# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:03:42 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl
#
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
 E1W  E1W  6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one  ligand  32  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E1W
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
 E1W  C17   C   C     0   0.521  -1.8187   1.7725  -0.6909
 E1W  C01   C   CH3   0  -0.721   4.1592   0.3520   1.3412
 E1W  C02   C   CR6   0   0.189   2.8114   0.4517   0.6958
 E1W  C03   C   CR16  0  -0.452   1.8831   1.3798   1.1507
 E1W  C04   C   CR6   0   0.383   0.6288   1.4501   0.5792
 E1W  C05   C   CR6   0   0.190   0.2551   0.5842  -0.4465
 E1W  C06   C   CR6   0   0.176   1.2048  -0.2630  -1.0242
 E1W  C07   C   CH3   0  -0.771   0.9341  -1.0171  -2.2923
 E1W  C08   C   CR6   0  -0.203   2.4511  -0.3326  -0.3983
 E1W  C11   C   CH2   0  -0.439  -1.8618  -0.6115  -1.0118
 E1W  C12   C   CR5   0   0.503  -2.4734  -1.0155   0.2846
 E1W  C19   C   CH2   0  -0.320  -1.0210   2.9039  -0.0855
 E1W  N10   N   NT    0  -0.547  -1.0977   0.6252  -0.8619
 E1W  N13   N   NR15  0  -0.458  -3.6475  -0.6089   0.7692
 E1W  N14   N   N     0  -0.068  -3.8370  -1.1550   1.9544
 E1W  N15   N   N     0  -0.141  -2.8094  -1.8738   2.1886
 E1W  N16   N   N     0  -0.325  -1.9428  -1.8144   1.1781
 E1W  O18   O   O     0  -0.452  -3.0048   1.8467  -0.9417
 E1W  O20   O   O2    0  -0.470  -0.2544   2.3893   0.9918
 E1W  CL    CL  CL    0  -0.118   3.6303  -1.4450  -1.0251
 E1W  H011  H   HCH3  0   0.253   4.9604   0.5656   0.6326
 E1W  H013  H   HCH3  0   0.255   4.2418   1.0576   2.1655
 E1W  H012  H   HCH3  0   0.254   4.3377  -0.6492   1.7357
 E1W  H031  H   HCR6  0   0.277   2.1386   2.0517   1.9603
 E1W  H072  H   HCH3  0   0.269   0.1074  -0.5789  -2.8481
 E1W  H071  H   HCH3  0   0.276   1.8070  -0.9848  -2.9419
 E1W  H073  H   HCH3  0   0.267   0.7094  -2.0712  -2.1152
 E1W  H111  H   HCH2  0   0.328  -1.2113  -1.4145  -1.3374
 E1W  H112  H   HCH2  0   0.322  -2.6220  -0.4820  -1.7789
 E1W  H191  H   HCH2  0   0.279  -0.3765   3.3786  -0.8347
 E1W  H192  H   HCH2  0   0.294  -1.7001   3.6498   0.3197
 E1W  H1    H   HNR5  0   0.450  -4.3353   0.0114   0.3632

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
 E1W  O20  C19   single    1.419  0.020  1.419
 E1W  O20  C04   single    1.354  0.020  1.354
 E1W  C19  C17   single    1.511  0.020  1.511
 E1W  C03  C04   aromatic  1.380  0.020  1.380
 E1W  C03  C02   aromatic  1.389  0.020  1.389
 E1W  C04  C05   aromatic  1.393  0.020  1.393
 E1W  O18  C17   double    1.215  0.020  1.215
 E1W  C17  N10   single    1.366  0.020  1.366
 E1W  C01  C02   single    1.498  0.020  1.498
 E1W  C02  C08   aromatic  1.394  0.020  1.394
 E1W  C05  N10   single    1.416  0.020  1.416
