# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 03:27:07 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1cc2)C(=O)NC4(CC4)C=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
 C7Q  C7Q  (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide  ligand  58  32  .  2021-08-07  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_C7Q
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
 C7Q  C1   C   C1    0  -0.340   0.8839  -2.8782   2.2256
 C7Q  C2   C   C     0   0.446   1.5891  -3.2907   1.1028
 C7Q  C3   C   C     0  -0.135   2.2165  -2.3048   0.3398
 C7Q  C4   C   C1    0  -0.230   2.1464  -0.9650   0.6719
 C7Q  C5   C   C     0   0.106   1.4205  -0.5512   1.7854
 C7Q  C6   C   C1    0  -0.314   0.7988  -1.5317   2.5503
 C7Q  O7   O   O2    0  -0.482   1.7258  -4.5765   0.7174
 C7Q  C8   C   CH2   0  -0.252   0.5909  -5.4482   0.8506
 C7Q  C9   C   CH2   0  -0.509   1.3405   0.8908   2.2108
 C7Q  C10  C   CH1   0  -0.199   0.5163   1.8611   1.3533
 C7Q  N11  N   NH1   0  -0.636  -0.8079   1.3874   1.0094
 C7Q  C12  C   C     0   0.569   1.2553   2.4163   0.1303
 C7Q  C13  C   C     0   0.481  -1.0796   0.6569  -0.0894
 C7Q  C14  C   CR6   0  -0.054  -2.5335   0.3669  -0.3186
 C7Q  O15  O   O     0  -0.445  -0.2263   0.3030  -0.8845
 C7Q  N16  N   NH1   0  -0.662   0.5191   3.2595  -0.6177
 C7Q  C17  C   CT    0   0.123   1.0257   3.8730  -1.7903
 C7Q  C18  C   C1    0  -0.030   1.8613   5.0775  -1.6064
 C7Q  N19  N   N     0  -0.552   2.1031   5.5646  -0.4664
 C7Q  O20  O   O     0  -0.472   2.4271   2.1787  -0.0950
 C7Q  C21  C   CH2   0  -0.465   1.3472   2.9849  -2.9650
 C7Q  C22  C   CH2   0  -0.487   0.1373   3.8440  -3.0116
 C7Q  C23  C   CR16  0  -0.260  -3.3830   1.4316  -0.5913
 C7Q  C24  C   CR16  0  -0.263  -4.7117   1.2053  -0.9267
 C7Q  C25  C   CR16  0  -0.236  -5.1847  -0.0952  -0.9793
 C7Q  C26  C   CR16  0  -0.329  -4.3389  -1.1596  -0.6861
 C7Q  C27  C   CR6   0   0.123  -3.0060  -0.9529  -0.3499
 C7Q  C28  C   CH2   0  -0.504  -2.0775  -2.0754   0.0277
 C7Q  C29  C   CH2   0  -0.503  -2.6557  -3.4940   0.0554
 C7Q  CL   CL  CL    0  -0.129   3.1070  -2.7845  -1.0688
 C7Q  C31  C   C1    0  -0.251  -0.5750  -4.8848   0.1104
 C7Q  C32  C   C1    0  -0.192  -1.6304  -4.3577   0.7214
 C7Q  H1   H   H     0   0.271   0.3885  -3.6034   2.8570
 C7Q  H2   H   H     0   0.268   2.6544  -0.2382   0.0551
 C7Q  H3   H   H     0   0.253   0.2381  -1.2457   3.4321
 C7Q  H4   H   HCH2  0   0.258   0.9310  -6.3953   0.4328
 C7Q  H5   H   HCH2  0   0.233   0.3465  -5.6208   1.9031
 C7Q  H6   H   HCH2  0   0.259   0.9021   0.9177   3.2103
 C7Q  H7   H   HCH2  0   0.259   2.3422   1.3120   2.3191
 C7Q  H8   H   HCH1  0   0.303   0.3495   2.7366   1.9895
 C7Q  H9   H   HNH1  0   0.412  -1.5579   1.5959   1.6496
