# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 20:07:31 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: 4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)C1(CCN(CC1)C(=O)COC)Cc2ccc(cc2)c3cc(Cl)cc(Cl)c3
#
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
 GZM  GZM  "4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide"
  ligand  59  31  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GZM
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
 GZM  C2   C   CH2   0  -0.319  -72.3302  -20.1665  30.0874
 GZM  C3   C   CH2   0  -0.425  -72.3202  -18.9210  29.2134
 GZM  C4   C   CT    0  -0.252  -71.0557  -18.0685  29.4140
 GZM  C5   C   CH2   0  -0.402  -70.9050  -17.7969  30.9145
 GZM  C6   C   CH2   0  -0.330  -70.9873  -19.0599  31.7678
 GZM  C8   C   CH2   0  -0.495  -71.2476  -16.7426  28.6332
 GZM  C9   C   CR6   0   0.134  -70.0474  -15.8395  28.5844
 GZM  C10  C   CR16  0  -0.291  -69.1567  -15.8899  27.5134
 GZM  C11  C   CR16  0  -0.289  -68.0516  -15.0563  27.4591
 GZM  C12  C   CR16  0  -0.301  -69.7967  -14.9164  29.5973
 GZM  C13  C   CR16  0  -0.287  -68.6947  -14.0779  29.5467
 GZM  C14  C   CR6   0   0.069  -67.8027  -14.1340  28.4755
 GZM  C15  C   CR6   0   0.080  -66.6359  -13.2322  28.4077
 GZM  C16  C   CR16  0  -0.262  -65.4147  -13.6955  27.9187
 GZM  C17  C   CR6   0  -0.026  -64.3318  -12.8364  27.8528
 GZM  C18  C   CR16  0  -0.189  -64.4169  -11.5163  28.2646
 GZM  C20  C   CH2   0  -0.263  -73.0208  -19.4627  33.7633
 GZM  C22  C   CH3   0  -0.400  -74.0268  -19.3309  35.8488
 GZM  C26  C   CR6   0  -0.026  -65.6367  -11.0741  28.7503
 GZM  C27  C   CR16  0  -0.263  -66.7408  -11.9056  28.8252
 GZM  C28  C   C     0   0.607  -69.7976  -18.7677  28.8737
 GZM  C30  C   CH2   0  -0.259  -68.7376  -19.7961  26.9170
 GZM  C32  C   CH3   0  -0.704  -69.0677  -19.9995  25.4509
 GZM  N29  N   NH1   0  -0.636  -69.8737  -19.2259  27.6145
 GZM  N7   N   NT    0  -0.446  -72.2047  -19.7994  31.4852
 GZM  O21  O   O2    0  -0.471  -74.1482  -19.7712  34.5198
 GZM  O25  O   O     0  -0.485  -74.2879  -20.4964  32.0222
 GZM  O33  O   O     0  -0.482  -68.7689  -18.8677  29.5286
 GZM  CL1  CL  CL    0  -0.112  -65.7797   -9.4288  29.2654
 GZM  CL2  CL  CL    0  -0.112  -62.8211  -13.4272  27.2520
 GZM  H1   H   HCH2  0   0.269  -73.2492  -20.7267  29.9399
 GZM  H2   H   HCH2  0   0.246  -71.5009  -20.8315  29.8229
 GZM  H3   H   HCH2  0   0.249  -73.1879  -18.3058  29.4704
 GZM  H4   H   HCH2  0   0.247  -72.4578  -19.2080  28.1685
 GZM  H5   H   HCH2  0   0.250  -69.9665  -17.2877  31.1329
 GZM  H6   H   HCH2  0   0.240  -71.7102  -17.1221  31.2207
 GZM  H7   H   HCH2  0   0.254  -70.1334  -19.7120  31.5723
 GZM  H8   H   HCH2  0   0.270  -70.9307  -18.7871  32.8183
 GZM  H9   H   HCH2  0   0.262  -72.0860  -16.2123  29.0926