 E1W  C05  C06   aromatic  1.398  0.020  1.398
 E1W  N10  C11   single    1.461  0.020  1.461
 E1W  C08  C06   aromatic  1.396  0.020  1.396
 E1W  C08  CL    single    1.738  0.020  1.738
 E1W  C06  C07   single    1.500  0.020  1.500
 E1W  C11  C12   single    1.489  0.020  1.489
 E1W  N16  C12   aromatic  1.311  0.020  1.311
 E1W  N16  N15   aromatic  1.333  0.020  1.333
 E1W  C12  N13   aromatic  1.334  0.020  1.334
 E1W  N15  N14   aromatic  1.276  0.020  1.276
 E1W  N13  N14   aromatic  1.319  0.020  1.319
 E1W  C01  H011  single    0.970  0.020  1.090
 E1W  C01  H013  single    0.970  0.020  1.090
 E1W  C01  H012  single    0.970  0.020  1.090
 E1W  C03  H031  single    0.930  0.020  1.080
 E1W  C07  H072  single    0.970  0.020  1.090
 E1W  C07  H071  single    0.970  0.020  1.090
 E1W  C07  H073  single    0.970  0.020  1.090
 E1W  C11  H111  single    0.970  0.020  1.090
 E1W  C11  H112  single    0.970  0.020  1.090
 E1W  C19  H191  single    0.970  0.020  1.090
 E1W  C19  H192  single    0.970  0.020  1.090
 E1W  N13  H1    single    0.860  0.020  1.020

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
 E1W  O18   C17  N10   122.75  3.000
 E1W  N10   C17  C19   113.61  3.000
 E1W  O18   C17  C19   123.54  3.000
 E1W  H012  C01  H013  107.98  3.000
 E1W  H012  C01  H011  107.13  3.000
 E1W  H013  C01  H011  108.02  3.000
 E1W  H012  C01  C02   111.36  3.000
 E1W  H013  C01  C02   110.58  3.000
 E1W  H011  C01  C02   111.60  3.000
 E1W  C08   C02  C03   117.41  3.000
 E1W  C08   C02  C01   122.24  3.000
 E1W  C03   C02  C01   120.31  3.000
 E1W  H031  C03  C04   119.50  3.000
 E1W  H031  C03  C02   120.12  3.000
 E1W  C04   C03  C02   120.38  3.000
 E1W  O20   C04  C05   118.72  3.000
 E1W  C05   C04  C03   121.12  3.000
 E1W  O20   C04  C03   120.14  3.000
 E1W  N10   C05  C06   123.06  3.000
 E1W  C06   C05  C04   119.92  3.000
 E1W  N10   C05  C04   117.02  3.000
 E1W  C08   C06  C07   120.99  3.000
 E1W  C07   C06  C05   122.12  3.000
 E1W  C08   C06  C05   116.83  3.000
 E1W  H073  C07  H071  106.88  3.000
 E1W  H073  C07  H072  108.37  3.000
 E1W  H071  C07  H072  107.00  3.000
 E1W  H073  C07  C06   112.66  3.000
 E1W  H071  C07  C06   110.17  3.000
 E1W  H072  C07  C06   111.49  3.000
 E1W  CL    C08  C06   118.41  3.000
 E1W  CL    C08  C02   117.90  3.000
 E1W  C06   C08  C02   123.69  3.000
 E1W  H112  C11  H111  107.21  3.000
 E1W  H112  C11  N10   109.69  3.000
 E1W  H111  C11  N10   110.12  3.000
 E1W  H112  C11  C12   111.06  3.000
 E1W  H111  C11  C12   107.88  3.000
 E1W  N10   C11  C12   110.80  3.000
 E1W  N16   C12  N13   107.13  3.000
 E1W  N13   C12  C11   126.52  3.000
 E1W  N16   C12  C11   126.34  3.000
 E1W  H192  C19  H191  108.96  3.000
 E1W  H192  C19  O20   107.66  3.000
 E1W  H191  C19  O20   110.99  3.000
 E1W  H192  C19  C17   109.47  3.000
 E1W  H191  C19  C17   111.15  3.000
