# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:26:40 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2c(NCC3CC3)ncnc2c1
#
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
 CX4  CX4  7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine  ligand  28  16  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CX4
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
 CX4  CAF   C   CH2   0  -0.490   5.7169  -0.7293  -0.0771
 CX4  CAG   C   CH2   0  -0.482   4.7005  -1.5808  -0.7746
 CX4  CAP   C   CH1   0  -0.302   4.3395  -0.8599   0.4904
 CX4  CAH   C   CH2   0  -0.254   3.4032   0.3114   0.4243
 CX4  NAK   N   NH1   0  -0.662   2.0359  -0.1604   0.2980
 CX4  C6    C   CR6   0   0.539   0.9859   0.6522   0.2004
 CX4  C5    C   CR66  0  -0.009  -0.3559   0.1406   0.0621
 CX4  CAD   C   CR16  0  -0.308  -0.6946  -1.2221   0.0319
 CX4  CAB   C   CR16  0  -0.214  -2.0001  -1.6207  -0.1017
 CX4  CAL   C   CR6   0  -0.035  -3.0011  -0.6441  -0.2097
 CX4  CLAA  CL  CL    0  -0.113  -4.6437  -1.1583  -0.3791
 CX4  CAE   C   CR16  0  -0.274  -2.7111   0.6939  -0.1827
 CX4  C4    C   CR66  0   0.244  -1.3727   1.1103  -0.0429
 CX4  N3    N   N     0  -0.470  -1.1081   2.4442  -0.0120
 CX4  C2    C   CR16  0   0.043   0.1468   2.7679   0.1249
 CX4  N1    N   N     0  -0.486   1.2050   1.9576   0.2339
 CX4  HAF   H   HCH2  0   0.256   6.5282  -1.2210   0.4430
 CX4  HAFA  H   HCH2  0   0.250   5.9901   0.2148  -0.5325
 CX4  HAG   H   HCH2  0   0.249   4.2805  -1.2132  -1.7033
 CX4  HAGA  H   HCH2  0   0.255   4.8167  -2.6559  -0.7335
 CX4  HAP   H   HCH1  0   0.271   4.2428  -1.4718   1.3818
 CX4  HAH   H   HCH2  0   0.250   3.4970   0.9300   1.3203
 CX4  HAHA  H   HCH2  0   0.237   3.6540   0.9524  -0.4261
 CX4  HNAK  H   HNH1  0   0.415   1.9037  -1.1557   0.2352
 CX4  HAD   H   HCR6  0   0.267   0.0620  -1.9911   0.1142
 CX4  HAB   H   HCR6  0   0.289  -2.2540  -2.6710  -0.1236
 CX4  HAE   H   HCR6  0   0.284  -3.4860   1.4441  -0.2635
 CX4  H2    H   HCR6  0   0.250   0.3746   3.8292   0.1550

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
 CX4  CAP   CAF   single    1.495  0.020  1.495
 CX4  CAG   CAF   single    1.498  0.020  1.498
 CX4  CAF   HAF   single    0.970  0.020  1.090
 CX4  CAF   HAFA  single    0.970  0.020  1.090
 CX4  CAP   CAG   single    1.500  0.020  1.500
 CX4  CAG   HAG   single    0.970  0.020  1.090
 CX4  CAG   HAGA  single    0.970  0.020  1.090
 CX4  CAH   CAP   single    1.501  0.020  1.501
 CX4  CAP   HAP   single    0.970  0.020  1.090
 CX4  NAK   CAH   single    1.452  0.020  1.452
 CX4  CAH   HAH   single    0.970  0.020  1.090
 CX4  CAH   HAHA  single    0.970  0.020  1.090
