# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:41:49 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: (1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1
#
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
 4AB  4AB  (1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol  ligand  33  17  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4AB
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
 4AB  N1    N  N     0  -0.521  -1.3714   0.0318  -2.6568
 4AB  C2    C  CR6   0   0.503  -0.4695  -0.1354  -3.6170
 4AB  N2    N  NH2   0  -0.828  -0.9416  -0.2632  -4.8936
 4AB  N3    N  N     0  -0.511   0.8461  -0.2192  -3.4540
 4AB  C4    C  CR6   0   0.380   1.2997  -0.1790  -2.1982
 4AB  NH4   N  NH2   0  -0.835   2.6509  -0.2815  -2.0146
 4AB  C4A   C  CR6   0   0.060   0.4474  -0.0826  -1.1006
 4AB  C8A   C  CR6   0   0.477  -0.9064   0.0603  -1.4056
 4AB  N5    N  NH1   0  -0.689   0.9277  -0.0578   0.2268
 4AB  N8    N  NH1   0  -0.664  -1.7961   0.2342  -0.3954
 4AB  C6    C  CH1   0  -0.086  -0.0934  -0.2532   1.2487
 4AB  C7    C  CH2   0  -0.289  -1.3036   0.6093   0.9094
 4AB  C9    C  CH1   0  -0.022   0.5205   0.0536   2.6219
 4AB  O9    O  OH1   0  -0.659   1.0002   1.3735   2.7191
 4AB  C10   C  CH1   0  -0.009  -0.4123  -0.2835   3.7984
 4AB  C11   C  CH3   0  -0.680   0.2817  -0.0882   5.1388
 4AB  O10   O  OH1   0  -0.661  -0.9433  -1.5873   3.6782
 4AB  H22   H  HNH2  0   0.378  -0.2819  -0.0716  -5.6291
 4AB  H21   H  HNH2  0   0.379  -1.8647   0.1006  -5.0628
 4AB  HH41  H  HNH2  0   0.382   3.2040  -0.1148  -2.8405
 4AB  HH42  H  HNH2  0   0.384   3.0282   0.1677  -1.1943
 4AB  H5    H  HNH1  0   0.361   1.6610  -0.7457   0.3545
 4AB  H8    H  HNH1  0   0.385  -2.7199   0.5380  -0.6579
 4AB  H6    H  HCH1  0   0.238  -0.4387  -1.2943   1.2632
 4AB  H71   H  HCH2  0   0.261  -2.0975   0.4407   1.6364
 4AB  H72   H  HCH2  0   0.225  -1.0402   1.6738   0.9460
 4AB  H9    H  HCH1  0   0.233   1.4087  -0.5867   2.7154
 4AB  H9O1  H  HOH1  0   0.445   0.2534   1.9782   2.7776
 4AB  H10   H  HCH1  0   0.228  -1.2814   0.3845   3.7608
 4AB  H113  H  HCH3  0   0.238  -0.4018  -0.3222   5.9556
 4AB  H112  H  HCH3  0   0.222   1.1541  -0.7410   5.2270
 4AB  H111  H  HCH3  0   0.233   0.6184   0.9383   5.2723
 4AB  H1O1  H  HOH1  0   0.445  -0.2202  -2.2179   3.7689

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
 4AB  N1   C2    aromatic  1.328  0.020  1.328
 4AB  N1   C8A   aromatic  1.335  0.020  1.335
 4AB  C2   N2    single    1.367  0.020  1.367
 4AB  C2   N3    aromatic  1.328  0.020  1.328
 4AB  N2   H22   single    0.890  0.020  1.040
 4AB  N2   H21   single    0.890  0.020  1.040
 4AB  N3   C4    aromatic  1.336  0.020  1.336
 4AB  C4   NH4   single    1.367  0.020  1.367
 4AB  C4   C4A   aromatic  1.393  0.020  1.393
 4AB  NH4  HH41  single    0.890  0.020  1.040
 4AB  NH4  HH42  single    0.890  0.020  1.040
 4AB  C4A  C8A   aromatic  1.395  0.020  1.395
 4AB  C4A  N5    single    1.412  0.020  1.412
 4AB  C8A  N8    single    1.357  0.020  1.357
 4AB  N5   C6    single    1.458  0.020  1.458
 4AB  N5   H5    single    0.890  0.020  1.040
 4AB  N8   C7    single    1.444  0.020  1.444
 4AB  N8   H8    single    0.890  0.020  1.040
 4AB  C6   C7    single    1.524  0.020  1.524
 4AB  C6   C9    single    1.535  0.020  1.535
 4AB  C6   H6    single    0.970  0.020  1.090
 4AB  C7   H71   single    0.970  0.020  1.090
 4AB  C7   H72   single    0.970  0.020  1.090
 4AB  C9   O9    single    1.408  0.020  1.408
 4AB  C9   C10   single    1.539  0.020  1.539
 4AB  C9   H9    single    0.970  0.020  1.090
 4AB  O9   H9O1  single    0.850  0.020  0.980
 4AB  C10  C11   single    1.522  0.020  1.522
 4AB  C10  O10   single    1.413  0.020  1.413
 4AB  C10  H10   single    0.970  0.020  1.090
 4AB  C11  H113  single    0.970  0.020  1.090
 4AB  C11  H112  single    0.970  0.020  1.090
 4AB  C11  H111  single    0.970  0.020  1.090
 4AB  O10  H1O1  single    0.850  0.020  0.980

