# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:36:00 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 6,7-bis(1-methylethyl)pteridine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
#
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
 DX1  DX1  6,7-bis(1-methylethyl)pteridine-2,4-diamine  ligand  36  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DX1
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
 DX1  C5    C  CR6   0   0.215  -1.3572   0.6296   0.0318
 DX1  N7    N  N     0  -0.415  -0.2146  -1.4598  -0.2046
 DX1  C2    C  CR6   0   0.479   2.1900   1.2693   0.1007
 DX1  N1    N  N     0  -0.504   3.3061   0.5786   0.0260
 DX1  C6    C  CR6   0   0.230  -1.3402  -0.7907  -0.1341
 DX1  C10   C  CR6   0   0.540   3.2051  -0.7615  -0.1252
 DX1  N12   N  NH2   0  -0.806   2.2245   2.5900   0.2453
 DX1  N9    N  N     0  -0.511   2.0965  -1.4816  -0.2022
 DX1  C8    C  CR66  0   0.370   0.9493  -0.7892  -0.1284
 DX1  C16   C  CH1   0  -0.337  -2.6196  -1.5905  -0.1883
 DX1  C17   C  CH3   0  -0.640  -2.4697  -2.8847  -0.9778
 DX1  C18   C  CH3   0  -0.649  -3.0946  -1.8784   1.2413
 DX1  N4    N  N     0  -0.394  -0.2240   1.2845   0.1001
 DX1  C3    C  CR66  0  -0.002   0.9166   0.6015   0.0232
 DX1  C13   C  CH1   0  -0.336  -2.6299   1.4419   0.0767
 DX1  C14   C  CH3   0  -0.643  -2.5465   2.5757   1.0934
 DX1  C15   C  CH3   0  -0.643  -2.9492   1.9741  -1.3224
 DX1  HN11  H  HNH2  0   0.396   5.2328  -0.9278  -0.0261
 DX1  HN1A  H  HNH2  0   0.395   4.3874  -2.4170  -0.1975
 DX1  HN12  H  HNH2  0   0.405   3.1003   3.0704   0.3592
 DX1  HN1B  H  HNH2  0   0.411   1.3688   3.1065   0.3572
 DX1  H16   H  HCH1  0   0.249  -3.3843  -0.9866  -0.6840
 DX1  H17   H  HCH3  0   0.230  -3.4364  -3.3848  -1.0469
 DX1  H17A  H  HCH3  0   0.230  -2.1166  -2.6992  -1.9926
 DX1  H17B  H  HCH3  0   0.224  -1.7695  -3.5683  -0.4994
 DX1  H18   H  HCH3  0   0.234  -3.2486  -0.9645   1.8173
 DX1  H18A  H  HCH3  0   0.239  -4.0405  -2.4214   1.2236
 DX1  H18B  H  HCH3  0   0.230  -2.3632  -2.4900   1.7720
 DX1  H13   H  HCH1  0   0.245  -3.4535   0.7934   0.3806
 DX1  H14   H  HCH3  0   0.226  -1.7523   3.2795   0.8464
 DX1  H14A  H  HCH3  0   0.230  -3.4884   3.1250   1.1177
 DX1  H14B  H  HCH3  0   0.229  -2.3565   2.1948   2.0978
 DX1  H15   H  HCH3  0   0.234  -3.8852   2.5349  -1.3160
 DX1  H15A  H  HCH3  0   0.226  -2.1587   2.6402  -1.6720
 DX1  H15B  H  HCH3  0   0.231  -3.0510   1.1671  -2.0502
 DX1  N11   N  NH2   0  -0.817   4.3767  -1.4129  -0.2267

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
 DX1  C5   C6    aromatic  1.430  0.020  1.430
 DX1  C5   N4    aromatic  1.311  0.020  1.311
 DX1  C5   C13   single    1.511  0.020  1.511
 DX1  N7   C6    aromatic  1.311  0.020  1.311
 DX1  N7   C8    aromatic  1.346  0.020  1.346
 DX1  C2   N1    aromatic  1.315  0.020  1.315
 DX1  C2   N12   single    1.329  0.020  1.329
 DX1  C2   C3    aromatic  1.440  0.020  1.440
 DX1  N1   C10   aromatic  1.352  0.020  1.352
 DX1  C6   C16   single    1.510  0.020  1.510
 DX1  N11  C10   single    1.344  0.020  1.344
 DX1  C10  N9    aromatic  1.324  0.020  1.324
