# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:21:33 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: 2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c([nH]c3ccc(O)cc23)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
 N0Z  N0Z  2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol  ligand  25  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N0Z
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
 N0Z  CAM  C  CR16  0  -0.557  -60.5767  -14.6564  24.2070
 N0Z  CAI  C  CR56  0   0.102  -61.0892  -13.4429  23.7484
 N0Z  C5   C  CR56  0  -0.152  -62.3842  -12.8217  23.7531
 N0Z  C4   C  CR6   0   0.410  -63.6858  -13.1322  24.1815
 N0Z  NAO  N  NH2   0  -0.831  -63.9883  -14.2890  24.7985
 N0Z  N3   N  N     0  -0.519  -64.6729  -12.2553  24.0082
 N0Z  C2   C  CR6   0   0.532  -64.3958  -11.0859  23.4179
 N0Z  NAN  N  NH2   0  -0.823  -65.4258  -10.2163  23.3069
 N0Z  N1   N  N     0  -0.516  -63.2129  -10.6786  22.9542
 N0Z  C6   C  CR56  0   0.492  -62.2459  -11.5660  23.1408
 N0Z  NAG  N  NR15  0  -0.763  -60.9556  -11.4005  22.7650
 N0Z  CAH  C  CR56  0   0.320  -60.2264  -12.5218  23.1183
 N0Z  CAJ  C  CR16  0  -0.289  -58.8815  -12.7943  22.9359
 N0Z  CAK  C  CR16  0  -0.368  -58.3871  -14.0067  23.3907
 N0Z  CAL  C  CR6   0   0.373  -59.2271  -14.9309  24.0225
 N0Z  OAP  O  OH1   0  -0.645  -58.6626  -16.0890  24.4412
 N0Z  H1   H  HCR6  0   0.252  -61.2058  -15.3834  24.7084
 N0Z  H2   H  HNH2  0   0.395  -64.9613  -14.5146  24.9223
 N0Z  H3   H  HNH2  0   0.407  -63.3653  -15.0743  24.7334
 N0Z  H4   H  HNH2  0   0.390  -65.3192   -9.4353  22.6829
 N0Z  H5   H  HNH2  0   0.390  -66.3592  -10.5695  23.4260
 N0Z  H6   H  HNR5  0   0.407  -60.5921  -10.5857  22.2983
 N0Z  H7   H  HCR6  0   0.265  -58.2248  -12.0840  22.4501
 N0Z  H8   H  HCR6  0   0.260  -57.3394  -14.2456  23.2594
 N0Z  H9   H  HOH1  0   0.471  -59.3267  -16.6536  24.8504

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
 N0Z  NAG  CAH  aromatic  1.383  0.020  1.383
 N0Z  NAG  C6   aromatic  1.354  0.020  1.354
 N0Z  CAJ  CAH  aromatic  1.384  0.020  1.384
 N0Z  CAJ  CAK  aromatic  1.386  0.020  1.386
 N0Z  N1   C6   aromatic  1.326  0.020  1.326
 N0Z  N1   C2   aromatic  1.334  0.020  1.334
 N0Z  CAH  CAI  aromatic  1.411  0.020  1.411
 N0Z  C6   C5   aromatic  1.404  0.020  1.404
 N0Z  CAK  CAL  aromatic  1.400  0.020  1.400
 N0Z  NAN  C2   single    1.353  0.020  1.353
 N0Z  C2   N3   aromatic  1.339  0.020  1.339
 N0Z  CAI  C5   aromatic  1.436  0.020  1.436
 N0Z  CAI  CAM  aromatic  1.395  0.020  1.395