 C7Q  H10  H   HNH1  0   0.397  -0.4080   3.5087  -0.3121
 C7Q  H11  H   H     0   0.216   2.2422   5.5039  -2.5396
 C7Q  H12  H   H     0   0.344   2.6900   6.3887  -0.5568
 C7Q  H13  H   HCH2  0   0.264   2.2007   3.2507  -3.5756
 C7Q  H14  H   HCH2  0   0.277   1.2133   1.9235  -2.8073
 C7Q  H15  H   HCH2  0   0.271  -0.8314   3.3752  -2.8911
 C7Q  H16  H   HCH2  0   0.269   0.1370   4.7180  -3.6501
 C7Q  H17  H   HCR6  0   0.258  -3.0063   2.4471  -0.5544
 C7Q  H18  H   HCR6  0   0.259  -5.3658   2.0392  -1.1442
 C7Q  H19  H   HCR6  0   0.259  -6.2167  -0.2893  -1.2416
 C7Q  H20  H   HCR6  0   0.258  -4.7360  -2.1659  -0.7200
 C7Q  H21  H   HCH2  0   0.262  -1.2142  -2.0785  -0.6402
 C7Q  H22  H   HCH2  0   0.258  -1.6588  -1.8478   1.0135
 C7Q  H23  H   HCH2  0   0.240  -3.5917  -3.5233   0.6167
 C7Q  H24  H   HCH2  0   0.247  -2.8695  -3.8359  -0.9600
 C7Q  H25  H   H     0   0.243  -0.4718  -4.8002  -0.9688
 C7Q  H26  H   H     0   0.246  -1.7020  -4.4297   1.8040

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
 C7Q  CL   C3   single    1.734  0.020  1.734
 C7Q  C24  C25  aromatic  1.385  0.020  1.385
 C7Q  C24  C23  aromatic  1.389  0.020  1.389
 C7Q  C25  C26  aromatic  1.391  0.020  1.391
 C7Q  C23  C14  single    1.389  0.020  1.389
 C7Q  C4   C3   aromatic  1.382  0.020  1.382
 C7Q  C4   C5   aromatic  1.392  0.020  1.392
 C7Q  C3   C2   aromatic  1.396  0.020  1.396
 C7Q  O20  C12  double    1.217  0.020  1.217
 C7Q  C26  C27  single    1.390  0.020  1.390
 C7Q  C9   C5   single    1.506  0.020  1.506
 C7Q  C9   C10  single    1.535  0.020  1.535
 C7Q  N11  C10  single    1.448  0.020  1.448
 C7Q  N11  C13  single    1.347  0.020  1.347
 C7Q  C14  C27  aromatic  1.402  0.020  1.402
 C7Q  C14  C13  single    1.500  0.020  1.500
 C7Q  C5   C6   aromatic  1.390  0.020  1.390
 C7Q  C12  C10  single    1.533  0.020  1.533
 C7Q  C12  N16  single    1.346  0.020  1.346
 C7Q  C27  C28  single    1.505  0.020  1.505
 C7Q  C2   O7   single    1.349  0.020  1.349
 C7Q  C2   C1   aromatic  1.389  0.020  1.389
 C7Q  C18  N19  double    1.263  0.020  1.263
 C7Q  C18  C17  single    1.478  0.020  1.478
 C7Q  O7   C8   single    1.437  0.020  1.437
 C7Q  C13  O15  double    1.219  0.020  1.219
 C7Q  C31  C8   single    1.492  0.020  1.492
 C7Q  C31  C32  double    1.328  0.020  1.328
 C7Q  C29  C28  single    1.532  0.020  1.532
 C7Q  C29  C32  single    1.497  0.020  1.497
 C7Q  C21  C17  single    1.507  0.020  1.507
 C7Q  C21  C22  single    1.485  0.020  1.485
 C7Q  C17  N16  single    1.417  0.020  1.417
 C7Q  C17  C22  single    1.511  0.020  1.511
 C7Q  C6   C1   aromatic  1.388  0.020  1.388
 C7Q  C1   H1   single    0.930  0.020  1.080
 C7Q  C4   H2   single    0.930  0.020  1.080
 C7Q  C6   H3   single    0.930  0.020  1.080
