3  C27  C30   single    1.522  0.020  1.522
 GW3  C27  H271  single    0.970  0.020  1.090
 GW3  C27  H272  single    0.970  0.020  1.090
 GW3  C30  H301  single    0.970  0.020  1.090
 GW3  C30  H302  single    0.970  0.020  1.090
 GW3  C30  H303  single    0.970  0.020  1.090
 GW3  C34  C37   single    1.522  0.020  1.522
 GW3  C34  H341  single    0.970  0.020  1.090
 GW3  C34  H342  single    0.970  0.020  1.090
 GW3  C37  H371  single    0.970  0.020  1.090
 GW3  C37  H372  single    0.970  0.020  1.090
 GW3  C37  H373  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
 GW3  C8    C1   N6    117.73  3.000
 GW3  C8    C1   C2    119.68  3.000
 GW3  N6    C1   C2    122.59  3.000
 GW3  C13   C2   C3    126.08  3.000
 GW3  C13   C2   C1    119.20  3.000
 GW3  C3    C2   C1    114.72  3.000
 GW3  N7    C3   N4    116.81  3.000
 GW3  N7    C3   C2    121.44  3.000
 GW3  N4    C3   C2    121.74  3.000
 GW3  C5    N4   C3    117.89  3.000
 GW3  N19   C5   N6    118.06  3.000
 GW3  N19   C5   N4    115.48  3.000
 GW3  N6    C5   N4    126.40  3.000
 GW3  C5    N6   C1    116.51  3.000
 GW3  HN72  N7   HN71  114.54  3.000
 GW3  HN72  N7   C3    119.55  3.000
 GW3  HN71  N7   C3    116.15  3.000
 GW3  H8    C8   C9    120.38  3.000
 GW3  H8    C8   C1    118.05  3.000
 GW3  C9    C8   C1    121.57  3.000
 GW3  H9    C9   C12   121.36  3.000
 GW3  H9    C9   C8    119.89  3.000
 GW3  C12   C9   C8    118.74  3.000
 GW3  N16   C12  C13   108.61  3.000
 GW3  N16   C12  C9    129.19  3.000
 GW3  C13   C12  C9    122.18  3.000
 GW3  C14   C13  C12   105.96  3.000
 GW3  C14   C13  C2    135.47  3.000
 GW3  C12   C13  C2    118.55  3.000
 GW3  H14   C14  C15   123.62  3.000
 GW3  H14   C14  C13   129.43  3.000
 GW3  C15   C14  C13   106.92  3.000
 GW3  H15   C15  N16   121.20  3.000
 GW3  H15   C15  C14   128.62  3.000
 GW3  N16   C15  C14   110.18  3.000
 GW3  C25   N16  C15   125.06  3.000
 GW3  C25   N16  C12   126.49  3.000
 GW3  C15   N16  C12   108.32  3.000
 GW3  HN92  N19  HN91  115.31  3.000
 GW3  HN92  N19  C5    117.02  3.000
 GW3  HN91  N19  C5    117.05  3.000
 GW3  H25   C25  C34   108.15  3.000
 GW3  H25   C25  C27   107.65  3.000
 GW3  C34   C25  C27   113.43  3.000
 GW3  H25   C25  N16   106.21  3.000
 GW3  C34   C25  N16   110.75  3.000
 GW3  C27   C25  N16   110.32  3.000
 GW3  H272  C27  H271  106.50  3.000
 GW3  H272  C27  C30   109.31  3.000
 GW3  H271  C27  C30   109.54  3.000
 GW3  H272  C27  C25   108.23  3.000
 GW3  H271  C27  C25   109.77  3.000
 GW3  C30   C27  C25   113.26  3.000
 GW3  H303  C30  H302  107.83  3.000
 GW3  H303  C30  H301  107.55  3.000
 GW3  H302  C30  H301  107.33  3.000
 GW3  H303  C30  C27   111.25  3.000
 GW3  H302  C30  C27   112.34  3.000
 GW3  H301  C30  C27   110.33  3.000
 GW3  H342  C34  H341  106.30  3.000
 GW3  H342  C34  C37   110.08  3.000
 GW3  H341  C34  C37   109.25  3.000
 GW3  H342  C34  C25   109.48  3.000
 GW3  H341  C34  C25   107.89  3.000
 GW3  C37   C34  C25   113.55  3.000
 GW3  H373  C37  H372  107.78  3.000
 GW3  H373  C37  H371  107.49  3.000
 GW3  H372  C37  H371  107.48  3.000
 GW3  H373  C37  C34   111.41  3.000
 GW3  H372  C37  C34   111.88  3.000
 GW3  H371  C37  C34   110.60  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
 GW3  CONST_01  N4    C3   C2   C1      0.00   0.0  0