 GZM  H10  H   HCH2  0   0.258  -71.5600  -16.9757  27.6118
 GZM  H11  H   HCR6  0   0.254  -69.3377  -16.5805  26.6983
 GZM  H12  H   HCR6  0   0.257  -67.3959  -15.1072  26.5985
 GZM  H13  H   HCR6  0   0.254  -70.4772  -14.8447  30.4372
 GZM  H14  H   HCR6  0   0.255  -68.5234  -13.3817  30.3584
 GZM  H15  H   HCR6  0   0.283  -65.3033  -14.7261  27.6094
 GZM  H16  H   HCR6  0   0.301  -63.5630  -10.8557  28.2089
 GZM  H17  H   HCH2  0   0.236  -72.1167  -19.9251  34.1874
 GZM  H18  H   HCH2  0   0.235  -72.8363  -18.3772  33.7466
 GZM  H19  H   HCH3  0   0.236  -74.9398  -19.6055  36.3754
 GZM  H20  H   HCH3  0   0.206  -73.1771  -19.7970  36.3621
 GZM  H21  H   HCH3  0   0.206  -73.9023  -18.2433  35.9139
 GZM  H22  H   HCR6  0   0.283  -67.6836  -11.5179  29.1876
 GZM  H23  H   HCH2  0   0.234  -68.4562  -20.7477  27.3749
 GZM  H24  H   HCH2  0   0.231  -67.8771  -19.1304  27.0150
 GZM  H25  H   HCH3  0   0.246  -68.2136  -20.4308  24.9314
 GZM  H26  H   HCH3  0   0.234  -69.9131  -20.6768  25.3216
 GZM  H27  H   HCH3  0   0.235  -69.3116  -19.0530  24.9664
 GZM  H28  H   HNH1  0   0.402  -70.7239  -19.1067  27.0881
 GZM  C24  C   C     0   0.505  -73.2364  -19.9646  32.3398

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
 GZM  C32  C30  single    1.517  0.020  1.517
 GZM  C30  N29  single    1.450  0.020  1.450
 GZM  CL2  C17  single    1.730  0.020  1.730
 GZM  N29  C28  single    1.342  0.020  1.342
 GZM  C11  C10  aromatic  1.385  0.020  1.385
 GZM  C11  C14  aromatic  1.395  0.020  1.395
 GZM  C10  C9   aromatic  1.394  0.020  1.394
 GZM  C16  C17  aromatic  1.384  0.020  1.384
 GZM  C16  C15  aromatic  1.395  0.020  1.395
 GZM  C17  C18  aromatic  1.385  0.020  1.385
 GZM  C14  C15  single    1.476  0.020  1.476
 GZM  C14  C13  aromatic  1.395  0.020  1.395
 GZM  C15  C27  aromatic  1.395  0.020  1.395
 GZM  C8   C9   single    1.503  0.020  1.503
 GZM  C8   C4   single    1.551  0.020  1.551
 GZM  C9   C12  aromatic  1.393  0.020  1.393
 GZM  C18  C26  aromatic  1.385  0.020  1.385
 GZM  C28  C4   single    1.537  0.020  1.537
 GZM  C28  O33  double    1.223  0.020  1.223
 GZM  C3   C4   single    1.538  0.020  1.538
 GZM  C3   C2   single    1.522  0.020  1.522
 GZM  C27  C26  aromatic  1.384  0.020  1.384
 GZM  C26  CL1  single    1.730  0.020  1.730
 GZM  C4   C5   single    1.532  0.020  1.532
 GZM  C13  C12  aromatic  1.386  0.020  1.386
 GZM  C2   N7   single    1.451  0.020  1.451
 GZM  C5   C6   single    1.526  0.020  1.526
 GZM  N7   C6   single    1.452  0.020  1.452
 GZM  N7   C24  single    1.350  0.020  1.350
 GZM  O25  C24  double    1.220  0.020  1.220
 GZM  C24  C20  single    1.525  0.020  1.525
 GZM  C20  O21  single    1.392  0.020  1.392
 GZM  O21  C22  single    1.405  0.020  1.405
 GZM  C2   H1   single    0.970  0.020  1.090