 C7Q  C8   H4   single    0.970  0.020  1.090
 C7Q  C8   H5   single    0.970  0.020  1.090
 C7Q  C9   H6   single    0.970  0.020  1.090
 C7Q  C9   H7   single    0.970  0.020  1.090
 C7Q  C10  H8   single    0.970  0.020  1.090
 C7Q  N11  H9   single    0.860  0.020  1.020
 C7Q  N16  H10  single    0.860  0.020  1.020
 C7Q  C18  H11  single    0.930  0.020  1.080
 C7Q  N19  H12  single    0.890  0.020  1.040
 C7Q  C21  H13  single    0.970  0.020  1.090
 C7Q  C21  H14  single    0.970  0.020  1.090
 C7Q  C22  H15  single    0.970  0.020  1.090
 C7Q  C22  H16  single    0.970  0.020  1.090
 C7Q  C23  H17  single    0.930  0.020  1.080
 C7Q  C24  H18  single    0.930  0.020  1.080
 C7Q  C25  H19  single    0.930  0.020  1.080
 C7Q  C26  H20  single    0.930  0.020  1.080
 C7Q  C28  H21  single    0.970  0.020  1.090
 C7Q  C28  H22  single    0.970  0.020  1.090
 C7Q  C29  H23  single    0.970  0.020  1.090
 C7Q  C29  H24  single    0.970  0.020  1.090
 C7Q  C31  H25  single    0.930  0.020  1.080
 C7Q  C32  H26  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
 C7Q  H1   C1   C6   119.07  3.000
 C7Q  H1   C1   C2   120.35  3.000
 C7Q  C6   C1   C2   120.57  3.000
 C7Q  O7   C2   C3   118.13  3.000
 C7Q  O7   C2   C1   124.44  3.000
 C7Q  C3   C2   C1   117.42  3.000
 C7Q  CL   C3   C4   119.30  3.000
 C7Q  C4   C3   C2   122.04  3.000
 C7Q  CL   C3   C2   118.66  3.000
 C7Q  H2   C4   C5   120.13  3.000
 C7Q  H2   C4   C3   119.42  3.000
 C7Q  C5   C4   C3   120.45  3.000
 C7Q  C9   C5   C6   119.75  3.000
 C7Q  C6   C5   C4   117.62  3.000
 C7Q  C9   C5   C4   122.58  3.000
 C7Q  H3   C6   C5   119.54  3.000
 C7Q  H3   C6   C1   118.58  3.000
 C7Q  C5   C6   C1   121.88  3.000
 C7Q  C8   O7   C2   118.13  3.000
 C7Q  H5   C8   H4   107.54  3.000
 C7Q  H5   C8   C31  111.24  3.000
 C7Q  H4   C8   C31  112.46  3.000
 C7Q  H5   C8   O7   111.18  3.000
 C7Q  H4   C8   O7   104.19  3.000
 C7Q  C31  C8   O7   110.01  3.000
 C7Q  H7   C9   H6   105.55  3.000
 C7Q  H7   C9   C10  107.70  3.000
 C7Q  H6   C9   C10  106.27  3.000
 C7Q  H7   C9   C5   110.41  3.000
 C7Q  H6   C9   C5   107.68  3.000
 C7Q  C10  C9   C5   118.43  3.000
 C7Q  H8   C10  C12  104.32  3.000
 C7Q  H8   C10  N11  105.09  3.000
 C7Q  C12  C10  N11  111.71  3.000
 C7Q  H8   C10  C9   105.23  3.000
 C7Q  C12  C10  C9   114.57  3.000
 C7Q  N11  C10  C9   114.65  3.000
 C7Q  H9   N11  C13  118.69  3.000
 C7Q  H9   N11  C10  117.52  3.000
 C7Q  C13  N11  C10  123.76  3.000
 C7Q  O20  C12  N16  123.10  3.000
 C7Q  N16  C12  C10  113.98  3.000
 C7Q  O20  C12  C10  122.77  3.000
 C7Q  O15  C13  C14  121.51  3.000
 C7Q  O15  C13  N11  123.25  3.000
 C7Q  C14  C13  N11  115.15  3.000
 C7Q  C27  C14  C23  120.73  3.000
 C7Q  C27  C14  C13  120.80  3.000
 C7Q  C23  C14  C13  118.32  3.000