 E1W  O20   C19  C17   108.54  3.000
 E1W  C11   N10  C05   120.35  3.000
 E1W  C11   N10  C17   116.59  3.000
 E1W  C05   N10  C17   119.47  3.000
 E1W  H1    N13  N14   121.14  3.000
 E1W  H1    N13  C12   129.79  3.000
 E1W  N14   N13  C12   109.08  3.000
 E1W  N15   N14  N13   106.41  3.000
 E1W  N16   N15  N14   111.08  3.000
 E1W  N15   N16  C12   106.31  3.000
 E1W  C19   O20  C04   111.88  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
 E1W  CONST_01  C05   C04  C03  C02     0.00   0.0  0
 E1W  CONST_02  C05   C06  C08  C02     0.00   0.0  0
 E1W  CONST_03  C06   C05  C04  C03     0.00   0.0  0
 E1W  CONST_04  C06   C08  C02  C03     0.00   0.0  0
 E1W  CONST_05  C08   C02  C03  C04     0.00   0.0  0
 E1W  CONST_06  C08   C06  C05  C04     0.00   0.0  0
 E1W  CONST_07  N14   N15  N16  C12     0.00   0.0  0
 E1W  CONST_08  N15   N14  N13  C12     0.00   0.0  0
 E1W  CONST_09  N15   N16  C12  N13     0.00   0.0  0
 E1W  CONST_10  N16   N15  N14  N13     0.00   0.0  0
 E1W  CONST_11  N16   C12  N13  N14     0.00   0.0  0
 E1W  CONST_12  C19   C17  N10  C05     0.00   0.0  0
 E1W  CONST_13  C04   C03  C02  C01   180.00   0.0  0
 E1W  CONST_14  C06   C08  C02  C01   180.00   0.0  0
 E1W  CONST_15  C07   C06  C08  C02   180.00   0.0  0
 E1W  CONST_16  CL    C08  C02  C03   180.00   0.0  0
 E1W  CONST_17  C07   C06  C05  C04   180.00   0.0  0
 E1W  CONST_18  CL    C08  C06  C05   180.00   0.0  0
 E1W  CONST_19  N10   C05  C06  C07     0.00   0.0  0
 E1W  CONST_20  N15   N16  C12  C11   180.00   0.0  0
 E1W  CONST_21  N14   N13  C12  C11   180.00   0.0  0
 E1W  CONST_22  O18   C17  N10  C05   180.00   0.0  0
 E1W  CONST_24  H031  C03  C04  C05   180.00   0.0  0
 E1W  CONST_25  H1    N13  N14  N15   180.00   0.0  0
 E1W  Var_01    C04   C05  N10  C17    26.16  30.0  1
 E1W  Var_02    O20   C19  C17  N10   -44.27  30.0  1
 E1W  Var_03    C12   C11  N10  C17   -72.11  30.0  3
 E1W  Var_04    N16   C12  C11  N10   -91.81  30.0  2
 E1W  Var_05    H191  C19  O20  C04   -60.62  30.0  1
 E1W  Var_06    H011  C01  C02  C03  -118.82  30.0  2
 E1W  Var_07    H072  C07  C06  C05    19.28  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
 E1W  plan-1  C11   0.020
 E1W  plan-1  C12   0.020
 E1W  plan-1  N13   0.020
 E1W  plan-1  N14   0.020
 E1W  plan-1  N15   0.020
 E1W  plan-1  N16   0.020
 E1W  plan-1  H1    0.020
 E1W  plan-2  C01   0.020
 E1W  plan-2  C02   0.020
 E1W  plan-2  C03   0.020
 E1W  plan-2  C04   0.020
 E1W  plan-2  C05   0.020
 E1W  plan-2  C06   0.020
 E1W  plan-2  C07   0.020
 E1W  plan-2  C08   0.020
 E1W  plan-2  N10   0.020
 E1W  plan-2  O20   0.020
 E1W  plan-2  CL    0.020
 E1W  plan-2  H031  0.020
 E1W  plan-3  C17   0.020
 E1W  plan-3  C05   0.020
 E1W  plan-3  C11   0.020
 E1W  plan-3  C19   0.020
 E1W  plan-3  N10   0.020
 E1W  plan-3  O18   0.020