 CX4  C6    NAK   single    1.331  0.020  1.331
 CX4  NAK   HNAK  single    0.860  0.020  1.020
 CX4  C5    C6    aromatic  1.443  0.020  1.443
 CX4  N1    C6    aromatic  1.324  0.020  1.324
 CX4  C4    C5    aromatic  1.409  0.020  1.409
 CX4  C5    CAD   aromatic  1.404  0.020  1.404
 CX4  CAB   CAD   aromatic  1.372  0.020  1.372
 CX4  CAD   HAD   single    0.930  0.020  1.080
 CX4  CAL   CAB   aromatic  1.403  0.020  1.403
 CX4  CAB   HAB   single    0.930  0.020  1.080
 CX4  CLAA  CAL   single    1.730  0.020  1.730
 CX4  CAE   CAL   aromatic  1.369  0.020  1.369
 CX4  CAE   C4    aromatic  1.409  0.020  1.409
 CX4  CAE   HAE   single    0.930  0.020  1.080
 CX4  N3    C4    aromatic  1.360  0.020  1.360
 CX4  N3    C2    aromatic  1.303  0.020  1.303
 CX4  C2    N1    aromatic  1.337  0.020  1.337
 CX4  C2    H2    single    0.930  0.020  1.080

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
 CX4  HAFA  CAF  HAF   114.15  3.000
 CX4  HAFA  CAF  CAP   117.90  3.000
 CX4  HAF   CAF  CAP   117.94  3.000
 CX4  HAFA  CAF  CAG   118.08  3.000
 CX4  HAF   CAF  CAG   118.31  3.000
 CX4  CAP   CAF  CAG    60.14  3.000
 CX4  HAGA  CAG  HAG   114.29  3.000
 CX4  HAGA  CAG  CAP   118.11  3.000
 CX4  HAG   CAG  CAP   117.81  3.000
 CX4  HAGA  CAG  CAF   118.30  3.000
 CX4  HAG   CAG  CAF   117.98  3.000
 CX4  CAP   CAG  CAF    59.83  3.000
 CX4  HAP   CAP  CAH   114.86  3.000
 CX4  HAP   CAP  CAG   116.30  3.000
 CX4  CAH   CAP  CAG   119.21  3.000
 CX4  HAP   CAP  CAF   116.29  3.000
 CX4  CAH   CAP  CAF   119.32  3.000
 CX4  CAG   CAP  CAF    60.02  3.000
 CX4  HAHA  CAH  HAH   106.62  3.000
 CX4  HAHA  CAH  NAK   109.79  3.000
 CX4  HAH   CAH  NAK   109.64  3.000
 CX4  HAHA  CAH  CAP   110.39  3.000
 CX4  HAH   CAH  CAP   110.62  3.000
 CX4  NAK   CAH  CAP   109.73  3.000
 CX4  HNAK  NAK  C6    119.71  3.000
 CX4  HNAK  NAK  CAH   116.79  3.000
 CX4  C6    NAK  CAH   123.42  3.000
 CX4  N1    C6   C5    120.39  3.000
 CX4  N1    C6   NAK   118.00  3.000
 CX4  C5    C6   NAK   121.61  3.000
 CX4  C4    C5   CAD   119.49  3.000
 CX4  CAD   C5   C6    124.78  3.000
 CX4  C4    C5   C6    115.74  3.000
 CX4  HAD   CAD  CAB   117.81  3.000
 CX4  HAD   CAD  C5    121.29  3.000
 CX4  CAB   CAD  C5    120.90  3.000
 CX4  HAB   CAB  CAL   120.49  3.000
 CX4  HAB   CAB  CAD   120.53  3.000
 CX4  CAL   CAB  CAD   118.98  3.000
 CX4  CAE   CAL  CLAA  119.58  3.000
 CX4  CAE   CAL  CAB   121.85  3.000
 CX4  CLAA  CAL  CAB   118.57  3.000
 CX4  HAE   CAE  C4    118.89  3.000
 CX4  HAE   CAE  CAL   121.64  3.000
 CX4  C4    CAE  CAL   119.47  3.000
 CX4  N3    C4   CAE   118.49  3.000
 CX4  N3    C4   C5    122.20  3.000
 CX4  CAE   C4   C5    119.31  3.000
 CX4  C2    N3   C4    115.68  3.000