 C7Q  H10  N16  C17  118.22  3.000
 C7Q  H10  N16  C12  119.31  3.000
 C7Q  C17  N16  C12  122.37  3.000
 C7Q  C22  C17  C21   58.94  3.000
 C7Q  C22  C17  C18  116.67  3.000
 C7Q  C21  C17  C18  117.17  3.000
 C7Q  C22  C17  N16  116.78  3.000
 C7Q  C21  C17  N16  117.78  3.000
 C7Q  C18  C17  N16  116.88  3.000
 C7Q  H11  C18  N19  123.55  3.000
 C7Q  H11  C18  C17  114.10  3.000
 C7Q  N19  C18  C17  122.34  3.000
 C7Q  H12  N19  C18  110.07  3.000
 C7Q  H14  C21  H13  114.89  3.000
 C7Q  H14  C21  C22  118.14  3.000
 C7Q  H13  C21  C22  118.87  3.000
 C7Q  H14  C21  C17  115.99  3.000
 C7Q  H13  C21  C17  117.59  3.000
 C7Q  C22  C21  C17   60.64  3.000
 C7Q  H16  C22  H15  114.52  3.000
 C7Q  H16  C22  C21  119.08  3.000
 C7Q  H15  C22  C21  118.36  3.000
 C7Q  H16  C22  C17  117.49  3.000
 C7Q  H15  C22  C17  116.39  3.000
 C7Q  C21  C22  C17   60.42  3.000
 C7Q  H17  C23  C24  119.56  3.000
 C7Q  H17  C23  C14  119.93  3.000
 C7Q  C24  C23  C14  120.50  3.000
 C7Q  H18  C24  C25  120.64  3.000
 C7Q  H18  C24  C23  120.09  3.000
 C7Q  C25  C24  C23  119.27  3.000
 C7Q  H19  C25  C26  119.59  3.000
 C7Q  H19  C25  C24  120.22  3.000
 C7Q  C26  C25  C24  120.20  3.000
 C7Q  H20  C26  C27  119.84  3.000
 C7Q  H20  C26  C25  118.80  3.000
 C7Q  C27  C26  C25  121.35  3.000
 C7Q  C28  C27  C26  122.78  3.000
 C7Q  C28  C27  C14  119.24  3.000
 C7Q  C26  C27  C14  117.94  3.000
 C7Q  H22  C28  H21  104.43  3.000
 C7Q  H22  C28  C29  108.69  3.000
 C7Q  H21  C28  C29  107.88  3.000
 C7Q  H22  C28  C27  107.87  3.000
 C7Q  H21  C28  C27  109.67  3.000
 C7Q  C29  C28  C27  117.54  3.000
 C7Q  H24  C29  H23  107.56  3.000
 C7Q  H24  C29  C32  111.53  3.000
 C7Q  H23  C29  C32  110.06  3.000
 C7Q  H24  C29  C28  110.29  3.000
 C7Q  H23  C29  C28  110.95  3.000
 C7Q  C32  C29  C28  106.48  3.000
 C7Q  H25  C31  C32  120.07  3.000
 C7Q  H25  C31  C8   116.59  3.000
 C7Q  C32  C31  C8   122.86  3.000
 C7Q  H26  C32  C31  118.95  3.000
 C7Q  H26  C32  C29  115.85  3.000
 C7Q  C31  C32  C29  124.64  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
 C7Q  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 C7Q  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 C7Q  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 C7Q  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 C7Q  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 C7Q  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 C7Q  CONST_07  C25  C24  C23  C14     0.00   0.0  0
 C7Q  CONST_08  C25  C26  C27  C14     0.00   0.0  0
 C7Q  CONST_09  C26  C25  C24  C23     0.00   0.0  0
 C7Q  CONST_10  C26  C27  C14  C23     0.00   0.0  0
 C7Q  CONST_11  C27  C26  C25  C24     0.00   0.0  0
 C7Q  CONST_12  C27  C14  C23  C24     0.00   0.0  0
 C7Q  CONST_13  C14  C13  N11  C10   180.00   0.0  0