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
 4AB  C8A   N1   C2    116.35  3.000
 4AB  N3    C2   N2    116.79  3.000
 4AB  N3    C2   N1    126.29  3.000
 4AB  N2    C2   N1    116.90  3.000
 4AB  H21   N2   H22   114.18  3.000
 4AB  H21   N2   C2    116.10  3.000
 4AB  H22   N2   C2    115.99  3.000
 4AB  C4    N3   C2    116.73  3.000
 4AB  C4A   C4   NH4   120.26  3.000
 4AB  C4A   C4   N3    122.35  3.000
 4AB  NH4   C4   N3    117.35  3.000
 4AB  HH42  NH4  HH41  112.81  3.000
 4AB  HH42  NH4  C4    116.45  3.000
 4AB  HH41  NH4  C4    114.82  3.000
 4AB  N5    C4A  C8A   122.27  3.000
 4AB  N5    C4A  C4    122.27  3.000
 4AB  C8A   C4A  C4    115.37  3.000
 4AB  N8    C8A  C4A   119.11  3.000
 4AB  N8    C8A  N1    118.16  3.000
 4AB  C4A   C8A  N1    122.73  3.000
 4AB  H5    N5   C6    109.12  3.000
 4AB  H5    N5   C4A   110.65  3.000
 4AB  C6    N5   C4A   114.74  3.000
 4AB  H8    N8   C7    118.02  3.000
 4AB  H8    N8   C8A   116.48  3.000
 4AB  C7    N8   C8A   118.83  3.000
 4AB  H6    C6   C9    107.68  3.000
 4AB  H6    C6   C7    106.86  3.000
 4AB  C9    C6   C7    113.80  3.000
 4AB  H6    C6   N5    110.91  3.000
 4AB  C9    C6   N5    108.67  3.000
 4AB  C7    C6   N5    108.92  3.000
 4AB  H72   C7   H71   107.62  3.000
 4AB  H72   C7   C6    110.54  3.000
 4AB  H71   C7   C6    110.02  3.000
 4AB  H72   C7   N8    111.35  3.000
 4AB  H71   C7   N8    108.31  3.000
 4AB  C6    C7   N8    108.96  3.000
 4AB  H9    C9   C10   107.29  3.000
 4AB  H9    C9   O9    105.37  3.000
 4AB  C10   C9   O9    111.05  3.000
 4AB  H9    C9   C6    106.43  3.000
 4AB  C10   C9   C6    113.44  3.000
 4AB  O9    C9   C6    112.67  3.000
 4AB  H9O1  O9   C9    109.20  3.000
 4AB  H10   C10  O10   105.14  3.000
 4AB  H10   C10  C11   108.26  3.000
 4AB  O10   C10  C11   111.39  3.000
 4AB  H10   C10  C9    108.70  3.000
 4AB  O10   C10  C9    111.40  3.000
 4AB  C11   C10  C9    111.64  3.000
 4AB  H111  C11  H112  107.85  3.000
 4AB  H111  C11  H113  107.72  3.000
 4AB  H112  C11  H113  108.16  3.000
 4AB  H111  C11  C10   111.72  3.000
 4AB  H112  C11  C10   111.00  3.000
 4AB  H113  C11  C10   110.26  3.000
 4AB  H1O1  O10  C10   108.29  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
 4AB  CONST_01  C4   N3   C2   N1      0.00   0.0  0
 4AB  CONST_02  C4   C4A  C8A  N1      0.00   0.0  0
 4AB  CONST_03  C4A  C8A  N1   C2      0.00   0.0  0
 4AB  CONST_04  C4A  C4   N3   C2      0.00   0.0  0
 4AB  CONST_05  C8A  N1   C2   N3      0.00   0.0  0
 4AB  CONST_06  C8A  C4A  C4   N3      0.00   0.0  0
 4AB  CONST_07  NH4  C4   N3   C2    180.00   0.0  0
 4AB  CONST_08  C8A  N1   C2   N2    180.00   0.0  0
 4AB  CONST_09  C4   N3   C2   N2    180.00   0.0  0
 4AB  CONST_10  C8A  C4A  C4   NH4   180.00   0.0  0
 4AB  CONST_11  N5   C4A  C4   NH4     0.00   0.0  0
 4AB  Var_01    C7   N8   C8A  N1   -164.26  30.0  1
 4AB  Var_02    C6   N5   C4A  C4   -166.99  30.0  1
 4AB  Var_03    C6   C7   N8   C8A   -45.20  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4AB  chir_01  C6   N5   C7  C9   positiv
 4AB  chir_02  C9   O9   C6  C10  positiv
 4AB  chir_03  C10  O10  C9  C11  positiv

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
 4AB  plan-1  C2    0.020
 4AB  plan-1  N2    0.020
 4AB  plan-1  H22   0.020
 4AB  plan-1  H21   0.020
 4AB  plan-2  N1    0.020
 4AB  plan-2  C2    0.020
 4AB  plan-2  N2    0.020
 4AB  plan-2  N3    0.020
 4AB  plan-2  C4    0.020
 4AB  plan-2  NH4   0.020
 4AB  plan-2  C4A   0.020
 4AB  plan-2  C8A   0.020
 4AB  plan-2  N5    0.020
 4AB  plan-2  N8    0.020
 4AB  plan-3  C4    0.020
 4AB  plan-3  NH4   0.020
 4AB  plan-3  HH41  0.020
 4AB  plan-3  HH42  0.020