 DX1  N9   C8    aromatic  1.342  0.020  1.342
 DX1  C8   C3    aromatic  1.399  0.020  1.399
 DX1  C16  C17   single    1.523  0.020  1.523
 DX1  C16  C18   single    1.534  0.020  1.534
 DX1  N4   C3    aromatic  1.332  0.020  1.332
 DX1  C13  C14   single    1.525  0.020  1.525
 DX1  C13  C15   single    1.531  0.020  1.531
 DX1  N11  HN11  single    0.890  0.020  1.040
 DX1  N11  HN1A  single    0.890  0.020  1.040
 DX1  N12  HN12  single    0.860  0.020  1.020
 DX1  N12  HN1B  single    0.860  0.020  1.020
 DX1  C16  H16   single    0.970  0.020  1.090
 DX1  C17  H17   single    0.970  0.020  1.090
 DX1  C17  H17A  single    0.970  0.020  1.090
 DX1  C17  H17B  single    0.970  0.020  1.090
 DX1  C18  H18   single    0.970  0.020  1.090
 DX1  C18  H18A  single    0.970  0.020  1.090
 DX1  C18  H18B  single    0.970  0.020  1.090
 DX1  C13  H13   single    0.970  0.020  1.090
 DX1  C14  H14   single    0.970  0.020  1.090
 DX1  C14  H14A  single    0.970  0.020  1.090
 DX1  C14  H14B  single    0.970  0.020  1.090
 DX1  C15  H15   single    0.970  0.020  1.090
 DX1  C15  H15A  single    0.970  0.020  1.090
 DX1  C15  H15B  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
 DX1  C13   C5   N4    117.27  3.000
 DX1  C13   C5   C6    123.20  3.000
 DX1  N4    C5   C6    119.48  3.000
 DX1  C8    N7   C6    119.02  3.000
 DX1  C3    C2   N12   119.31  3.000
 DX1  C3    C2   N1    120.27  3.000
 DX1  N12   C2   N1    120.42  3.000
 DX1  C10   N1   C2    117.62  3.000
 DX1  C16   C6   N7    117.07  3.000
 DX1  C16   C6   C5    121.35  3.000
 DX1  N7    C6   C5    121.55  3.000
 DX1  N9    C10  N11   117.50  3.000
 DX1  N9    C10  N1    127.44  3.000
 DX1  N11   C10  N1    115.06  3.000
 DX1  HN1B  N12  HN12  118.89  3.000
 DX1  HN1B  N12  C2    120.03  3.000
 DX1  HN12  N12  C2    120.65  3.000
 DX1  C8    N9   C10   115.59  3.000
 DX1  C3    C8   N9    122.60  3.000
 DX1  C3    C8   N7    118.77  3.000
 DX1  N9    C8   N7    118.64  3.000
 DX1  H16   C16  C18   108.04  3.000
 DX1  H16   C16  C17   107.64  3.000
 DX1  C18   C16  C17   110.74  3.000
 DX1  H16   C16  C6    108.45  3.000
 DX1  C18   C16  C6    109.18  3.000
 DX1  C17   C16  C6    112.66  3.000
 DX1  H17B  C17  H17A  107.90  3.000
 DX1  H17B  C17  H17   108.05  3.000
 DX1  H17A  C17  H17   107.82  3.000
 DX1  H17B  C17  C16   111.64  3.000
 DX1  H17A  C17  C16   111.69  3.000
 DX1  H17   C17  C16   109.58  3.000
 DX1  H18B  C18  H18A  108.07  3.000
 DX1  H18B  C18  H18   107.89  3.000
 DX1  H18A  C18  H18   107.64  3.000
 DX1  H18B  C18  C16   110.54  3.000
 DX1  H18A  C18  C16   110.30  3.000
 DX1  H18   C18  C16   112.25  3.000
 DX1  C3    N4   C5    118.77  3.000
 DX1  N4    C3   C8    122.41  3.000
 DX1  N4    C3   C2    121.10  3.000
 DX1  C8    C3   C2    116.49  3.000
 DX1  H13   C13  C15   107.68  3.000
 DX1  H13   C13  C14   107.30  3.000
 DX1  C15   C13  C14   111.24  3.000
 DX1  H13   C13  C5    108.94  3.000
 DX1  C15   C13  C5    109.61  3.000
 DX1  C14   C13  C5    111.93  3.000
 DX1  H14B  C14  H14A  107.80  3.000
 DX1  H14B  C14  H14   107.89  3.000
 DX1  H14A  C14  H14   108.01  3.000