 N0Z  C5   C4   aromatic  1.405  0.020  1.405
 N0Z  CAL  CAM  aromatic  1.390  0.020  1.390
 N0Z  CAL  OAP  single    1.355  0.020  1.355
 N0Z  N3   C4   aromatic  1.332  0.020  1.332
 N0Z  C4   NAO  single    1.345  0.020  1.345
 N0Z  CAM  H1   single    0.930  0.020  1.080
 N0Z  NAO  H2   single    0.890  0.020  1.040
 N0Z  NAO  H3   single    0.890  0.020  1.040
 N0Z  NAN  H4   single    0.890  0.020  1.040
 N0Z  NAN  H5   single    0.890  0.020  1.040
 N0Z  NAG  H6   single    0.860  0.020  1.020
 N0Z  CAJ  H7   single    0.930  0.020  1.080
 N0Z  CAK  H8   single    0.930  0.020  1.080
 N0Z  OAP  H9   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
 N0Z  H1   CAM  CAL  119.50  3.000
 N0Z  H1   CAM  CAI  121.48  3.000
 N0Z  CAL  CAM  CAI  119.02  3.000
 N0Z  CAH  CAI  C5   105.69  3.000
 N0Z  C5   CAI  CAM  134.95  3.000
 N0Z  CAH  CAI  CAM  119.35  3.000
 N0Z  C6   C5   C4   114.96  3.000
 N0Z  C4   C5   CAI  137.79  3.000
 N0Z  C6   C5   CAI  107.26  3.000
 N0Z  N3   C4   NAO  117.34  3.000
 N0Z  NAO  C4   C5   122.55  3.000
 N0Z  N3   C4   C5   120.09  3.000
 N0Z  H3   NAO  H2   115.61  3.000
 N0Z  H3   NAO  C4   120.20  3.000
 N0Z  H2   NAO  C4   117.80  3.000
 N0Z  C2   N3   C4   118.63  3.000
 N0Z  N1   C2   NAN  116.76  3.000
 N0Z  NAN  C2   N3   116.11  3.000
 N0Z  N1   C2   N3   127.11  3.000
 N0Z  H5   NAN  H4   116.42  3.000
 N0Z  H5   NAN  C2   118.13  3.000
 N0Z  H4   NAN  C2   118.01  3.000
 N0Z  C6   N1   C2   113.17  3.000
 N0Z  NAG  C6   N1   125.04  3.000
 N0Z  N1   C6   C5   126.04  3.000
 N0Z  NAG  C6   C5   108.92  3.000
 N0Z  H6   NAG  CAH  125.73  3.000
 N0Z  H6   NAG  C6   124.87  3.000
 N0Z  CAH  NAG  C6   109.41  3.000
 N0Z  CAJ  CAH  NAG  129.64  3.000
 N0Z  CAJ  CAH  CAI  121.64  3.000
 N0Z  NAG  CAH  CAI  108.72  3.000
 N0Z  H7   CAJ  CAK  120.32  3.000
 N0Z  H7   CAJ  CAH  121.29  3.000
 N0Z  CAK  CAJ  CAH  118.39  3.000
 N0Z  H8   CAK  CAL  119.33  3.000
 N0Z  H8   CAK  CAJ  119.89  3.000
 N0Z  CAL  CAK  CAJ  120.77  3.000
 N0Z  OAP  CAL  CAK  116.99  3.000
 N0Z  OAP  CAL  CAM  122.18  3.000
 N0Z  CAK  CAL  CAM  120.83  3.000
 N0Z  H9   OAP  CAL  110.20  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
 N0Z  CONST_01  NAG  CAH  CAI  CAM  180.00  0.0  0
 N0Z  CONST_02  CAJ  CAH  CAI  CAM    0.00  0.0  0
 N0Z  CONST_03  C6   C5   CAI  CAM  180.00  0.0  0
 N0Z  CONST_04  C4   C5   CAI  CAM    0.00  0.0  0
 N0Z  CONST_05  CAJ  CAK  CAL  CAM    0.00  0.0  0
 N0Z  CONST_06  C6   NAG  CAH  CAI    0.00  0.0  0
 N0Z  CONST_07  CAK  CAJ  CAH  CAI    0.00  0.0  0
 N0Z  CONST_08  NAG  C6   C5   CAI    0.00  0.0  0
