# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 16:04:20 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
#
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
 B63  B63  '4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid'  ligand  39  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B63
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
 B63  O3    O  O      0  -0.604  -6.8558  -2.2398  -0.1128
 B63  C15   C  C      0   0.385  -6.8754  -1.0024   0.0527
 B63  O2    O  OC    -1  -0.604  -7.8884  -0.3016   0.2562
 B63  C12   C  CR6    0  -0.133  -5.5430  -0.2833   0.0060
 B63  C11   C  CR16   0  -0.281  -4.3547  -0.9682  -0.2272
 B63  C10   C  CR16   0  -0.343  -3.1270  -0.3233  -0.2668
 B63  C13   C  CR16   0  -0.278  -5.4550   1.0961   0.2025
 B63  C14   C  CR16   0  -0.341  -4.2441   1.7588   0.1657
 B63  C9    C  CR6    0   0.362  -3.0475   1.0626  -0.0744
 B63  N6    N  NH1    0  -0.694  -1.8611   1.7503  -0.1406
 B63  C2    C  CH2    0  -0.250  -0.5862   1.0713  -0.1073
 B63  C1    C  CH2    0  -0.544   0.5353   2.0928  -0.1322
 B63  C3    C  C      0   0.200   1.9057   1.4968  -0.1517
 B63  C4    C  CH2    0  -0.307   3.0479   2.4750  -0.2988
 B63  N2    N  NH1    0  -0.655   4.2629   1.8813   0.2085
 B63  C5    C  CR6    0   0.510   4.4735   0.5590   0.1171
 B63  N5    N  N      0  -0.526   5.7337   0.1233   0.2894
 B63  C8    C  CR6    0   0.700   5.9219  -1.1731   0.2109
 B63  N4    N  NH2    0  -0.826   7.1546  -1.6673   0.3416
 B63  N3    N  NR16   0  -0.715   4.9136  -2.0440  -0.0224
 B63  C7    C  CR6    0   0.483   3.5695  -1.6711  -0.1594
 B63  O1    O  O      0  -0.502   2.7232  -2.5437  -0.3168
 B63  C6    C  CR6    0  -0.116   3.3705  -0.2679  -0.0954
 B63  N1    N  N      0  -0.398   2.0779   0.2398  -0.1022
 B63  H11   H  HCR6   0   0.236  -4.3842  -2.0401  -0.3760
 B63  H10   H  HCR6   0   0.255  -2.2333  -0.9073  -0.4454
 B63  H13   H  HCR6   0   0.235  -6.3586   1.6620   0.3897
 B63  H14   H  HCR6   0   0.245  -4.2109   2.8321   0.3196
 B63  HN6   H  HNH1   0   0.377  -1.8754   2.6510   0.3123
 B63  H2    H  HCH2   0   0.219  -0.4846   0.4277   0.7757
 B63  H2A   H  HCH2   0   0.230  -0.4963   0.4172  -0.9775
 B63  H1    H  HCH2   0   0.259   0.4249   2.7467  -1.0061
 B63  H1A   H  HCH2   0   0.260   0.4564   2.7582   0.7365
 B63  HN4   H  HNH2   0   0.414   7.9021  -1.0437   0.5916
 B63  HN4A  H  HNH2   0   0.418   7.3343  -2.6553   0.3822
 B63  H4    H  HCH2   0   0.250   3.1398   2.7605  -1.3573
 B63  H141  H  HNH1   0   0.398   5.0691   2.4730   0.3315
 B63  H15   H  HNR6   0   0.418   5.1108  -3.0348  -0.0729
 B63  H16   H  HCH2   0   0.263   2.8361   3.3918   0.2536

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
 B63  O3   C15   deloc     1.249  0.020  1.249
 B63  C15  C12   single    1.515  0.020  1.515
 B63  C15  O2    deloc     1.249  0.020  1.249
 B63  C12  C11   aromatic  1.391  0.020  1.391
 B63  C11  H11   single    0.930  0.020  1.080
 B63  C10  C11   aromatic  1.387  0.020  1.387
 B63  C10  H10   single    0.930  0.020  1.080
 B63  C13  C12   aromatic  1.396  0.020  1.396
 B63  C13  H13   single    0.930  0.020  1.080
 B63  C14  C13   aromatic  1.381  0.020  1.381
 B63  C14  C9    aromatic  1.405  0.020  1.405
 B63  C14  H14   single    0.930  0.020  1.080
 B63  C9   C10   aromatic  1.401  0.020  1.401