 GZM  C2   H2   single    0.970  0.020  1.090
 GZM  C3   H3   single    0.970  0.020  1.090
 GZM  C3   H4   single    0.970  0.020  1.090
 GZM  C5   H5   single    0.970  0.020  1.090
 GZM  C5   H6   single    0.970  0.020  1.090
 GZM  C6   H7   single    0.970  0.020  1.090
 GZM  C6   H8   single    0.970  0.020  1.090
 GZM  C8   H9   single    0.970  0.020  1.090
 GZM  C8   H10  single    0.970  0.020  1.090
 GZM  C10  H11  single    0.930  0.020  1.080
 GZM  C11  H12  single    0.930  0.020  1.080
 GZM  C12  H13  single    0.930  0.020  1.080
 GZM  C13  H14  single    0.930  0.020  1.080
 GZM  C16  H15  single    0.930  0.020  1.080
 GZM  C18  H16  single    0.930  0.020  1.080
 GZM  C20  H17  single    0.970  0.020  1.090
 GZM  C20  H18  single    0.970  0.020  1.090
 GZM  C22  H19  single    0.970  0.020  1.090
 GZM  C22  H20  single    0.970  0.020  1.090
 GZM  C22  H21  single    0.970  0.020  1.090
 GZM  C27  H22  single    0.930  0.020  1.080
 GZM  C30  H23  single    0.970  0.020  1.090
 GZM  C30  H24  single    0.970  0.020  1.090
 GZM  C32  H25  single    0.970  0.020  1.090
 GZM  C32  H26  single    0.970  0.020  1.090
 GZM  C32  H27  single    0.970  0.020  1.090
 GZM  N29  H28  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
 GZM  H2   C2   H1   107.13  3.000
 GZM  H2   C2   N7   108.72  3.000
 GZM  H1   C2   N7   109.54  3.000
 GZM  H2   C2   C3   110.68  3.000
 GZM  H1   C2   C3   110.47  3.000
 GZM  N7   C2   C3   110.23  3.000
 GZM  H4   C3   H3   105.81  3.000
 GZM  H4   C3   C4   111.96  3.000
 GZM  H3   C3   C4   108.04  3.000
 GZM  H4   C3   C2   109.49  3.000
 GZM  H3   C3   C2   108.66  3.000
 GZM  C4   C3   C2   112.59  3.000
 GZM  C28  C4   C8   108.25  3.000
 GZM  C28  C4   C5   110.13  3.000
 GZM  C8   C4   C5   110.72  3.000
 GZM  C5   C4   C3   107.87  3.000
 GZM  C28  C4   C3   112.01  3.000
 GZM  C8   C4   C3   107.85  3.000
 GZM  H6   C5   H5   106.82  3.000
 GZM  H6   C5   C6   108.31  3.000
 GZM  H5   C5   C6   108.72  3.000
 GZM  H6   C5   C4   108.12  3.000
 GZM  H5   C5   C4   111.33  3.000
 GZM  C6   C5   C4   113.30  3.000
 GZM  H8   C6   H7   106.39  3.000
 GZM  H8   C6   N7   111.07  3.000
 GZM  H7   C6   N7   108.46  3.000
 GZM  H8   C6   C5   109.26  3.000
 GZM  H7   C6   C5   110.60  3.000
 GZM  N7   C6   C5   110.96  3.000
 GZM  H10  C8   H9   106.07  3.000
 GZM  H10  C8   C9   109.03  3.000
 GZM  H9   C8   C9   109.55  3.000
 GZM  H10  C8   C4   108.87  3.000
 GZM  H9   C8   C4   107.34  3.000
 GZM  C9   C8   C4   115.56  3.000
 GZM  C12  C9   C10  117.88  3.000
 GZM  C12  C9   C8   121.22  3.000
 GZM  C10  C9   C8   120.90  3.000
 GZM  H11  C10  C11  119.16  3.000
 GZM  H11  C10  C9   119.62  3.000
 GZM  C11  C10  C9   121.21  3.000
 GZM  H12  C11  C14  120.13  3.000
 GZM  H12  C11  C10  119.06  3.000