 DX1  H14B  C14  C13   111.33  3.000
 DX1  H14A  C14  C13   110.00  3.000
 DX1  H14   C14  C13   111.65  3.000
 DX1  H15B  C15  H15A  107.77  3.000
 DX1  H15B  C15  H15   107.70  3.000
 DX1  H15A  C15  H15   108.03  3.000
 DX1  H15B  C15  C13   111.84  3.000
 DX1  H15A  C15  C13   110.73  3.000
 DX1  H15   C15  C13   110.63  3.000
 DX1  HN1A  N11  HN11  117.90  3.000
 DX1  HN1A  N11  C10   119.43  3.000
 DX1  HN11  N11  C10   119.59  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
 DX1  CONST_01  C8    N7   C6   C5      0.00   0.0  0
 DX1  CONST_02  C2    C3   N4   C5    180.00   0.0  0
 DX1  CONST_03  C8    C3   N4   C5      0.00   0.0  0
 DX1  CONST_04  N4    C5   C6   N7      0.00   0.0  0
 DX1  CONST_05  C10   N9   C8   N7    180.00   0.0  0
 DX1  CONST_06  C2    C3   C8   N7    180.00   0.0  0
 DX1  CONST_07  N4    C3   C8   N7      0.00   0.0  0
 DX1  CONST_08  N9    C10  N1   C2      0.00   0.0  0
 DX1  CONST_09  N9    C8   C3   C2      0.00   0.0  0
 DX1  CONST_10  C8    C3   C2   N1      0.00   0.0  0
 DX1  CONST_11  N4    C3   C2   N1    180.00   0.0  0
 DX1  CONST_12  C8    N9   C10  N1      0.00   0.0  0
 DX1  CONST_13  C3    N4   C5   C6      0.00   0.0  0
 DX1  CONST_14  N9    C8   N7   C6    180.00   0.0  0
 DX1  CONST_15  C3    C8   N7   C6      0.00   0.0  0
 DX1  CONST_16  C3    C2   N1   C10     0.00   0.0  0
 DX1  CONST_17  C3    C8   N9   C10     0.00   0.0  0
 DX1  CONST_18  N4    C3   C8   N9    180.00   0.0  0
 DX1  CONST_19  C13   C5   C6   N7    180.00   0.0  0
 DX1  CONST_20  N11   C10  N1   C2    180.00   0.0  0
 DX1  CONST_21  C8    N9   C10  N11   180.00   0.0  0
 DX1  CONST_22  N12   C2   N1   C10   180.00   0.0  0
 DX1  CONST_23  C8    C3   C2   N12   180.00   0.0  0
 DX1  CONST_24  N4    C3   C2   N12     0.00   0.0  0
 DX1  CONST_25  C16   C6   N7   C8    180.00   0.0  0
 DX1  CONST_26  N4    C5   C6   C16   180.00   0.0  0
 DX1  CONST_27  C13   C5   N4   C3    180.00   0.0  0
 DX1  CONST_28  HN12  N12  C2   N1      0.00   0.0  0
 DX1  CONST_29  HN1B  N12  C2   N1    180.00   0.0  0
 DX1  CONST_30  HN11  N11  C10  N1      0.00   0.0  0
 DX1  CONST_31  HN1A  N11  C10  N1    180.00   0.0  0
 DX1  Var_01    C17   C16  C6   C5    153.39  30.0  2
 DX1  Var_02    C14   C13  C5   C6    141.86  30.0  2
 DX1  Var_03    H14   C14  C13  C5     61.50  30.0  3
 DX1  Var_04    H15   C15  C13  C5    178.02  30.0  3
 DX1  Var_05    H17   C17  C16  C6   -175.89  30.0  3
 DX1  Var_06    H18   C18  C16  C6     57.68  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
 DX1  plan-1  C5    0.020
 DX1  plan-1  N7    0.020
 DX1  plan-1  C2    0.020
 DX1  plan-1  N1    0.020
 DX1  plan-1  C6    0.020
 DX1  plan-1  C10   0.020
 DX1  plan-1  N12   0.020
 DX1  plan-1  N9    0.020
 DX1  plan-1  C8    0.020
 DX1  plan-1  C16   0.020
 DX1  plan-1  N4    0.020
 DX1  plan-1  C3    0.020
 DX1  plan-1  C13   0.020
 DX1  plan-1  N11   0.020
 DX1  plan-2  C2    0.020
 DX1  plan-2  N12   0.020
 DX1  plan-2  HN12  0.020
 DX1  plan-2  HN1B  0.020
 DX1  plan-3  C10   0.020
 DX1  plan-3  HN11  0.020
 DX1  plan-3  HN1A  0.020
 DX1  plan-3  N11   0.020