 B63  N6   C9    single    1.373  0.020  1.373
 B63  N6   C2    single    1.445  0.020  1.445
 B63  N6   HN6   single    0.890  0.020  1.040
 B63  C2   H2    single    0.970  0.020  1.090
 B63  C2   H2A   single    0.970  0.020  1.090
 B63  C1   C2    single    1.517  0.020  1.517
 B63  C1   H1    single    0.970  0.020  1.090
 B63  C1   H1A   single    0.970  0.020  1.090
 B63  C3   C1    single    1.494  0.020  1.494
 B63  C3   C4    single    1.511  0.020  1.511
 B63  N2   C4    single    1.444  0.020  1.444
 B63  C5   N2    single    1.342  0.020  1.342
 B63  N5   C5    single    1.345  0.020  1.345
 B63  C8   N5    double    1.312  0.020  1.312
 B63  N4   C8    single    1.334  0.020  1.334
 B63  N4   HN4   single    0.860  0.020  1.020
 B63  N4   HN4A  single    0.860  0.020  1.020
 B63  N3   C8    single    1.353  0.020  1.353
 B63  N3   C7    single    1.402  0.020  1.402
 B63  C7   C6    single    1.419  0.020  1.419
 B63  O1   C7    double    1.226  0.020  1.226
 B63  C6   C5    double    1.395  0.020  1.395
 B63  C6   N1    single    1.389  0.020  1.389
 B63  N1   C3    double    1.270  0.020  1.270
 B63  C4   H4    single    0.970  0.020  1.090
 B63  N2   H141  single    0.890  0.020  1.040
 B63  N3   H15   single    0.860  0.020  1.020
 B63  C4   H16   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
 B63  C12   C15  O2   116.89  3.000
 B63  O2    C15  O3   126.20  3.000
 B63  C12   C15  O3   116.91  3.000
 B63  C13   C12  C11  117.14  3.000
 B63  C13   C12  C15  121.34  3.000
 B63  C11   C12  C15  121.52  3.000
 B63  H11   C11  C10  118.71  3.000
 B63  C10   C11  C12  122.13  3.000
 B63  H11   C11  C12  119.15  3.000
 B63  H10   C10  C9   120.62  3.000
 B63  C9    C10  C11  120.39  3.000
 B63  H10   C10  C11  118.98  3.000
 B63  H13   C13  C14  119.06  3.000
 B63  C14   C13  C12  121.71  3.000
 B63  H13   C13  C12  119.23  3.000
 B63  H14   C14  C9   119.23  3.000
 B63  H14   C14  C13  119.86  3.000
 B63  C9    C14  C13  120.90  3.000
 B63  N6    C9   C14  119.74  3.000
 B63  N6    C9   C10  122.53  3.000
 B63  C14   C9   C10  117.72  3.000
 B63  HN6   N6   C2   114.95  3.000
 B63  HN6   N6   C9   114.43  3.000
 B63  C2    N6   C9   121.74  3.000
 B63  H2A   C2   H2   106.40  3.000
 B63  H2A   C2   C1   109.22  3.000
 B63  H2    C2   C1   109.86  3.000
 B63  C1    C2   N6   109.60  3.000
 B63  H2A   C2   N6   109.61  3.000
 B63  H2    C2   N6   112.08  3.000
 B63  H1A   C1   H1   105.19  3.000
 B63  H1A   C1   C3   108.55  3.000
 B63  H1    C1   C3   108.64  3.000
 B63  C3    C1   C2   114.18  3.000
 B63  H1A   C1   C2   110.01  3.000
 B63  H1    C1   C2   109.88  3.000
 B63  N1    C3   C4   122.83  3.000
 B63  N1    C3   C1   121.24  3.000
 B63  C4    C3   C1   115.87  3.000
 B63  H16   C4   H4   106.57  3.000
 B63  H16   C4   N2   109.32  3.000
 B63  H4    C4   N2   111.98  3.000
 B63  H16   C4   C3   110.36  3.000
 B63  H4    C4   C3   108.95  3.000
 B63  N2    C4   C3   109.61  3.000
 B63  H141  N2   C5   117.48  3.000
 B63  H141  N2   C4   118.33  3.000
 B63  C5    N2   C4   120.87  3.000
 B63  C6    C5   N5   124.65  3.000
 B63  C6    C5   N2   118.06  3.000
 B63  N5    C5   N2   117.23  3.000
 B63  C8    N5   C5   116.54  3.000
 B63  N3    C8   N4   117.84  3.000
 B63  N3    C8   N5   122.65  3.000
 B63  N4    C8   N5   119.50  3.000
 B63  HN4A  N4   HN4  117.83  3.000