 GZM  C14  C11  C10  120.77  3.000
 GZM  H13  C12  C13  119.20  3.000
 GZM  H13  C12  C9   119.64  3.000
 GZM  C13  C12  C9   121.17  3.000
 GZM  H14  C13  C14  120.02  3.000
 GZM  H14  C13  C12  119.17  3.000
 GZM  C14  C13  C12  120.81  3.000
 GZM  C15  C14  C13  121.07  3.000
 GZM  C13  C14  C11  118.16  3.000
 GZM  C15  C14  C11  120.76  3.000
 GZM  C27  C15  C16  119.13  3.000
 GZM  C27  C15  C14  120.52  3.000
 GZM  C16  C15  C14  120.35  3.000
 GZM  H15  C16  C17  119.81  3.000
 GZM  H15  C16  C15  120.46  3.000
 GZM  C17  C16  C15  119.71  3.000
 GZM  CL2  C17  C18  118.83  3.000
 GZM  C18  C17  C16  121.96  3.000
 GZM  CL2  C17  C16  119.20  3.000
 GZM  H16  C18  C26  121.23  3.000
 GZM  H16  C18  C17  121.23  3.000
 GZM  C26  C18  C17  117.54  3.000
 GZM  H18  C20  H17  106.40  3.000
 GZM  H18  C20  O21  111.24  3.000
 GZM  H17  C20  O21  111.27  3.000
 GZM  H18  C20  C24  109.51  3.000
 GZM  H17  C20  C24  109.74  3.000
 GZM  O21  C20  C24  108.66  3.000
 GZM  H21  C22  H20  107.80  3.000
 GZM  H21  C22  H19  108.46  3.000
 GZM  H20  C22  H19  108.43  3.000
 GZM  H21  C22  O21  112.13  3.000
 GZM  H20  C22  O21  112.11  3.000
 GZM  H19  C22  O21  107.81  3.000
 GZM  CL1  C26  C27  119.29  3.000
 GZM  CL1  C26  C18  118.73  3.000
 GZM  C27  C26  C18  121.97  3.000
 GZM  H22  C27  C26  119.87  3.000
 GZM  H22  C27  C15  120.44  3.000
 GZM  C26  C27  C15  119.68  3.000
 GZM  O33  C28  N29  121.47  3.000
 GZM  O33  C28  C4   122.48  3.000
 GZM  N29  C28  C4   116.01  3.000
 GZM  H24  C30  H23  106.87  3.000
 GZM  H24  C30  N29  109.54  3.000
 GZM  H23  C30  N29  110.04  3.000
 GZM  H24  C30  C32  109.88  3.000
 GZM  H23  C30  C32  110.14  3.000
 GZM  N29  C30  C32  110.32  3.000
 GZM  H27  C32  H26  108.22  3.000
 GZM  H27  C32  H25  107.89  3.000
 GZM  H26  C32  H25  107.78  3.000
 GZM  H27  C32  C30  111.20  3.000
 GZM  H26  C32  C30  111.51  3.000
 GZM  H25  C32  C30  110.10  3.000
 GZM  H28  N29  C30  117.16  3.000
 GZM  H28  N29  C28  119.87  3.000
 GZM  C30  N29  C28  122.76  3.000
 GZM  C24  N7   C6   125.45  3.000
 GZM  C24  N7   C2   120.86  3.000
 GZM  C6   N7   C2   112.88  3.000
 GZM  C22  O21  C20  112.00  3.000
 GZM  O25  C24  N7   123.17  3.000
 GZM  O25  C24  C20  120.55  3.000
 GZM  N7   C24  C20  116.28  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
 GZM  CONST_01  C14  C11  C10  C9      0.00   0.0  0
 GZM  CONST_02  C14  C13  C12  C9      0.00   0.0  0
 GZM  CONST_03  C15  C14  C11  C10   180.00   0.0  0
 GZM  CONST_04  C13  C14  C11  C10     0.00   0.0  0
 GZM  CONST_05  C13  C12  C9   C10     0.00   0.0  0
 GZM  CONST_06  C12  C9   C10  C11     0.00   0.0  0
 GZM  CONST_09  C12  C13  C14  C11     0.00   0.0  0
 GZM  CONST_10  C15  C14  C13  C12   180.00   0.0  0
 GZM  CONST_13  C17  C16  C15  C14   180.00   0.0  0