 N0Z  CONST_09  N1   C6   C5   CAI  180.00  0.0  0
 N0Z  CONST_10  N3   C4   C5   CAI  180.00  0.0  0
 N0Z  CONST_11  CAK  CAL  CAM  CAI    0.00  0.0  0
 N0Z  CONST_12  CAH  NAG  C6   C5     0.00  0.0  0
 N0Z  CONST_13  C2   N1   C6   C5     0.00  0.0  0
 N0Z  CONST_14  NAG  CAH  CAI  C5     0.00  0.0  0
 N0Z  CONST_15  CAJ  CAH  CAI  C5   180.00  0.0  0
 N0Z  CONST_16  CAL  CAM  CAI  C5   180.00  0.0  0
 N0Z  CONST_17  C2   N3   C4   C5     0.00  0.0  0
 N0Z  CONST_18  NAG  C6   C5   C4   180.00  0.0  0
 N0Z  CONST_19  N1   C6   C5   C4     0.00  0.0  0
 N0Z  CONST_20  CAH  CAI  C5   C4   180.00  0.0  0
 N0Z  CONST_21  N1   C2   N3   C4     0.00  0.0  0
 N0Z  CONST_22  C6   N1   C2   N3     0.00  0.0  0
 N0Z  CONST_23  C6   C5   C4   N3     0.00  0.0  0
 N0Z  CONST_24  NAG  C6   N1   C2   180.00  0.0  0
 N0Z  CONST_25  CAH  NAG  C6   N1   180.00  0.0  0
 N0Z  CONST_26  CAJ  CAH  NAG  C6   180.00  0.0  0
 N0Z  CONST_27  CAH  CAI  C5   C6     0.00  0.0  0
 N0Z  CONST_28  CAK  CAJ  CAH  NAG  180.00  0.0  0
 N0Z  CONST_29  CAL  CAK  CAJ  CAH    0.00  0.0  0
 N0Z  CONST_30  CAL  CAM  CAI  CAH    0.00  0.0  0
 N0Z  CONST_31  NAO  C4   C5   CAI    0.00  0.0  0
 N0Z  CONST_32  OAP  CAL  CAM  CAI  180.00  0.0  0
 N0Z  CONST_33  NAN  C2   N3   C4   180.00  0.0  0
 N0Z  CONST_34  C6   C5   C4   NAO  180.00  0.0  0
 N0Z  CONST_35  C2   N3   C4   NAO  180.00  0.0  0
 N0Z  CONST_36  C6   N1   C2   NAN  180.00  0.0  0
 N0Z  CONST_37  OAP  CAL  CAK  CAJ  180.00  0.0  0
 N0Z  CONST_38  H8   CAK  CAL  CAM  180.00  0.0  0
 N0Z  CONST_39  H6   NAG  CAH  CAI  180.00  0.0  0
 N0Z  CONST_40  H7   CAJ  CAH  CAI  180.00  0.0  0
 N0Z  CONST_41  H1   CAM  CAI  C5     0.00  0.0  0
 N0Z  CONST_42  H2   NAO  C4   C5   180.00  0.0  0
 N0Z  CONST_44  H4   NAN  C2   N3   180.00  0.0  0

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
 N0Z  plan-1  CAM  0.020
 N0Z  plan-1  CAI  0.020
 N0Z  plan-1  C5   0.020
 N0Z  plan-1  C4   0.020
 N0Z  plan-1  NAO  0.020
 N0Z  plan-1  N3   0.020
 N0Z  plan-1  C2   0.020
 N0Z  plan-1  NAN  0.020
 N0Z  plan-1  N1   0.020
 N0Z  plan-1  C6   0.020
 N0Z  plan-1  NAG  0.020
 N0Z  plan-1  CAH  0.020
 N0Z  plan-1  CAJ  0.020
 N0Z  plan-1  CAK  0.020
 N0Z  plan-1  CAL  0.020
 N0Z  plan-1  OAP  0.020
 N0Z  plan-1  H1   0.020
 N0Z  plan-1  H6   0.020
 N0Z  plan-1  H7   0.020
 N0Z  plan-1  H8   0.020
 N0Z  plan-2  C4   0.020
 N0Z  plan-2  NAO  0.020
 N0Z  plan-2  H2   0.020
 N0Z  plan-2  H3   0.020
 N0Z  plan-3  C2   0.020
 N0Z  plan-3  NAN  0.020
 N0Z  plan-3  H4   0.020
 N0Z  plan-3  H5   0.020