 B63  HN4A  N4   C8   122.22  3.000
 B63  HN4   N4   C8   118.79  3.000
 B63  H15   N3   C7   116.27  3.000
 B63  H15   N3   C8   119.60  3.000
 B63  C7    N3   C8   124.08  3.000
 B63  C6    C7   O1   127.81  3.000
 B63  O1    C7   N3   119.03  3.000
 B63  C6    C7   N3   113.15  3.000
 B63  N1    C6   C7   119.46  3.000
 B63  N1    C6   C5   121.34  3.000
 B63  C7    C6   C5   118.84  3.000
 B63  C6    N1   C3   119.23  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
 B63  CONST_01  C9    C10  C11  C12     0.00   0.0  0
 B63  CONST_02  C9    C14  C13  C12     0.00   0.0  0
 B63  CONST_03  C14   C13  C12  C11     0.00   0.0  0
 B63  CONST_04  C14   C9   C10  C11     0.00   0.0  0
 B63  CONST_05  C13   C12  C11  C10     0.00   0.0  0
 B63  CONST_06  C13   C14  C9   C10     0.00   0.0  0
 B63  CONST_09  C8    N5   C5   N2    180.00   0.0  0
 B63  CONST_10  N3    C8   N5   C5      0.00   0.0  0
 B63  CONST_11  C7    N3   C8   N5      0.00   0.0  0
 B63  CONST_12  C6    C5   N5   C8      0.00   0.0  0
 B63  CONST_13  C6    C7   N3   C8      0.00   0.0  0
 B63  CONST_14  C10   C11  C12  C15   180.00   0.0  0
 B63  CONST_15  C14   C13  C12  C15   180.00   0.0  0
 B63  CONST_16  N6    C9   C10  C11   180.00   0.0  0
 B63  CONST_17  N6    C9   C14  C13   180.00   0.0  0
 B63  CONST_18  N4    C8   N5   C5    180.00   0.0  0
 B63  CONST_19  O1    C7   N3   C8    180.00   0.0  0
 B63  CONST_20  C7    N3   C8   N4    180.00   0.0  0
 B63  CONST_21  H10   C10  C11  C12   180.00   0.0  0
 B63  CONST_22  H14   C14  C13  C12   180.00   0.0  0
 B63  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 B63  CONST_24  H11   C11  C12  C13   180.00   0.0  0
 B63  CONST_25  H141  N2   C5   N5      0.00   0.0  0
 B63  CONST_26  H15   N3   C8   N5    180.00   0.0  0
 B63  CONST_27  C2    N6   C9   C10     0.00   0.0  0
 B63  CONST_28  C2    N6   C9   C14   180.00   0.0  0
 B63  CONST_30  HN4   N4   C8   N5      0.00   0.0  0
 B63  CONST_31  HN4A  N4   C8   N5    180.00   0.0  0
 B63  Var_01    C5    N2   C4   C3     32.12  30.0  1
 B63  Var_02    C7    C6   N1   C3   -174.47  30.0  1
 B63  Var_03    N1    C3   C4   N2    -25.12  30.0  1
 B63  Var_04    C11   C12  C15  O3      0.78  30.0  2
 B63  Var_05    C4    C3   C1   C2    174.85  30.0  3
 B63  Var_06    C1    C2   N6   C9   -177.40  30.0  3
 B63  Var_07    C3    C1   C2   N6   -177.86  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
 B63  plan-1  C15   0.020
 B63  plan-1  C12   0.020
 B63  plan-1  C11   0.020
 B63  plan-1  C10   0.020
 B63  plan-1  C13   0.020
 B63  plan-1  C14   0.020
 B63  plan-1  C9    0.020
 B63  plan-1  N6    0.020
 B63  plan-1  H11   0.020
 B63  plan-1  H10   0.020
 B63  plan-1  H13   0.020
 B63  plan-1  H14   0.020
 B63  plan-2  C9    0.020
 B63  plan-2  N6    0.020
 B63  plan-2  C2    0.020
 B63  plan-2  HN6   0.020
 B63  plan-3  C4    0.020
 B63  plan-3  N2    0.020
 B63  plan-3  C5    0.020
 B63  plan-3  N5    0.020
 B63  plan-3  C8    0.020
 B63  plan-3  N4    0.020
 B63  plan-3  N3    0.020
 B63  plan-3  C7    0.020
 B63  plan-3  O1    0.020
 B63  plan-3  C6    0.020
 B63  plan-3  N1    0.020
 B63  plan-3  HN4   0.020
 B63  plan-3  HN4A  0.020
 B63  plan-3  H141  0.020
 B63  plan-3  H15   0.020
 B63  plan-4  O3    0.020
 B63  plan-4  C15   0.020
 B63  plan-4  O2    0.020
 B63  plan-4  C12   0.020