 GW3  CONST_02  C12   C13  C2   C1      0.00   0.0  0
 GW3  CONST_03  C14   C13  C2   C1    180.00   0.0  0
 GW3  CONST_04  N4    C5   N6   C1      0.00   0.0  0
 GW3  CONST_05  C12   C9   C8   C1      0.00   0.0  0
 GW3  CONST_06  C5    N6   C1   C2      0.00   0.0  0
 GW3  CONST_07  C9    C8   C1   C2      0.00   0.0  0
 GW3  CONST_08  C5    N4   C3   C2      0.00   0.0  0
 GW3  CONST_09  C9    C12  C13  C2      0.00   0.0  0
 GW3  CONST_10  N16   C12  C13  C2    180.00   0.0  0
 GW3  CONST_11  C15   C14  C13  C2    180.00   0.0  0
 GW3  CONST_12  N6    C1   C2   C3      0.00   0.0  0
 GW3  CONST_13  C8    C1   C2   C3    180.00   0.0  0
 GW3  CONST_14  C12   C13  C2   C3    180.00   0.0  0
 GW3  CONST_15  C14   C13  C2   C3      0.00   0.0  0
 GW3  CONST_16  N6    C5   N4   C3      0.00   0.0  0
 GW3  CONST_17  C13   C2   C3   N4    180.00   0.0  0
 GW3  CONST_18  C8    C1   N6   C5    180.00   0.0  0
 GW3  CONST_19  C13   C2   C1   N6    180.00   0.0  0
 GW3  CONST_20  C9    C8   C1   N6    180.00   0.0  0
 GW3  CONST_21  C13   C2   C1   C8      0.00   0.0  0
 GW3  CONST_22  C13   C12  C9   C8      0.00   0.0  0
 GW3  CONST_23  N16   C12  C9   C8    180.00   0.0  0
 GW3  CONST_24  C14   C13  C12  C9    180.00   0.0  0
 GW3  CONST_25  C15   N16  C12  C9    180.00   0.0  0
 GW3  CONST_26  C15   C14  C13  C12     0.00   0.0  0
 GW3  CONST_27  C14   C15  N16  C12     0.00   0.0  0
 GW3  CONST_28  C15   N16  C12  C13     0.00   0.0  0
 GW3  CONST_29  N16   C15  C14  C13     0.00   0.0  0
 GW3  CONST_30  N16   C12  C13  C14     0.00   0.0  0
 GW3  CONST_31  N7    C3   C2   C1    180.00   0.0  0
 GW3  CONST_32  N19   C5   N6   C1    180.00   0.0  0
 GW3  CONST_33  N19   C5   N4   C3    180.00   0.0  0
 GW3  CONST_34  N7    C3   N4   C5    180.00   0.0  0
 GW3  CONST_35  C13   C2   C3   N7      0.00   0.0  0
 GW3  CONST_36  C25   N16  C12  C9      0.00   0.0  0
 GW3  CONST_37  C25   N16  C12  C13   180.00   0.0  0
 GW3  CONST_38  C25   N16  C15  C14   180.00   0.0  0
 GW3  CONST_39  H9    C9   C8   C1    180.00   0.0  0
 GW3  CONST_40  H8    C8   C1   C2    180.00   0.0  0
 GW3  CONST_41  H14   C14  C13  C2      0.00   0.0  0
 GW3  CONST_42  H15   C15  N16  C12   180.00   0.0  0
 GW3  CONST_43  HN71  N7   C3   C2    180.00   0.0  0
 GW3  Var_01    C27   C25  N16  C12   124.93  30.0  2
 GW3  Var_02    C30   C27  C25  N16  -170.40  30.0  3
 GW3  Var_03    C37   C34  C25  N16    52.97  30.0  3
 GW3  Var_04    H301  C30  C27  C25   175.64  30.0  3
 GW3  Var_05    H371  C37  C34  C25   174.64  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
 GW3  plan-1  C1    0.020
 GW3  plan-1  C2    0.020
 GW3  plan-1  C3    0.020
 GW3  plan-1  N4    0.020
 GW3  plan-1  C5    0.020
 GW3  plan-1  N6    0.020
 GW3  plan-1  N7    0.020
 GW3  plan-1  C8    0.020
 GW3  plan-1  C9    0.020
 GW3  plan-1  C12   0.020
 GW3  plan-1  C13   0.020
 GW3  plan-1  C14   0.020
 GW3  plan-1  C15   0.020
 GW3  plan-1  N16   0.020
 GW3  plan-1  N19   0.020
 GW3  plan-1  C25   0.020
 GW3  plan-1  H8    0.020
 GW3  plan-1  H9    0.020
 GW3  plan-1  H14   0.020
 GW3  plan-1  H15   0.020
 GW3  plan-2  C3    0.020
 GW3  plan-2  N7    0.020
 GW3  plan-2  HN71  0.020
 GW3  plan-2  HN72  0.020
 GW3  plan-3  C5    0.020
 GW3  plan-3  N19   0.020
 GW3  plan-3  HN91  0.020
 GW3  plan-3  HN92  0.020

