# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:47:43 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
#
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
 44V  44V  (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one  ligand  24  13  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_44V
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
 44V  C13  C  CH3   0  -0.645  -2.7272   0.1296  -1.4947
 44V  C01  C  CH2   0  -0.271  -2.4063  -1.0924   0.7021
 44V  C02  C  CH1   0  -0.162  -2.6006   0.2652   0.0166
 44V  N03  N  NH1   0  -0.646  -1.5173   1.1758   0.3588
 44V  C04  C  CR6   0  -0.074  -0.2327   0.5910   0.2147
 44V  C05  C  CR6   0   0.508  -0.0514  -0.7865   0.1951
 44V  N06  N  NH1   0  -0.655  -1.1035  -1.6076   0.3618
 44V  N07  N  N     0  -0.528   1.1409  -1.3932  -0.0270
 44V  C08  C  CR6   0   0.667   2.1772  -0.6210  -0.1972
 44V  N09  N  NR16  0  -0.712   2.0921   0.7279  -0.1631
 44V  C10  C  CR6   0   0.481   0.8914   1.4271   0.0118
 44V  O11  O  O     0  -0.517   0.9113   2.6567  -0.0051
 44V  N12  N  NH2   0  -0.829   3.3830  -1.1630  -0.4581
 44V  H1   H  HCH3  0   0.225  -3.5222  -0.5698  -1.7557
 44V  H2   H  HCH3  0   0.232  -2.9650   1.0947  -1.9420
 44V  H3   H  HCH3  0   0.228  -1.8048  -0.2299  -1.9526
 44V  H5   H  HCH2  0   0.245  -3.1640  -1.8083   0.3816
 44V  H6   H  HCH1  0   0.247  -3.5234   0.7006   0.4050
 44V  H7   H  HNH1  0   0.356  -1.6519   1.5477   1.2907
 44V  H8   H  HNH1  0   0.388  -0.9349  -2.5993   0.3578
 44V  H9   H  HNR6  0   0.414   2.9206   1.2867  -0.3172
 44V  H10  H  HNH2  0   0.405   3.4780  -2.1516  -0.2966
 44V  H11  H  HNH2  0   0.407   4.2187  -0.6198  -0.3200
 44V  H4   H  HCH2  0   0.236  -2.5152  -0.9666   1.7856

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
 44V  N06  C01  single  1.442  0.020  1.442
 44V  N06  C05  single  1.345  0.020  1.345
 44V  C01  C02  single  1.533  0.020  1.533
 44V  N07  C05  single  1.356  0.020  1.356
 44V  N07  C08  double  1.303  0.020  1.303
 44V  C05  C04  double  1.389  0.020  1.389
 44V  N12  C08  single  1.348  0.020  1.348
 44V  C08  N09  single  1.352  0.020  1.352
 44V  C02  C13  single  1.523  0.020  1.523
 44V  C02  N03  single  1.456  0.020  1.456
 44V  C04  N03  single  1.419  0.020  1.419
 44V  C04  C10  single  1.416  0.020  1.416
 44V  N09  C10  single  1.400  0.020  1.400
 44V  C10  O11  double  1.230  0.020  1.230
 44V  C13  H1   single  0.970  0.020  1.090
 44V  C13  H2   single  0.970  0.020  1.090
 44V  C13  H3   single  0.970  0.020  1.090
 44V  C01  H4   single  0.970  0.020  1.090
 44V  C01  H5   single  0.970  0.020  1.090
 44V  C02  H6   single  0.970  0.020  1.090
 44V  N03  H7   single  0.890  0.020  1.040
 44V  N06  H8   single  0.860  0.020  1.020
 44V  N09  H9   single  0.860  0.020  1.020
 44V  N12  H10  single  0.890  0.020  1.040
 44V  N12  H11  single  0.890  0.020  1.040

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