 C7Q  CONST_14  CL   C3   C2   C1    180.00   0.0  0
 C7Q  CONST_15  CL   C3   C4   C5    180.00   0.0  0
 C7Q  CONST_16  CL   C3   C2   O7      0.00   0.0  0
 C7Q  CONST_17  O15  C13  N11  C10     0.00   0.0  0
 C7Q  CONST_18  H2   C4   C3   C2    180.00   0.0  0
 C7Q  CONST_19  H3   C6   C1   C2    180.00   0.0  0
 C7Q  CONST_20  H1   C1   C2   C3    180.00   0.0  0
 C7Q  CONST_21  H17  C23  C14  C13     0.00   0.0  0
 C7Q  CONST_22  H18  C24  C23  C14   180.00   0.0  0
 C7Q  CONST_23  H20  C26  C27  C14   180.00   0.0  0
 C7Q  CONST_24  H19  C25  C24  C23   180.00   0.0  0
 C7Q  CONST_25  H9   N11  C13  C14     0.00   0.0  0
 C7Q  CONST_26  C17  N16  C12  C10   180.00   0.0  0
 C7Q  CONST_27  O20  C12  N16  C17     0.00   0.0  0
 C7Q  CONST_28  H10  N16  C12  C10     0.00   0.0  0
 C7Q  Var_01    C29  C32  C31  C8    164.43   0.0  0
 C7Q  Var_02    C31  C8   O7   C2     56.38  30.0  1
 C7Q  Var_03    C10  C9   C5   C4     71.49  30.0  1
 C7Q  Var_04    C32  C31  C8   O7   -107.98  30.0  1
 C7Q  Var_05    C23  C14  C13  N11    65.24  30.0  1
 C7Q  Var_06    C29  C28  C27  C14   176.67  30.0  1
 C7Q  Var_07    C32  C29  C28  C27  -168.57  30.0  1
 C7Q  Var_08    C31  C32  C29  C28   -82.57  30.0  1
 C7Q  Var_09    C22  C21  C17  N16   106.09  30.0  1
 C7Q  Var_10    H25  C31  C32  C29    -7.36   0.0  0
 C7Q  Var_11    H15  C22  C21  C17  -105.92  30.0  1
 C7Q  Var_12    C21  C17  N16  C12    66.15  30.0  2

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
 C7Q  chir_01  C10  C9   N11  C12  positiv
 C7Q  chir_02  C17  C21  N16  C22  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
 C7Q  plan-1  C1   0.020
 C7Q  plan-1  C2   0.020
 C7Q  plan-1  C3   0.020
 C7Q  plan-1  C4   0.020
 C7Q  plan-1  C5   0.020
 C7Q  plan-1  C6   0.020
 C7Q  plan-1  O7   0.020
 C7Q  plan-1  C9   0.020
 C7Q  plan-1  CL   0.020
 C7Q  plan-1  H1   0.020
 C7Q  plan-1  H2   0.020
 C7Q  plan-1  H3   0.020
 C7Q  plan-2  C8   0.020
 C7Q  plan-2  C29  0.020
 C7Q  plan-2  C31  0.020
 C7Q  plan-2  C32  0.020
 C7Q  plan-2  H25  0.020
 C7Q  plan-2  H26  0.020
 C7Q  plan-3  C13  0.020
 C7Q  plan-3  C14  0.020
 C7Q  plan-3  C23  0.020
 C7Q  plan-3  C24  0.020
 C7Q  plan-3  C25  0.020
 C7Q  plan-3  C26  0.020
 C7Q  plan-3  C27  0.020
 C7Q  plan-3  C28  0.020
 C7Q  plan-3  H17  0.020
 C7Q  plan-3  H18  0.020
 C7Q  plan-3  H19  0.020
 C7Q  plan-3  H20  0.020
 C7Q  plan-4  C10  0.020
 C7Q  plan-4  C12  0.020
 C7Q  plan-4  N16  0.020
 C7Q  plan-4  C17  0.020
 C7Q  plan-4  O20  0.020
 C7Q  plan-4  H10  0.020
 C7Q  plan-5  C10  0.020
 C7Q  plan-5  N11  0.020
 C7Q  plan-5  C13  0.020
 C7Q  plan-5  C14  0.020
 C7Q  plan-5  O15  0.020
 C7Q  plan-5  H9   0.020
 C7Q  plan-6  C17  0.020
 C7Q  plan-6  C18  0.020
 C7Q  plan-6  N19  0.020
 C7Q  plan-6  H11  0.020
 C7Q  plan-6  H12  0.020