 CX4  H2    C2   N1    115.09  3.000
 CX4  H2    C2   N3    116.59  3.000
 CX4  N1    C2   N3    128.32  3.000
 CX4  C2    N1   C6    117.68  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
 CX4  CONST_01  CAE   C4   C5   C6     180.00   0.0  0
 CX4  CONST_02  N3    C4   C5   C6       0.00   0.0  0
 CX4  CONST_03  CAB   CAD  C5   C6     180.00   0.0  0
 CX4  CONST_04  N3    C2   N1   C6       0.00   0.0  0
 CX4  CONST_05  C2    N1   C6   C5       0.00   0.0  0
 CX4  CONST_06  CAL   CAE  C4   C5       0.00   0.0  0
 CX4  CONST_07  C2    N3   C4   C5       0.00   0.0  0
 CX4  CONST_08  CAL   CAB  CAD  C5       0.00   0.0  0
 CX4  CONST_09  N1    C6   C5   CAD    180.00   0.0  0
 CX4  CONST_10  CAE   C4   C5   CAD      0.00   0.0  0
 CX4  CONST_11  N3    C4   C5   CAD    180.00   0.0  0
 CX4  CONST_12  CAE   CAL  CAB  CAD      0.00   0.0  0
 CX4  CONST_13  C4    C5   CAD  CAB      0.00   0.0  0
 CX4  CONST_14  C4    CAE  CAL  CAB      0.00   0.0  0
 CX4  CONST_15  N3    C4   CAE  CAL    180.00   0.0  0
 CX4  CONST_16  C2    N3   C4   CAE    180.00   0.0  0
 CX4  CONST_17  N1    C6   C5   C4       0.00   0.0  0
 CX4  CONST_18  N1    C2   N3   C4       0.00   0.0  0
 CX4  CONST_19  C4    C5   C6   NAK    180.00   0.0  0
 CX4  CONST_20  CAD   C5   C6   NAK      0.00   0.0  0
 CX4  CONST_21  C2    N1   C6   NAK    180.00   0.0  0
 CX4  CONST_22  CLAA  CAL  CAB  CAD    180.00   0.0  0
 CX4  CONST_23  C4    CAE  CAL  CLAA   180.00   0.0  0
 CX4  CONST_24  HAD   CAD  C5   C6       0.00   0.0  0
 CX4  CONST_25  H2    C2   N1   C6     180.00   0.0  0
 CX4  CONST_26  HAE   CAE  C4   C5     180.00   0.0  0
 CX4  CONST_27  HAB   CAB  CAD  C5     180.00   0.0  0
 CX4  CONST_28  C5    C6   NAK  CAH    180.00   0.0  0
 CX4  CONST_29  N1    C6   NAK  CAH      0.00   0.0  0
 CX4  CONST_30  HNAK  NAK  C6   C5       0.00   0.0  0
 CX4  Var_01    CAH   CAP  CAG  CAF    108.98  30.0  1
 CX4  Var_02    NAK   CAH  CAP  CAF    148.19  30.0  1
 CX4  Var_03    C6    NAK  CAH  CAP   -179.14  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
 CX4  chir_01  CAP  CAF  CAG  CAH  both

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
 CX4  plan-1  NAK   0.020
 CX4  plan-1  C6    0.020
 CX4  plan-1  C5    0.020
 CX4  plan-1  CAD   0.020
 CX4  plan-1  CAB   0.020
 CX4  plan-1  CAL   0.020
 CX4  plan-1  CLAA  0.020
 CX4  plan-1  CAE   0.020
 CX4  plan-1  C4    0.020
 CX4  plan-1  N3    0.020
 CX4  plan-1  C2    0.020
 CX4  plan-1  N1    0.020
 CX4  plan-1  HAD   0.020
 CX4  plan-1  HAB   0.020
 CX4  plan-1  HAE   0.020
 CX4  plan-1  H2    0.020
 CX4  plan-2  CAH   0.020
 CX4  plan-2  NAK   0.020
 CX4  plan-2  C6    0.020
 CX4  plan-2  HNAK  0.020