 44V  H3   C13  H2   107.70  3.000
 44V  H3   C13  H1   107.74  3.000
 44V  H2   C13  H1   108.09  3.000
 44V  H3   C13  C02  112.07  3.000
 44V  H2   C13  C02  110.28  3.000
 44V  H1   C13  C02  110.81  3.000
 44V  H5   C01  H4   107.26  3.000
 44V  H5   C01  N06  108.90  3.000
 44V  H4   C01  N06  111.35  3.000
 44V  H5   C01  C02  111.21  3.000
 44V  H4   C01  C02  109.13  3.000
 44V  N06  C01  C02  108.99  3.000
 44V  H6   C02  N03  107.21  3.000
 44V  H6   C02  C01  107.53  3.000
 44V  N03  C02  C01  110.75  3.000
 44V  H6   C02  C13  108.56  3.000
 44V  N03  C02  C13  110.54  3.000
 44V  C01  C02  C13  112.05  3.000
 44V  H7   N03  C04  111.42  3.000
 44V  H7   N03  C02  110.31  3.000
 44V  C04  N03  C02  113.08  3.000
 44V  C10  C04  C05  118.68  3.000
 44V  C10  C04  N03  119.34  3.000
 44V  C05  C04  N03  121.89  3.000
 44V  N07  C05  N06  115.78  3.000
 44V  N07  C05  C04  124.09  3.000
 44V  N06  C05  C04  120.09  3.000
 44V  H8   N06  C05  118.05  3.000
 44V  H8   N06  C01  120.31  3.000
 44V  C05  N06  C01  121.20  3.000
 44V  C08  N07  C05  117.09  3.000
 44V  N12  C08  N09  117.54  3.000
 44V  N09  C08  N07  122.53  3.000
 44V  N12  C08  N07  119.90  3.000
 44V  H9   N09  C10  116.46  3.000
 44V  H9   N09  C08  119.73  3.000
 44V  C10  N09  C08  123.73  3.000
 44V  O11  C10  N09  118.92  3.000
 44V  O11  C10  C04  127.25  3.000
 44V  N09  C10  C04  113.82  3.000
 44V  H11  N12  H10  115.47  3.000
 44V  H11  N12  C08  119.97  3.000
 44V  H10  N12  C08  116.65  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
 44V  CONST_01  N07  C05  N06  C01  180.00   0.0  0
 44V  CONST_02  C04  C05  N06  C01    0.00   0.0  0
 44V  CONST_03  C08  N07  C05  C04    0.00   0.0  0
 44V  CONST_04  C08  N09  C10  C04    0.00   0.0  0
 44V  CONST_05  N09  C08  N07  C05    0.00   0.0  0
 44V  CONST_06  C08  N07  C05  N06  180.00   0.0  0
 44V  CONST_07  C10  N09  C08  N07    0.00   0.0  0
 44V  CONST_08  N12  C08  N07  C05  180.00   0.0  0
 44V  CONST_09  O11  C10  N09  C08  180.00   0.0  0
 44V  CONST_10  N12  C08  N09  C10  180.00   0.0  0
 44V  CONST_11  H8   N06  C05  C04  180.00   0.0  0
 44V  CONST_12  H9   N09  C10  C04  180.00   0.0  0
 44V  CONST_13  H10  N12  C08  N07    0.00   0.0  0
 44V  Var_01    C05  N06  C01  C02   34.65  30.0  1
 44V  Var_02    C05  C04  N03  C02  -20.15  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
 44V  chir_01  C02  C01  C13  N03  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
 44V  plan-1  C01  0.020
 44V  plan-1  N03  0.020
 44V  plan-1  C04  0.020
 44V  plan-1  C05  0.020
 44V  plan-1  N06  0.020
 44V  plan-1  N07  0.020
 44V  plan-1  C08  0.020
 44V  plan-1  N09  0.020
 44V  plan-1  C10  0.020
 44V  plan-1  O11  0.020
 44V  plan-1  N12  0.020
 44V  plan-1  H8   0.020
 44V  plan-1  H9   0.020
 44V  plan-1  H10  0.020
 44V  plan-1  H11  0.020
 44V  plan-2  C02  0.020
 44V  plan-2  N03  0.020
 44V  plan-2  C04  0.020
 44V  plan-2  H7   0.020