 GZM  CONST_14  C26  C27  C15  C14   180.00   0.0  0
 GZM  CONST_15  C18  C17  C16  C15     0.00   0.0  0
 GZM  CONST_16  C18  C26  C27  C15     0.00   0.0  0
 GZM  CONST_17  C26  C18  C17  C16     0.00   0.0  0
 GZM  CONST_18  C26  C27  C15  C16     0.00   0.0  0
 GZM  CONST_19  C27  C15  C16  C17     0.00   0.0  0
 GZM  CONST_20  C27  C26  C18  C17     0.00   0.0  0
 GZM  CONST_21  C11  C10  C9   C8    180.00   0.0  0
 GZM  CONST_22  C13  C12  C9   C8    180.00   0.0  0
 GZM  CONST_23  CL2  C17  C16  C15   180.00   0.0  0
 GZM  CONST_24  CL1  C26  C27  C15   180.00   0.0  0
 GZM  CONST_25  CL1  C26  C18  C17   180.00   0.0  0
 GZM  CONST_26  CL2  C17  C18  C26   180.00   0.0  0
 GZM  CONST_27  H12  C11  C10  C9    180.00   0.0  0
 GZM  CONST_28  H14  C13  C12  C9    180.00   0.0  0
 GZM  CONST_29  H13  C12  C9   C10   180.00   0.0  0
 GZM  CONST_30  H14  C13  C14  C11   180.00   0.0  0
 GZM  CONST_31  H11  C10  C9   C12   180.00   0.0  0
 GZM  CONST_32  H12  C11  C14  C13   180.00   0.0  0
 GZM  CONST_33  H11  C10  C11  C14   180.00   0.0  0
 GZM  CONST_34  H15  C16  C15  C14     0.00   0.0  0
 GZM  CONST_35  H22  C27  C15  C14     0.00   0.0  0
 GZM  CONST_36  H13  C12  C13  C14   180.00   0.0  0
 GZM  CONST_37  H12  C11  C14  C15     0.00   0.0  0
 GZM  CONST_38  H14  C13  C14  C15     0.00   0.0  0
 GZM  CONST_39  H16  C18  C17  C16   180.00   0.0  0
 GZM  CONST_40  H22  C27  C15  C16   180.00   0.0  0
 GZM  CONST_41  H15  C16  C17  C18   180.00   0.0  0
 GZM  CONST_42  H22  C27  C26  C18   180.00   0.0  0
 GZM  CONST_43  H15  C16  C15  C27   180.00   0.0  0
 GZM  CONST_44  H16  C18  C26  C27   180.00   0.0  0
 GZM  CONST_45  O25  C24  N7   C2      0.00   0.0  0
 GZM  CONST_46  C20  C24  N7   C2    180.00   0.0  0
 GZM  CONST_47  O25  C24  N7   C6    180.00   0.0  0
 GZM  CONST_48  C20  C24  N7   C6      0.00   0.0  0
 GZM  CONST_49  C30  N29  C28  C4    180.00   0.0  0
 GZM  CONST_50  H28  N29  C28  C4      0.00   0.0  0
 GZM  CONST_51  O33  C28  N29  C30     0.00   0.0  0
 GZM  CONST_52  H28  N29  C28  O33   180.00   0.0  0
 GZM  Var_01    C5   C6   N7   C2     57.38  30.0  1
 GZM  Var_02    C6   N7   C2   C3    -59.01  30.0  1
 GZM  Var_03    N7   C2   C3   C4     57.15  30.0  1
 GZM  Var_04    N7   C6   C5   C4    -53.95  30.0  1
 GZM  Var_05    C24  N7   C2   C3    111.22  30.0  1
 GZM  Var_06    C10  C9   C8   C4     94.10  30.0  2
 GZM  Var_07    C12  C9   C8   C4    -86.63  30.0  2
 GZM  Var_08    C24  N7   C6   C5   -112.32  30.0  1
 GZM  Var_09    H7   C6   N7   C2    -64.29  30.0  1
 GZM  Var_10    H8   C6   N7   C2    179.13  30.0  1
 GZM  Var_11    H1   C2   C3   C4    178.36  30.0  1
 GZM  Var_12    H2   C2   C3   C4    -63.16  30.0  1
 GZM  Var_13    H7   C6   C5   C4     66.46  30.0  1
 GZM  Var_14    H8   C6   C5   C4   -176.75  30.0  1
 GZM  Var_15    H1   C2   N7   C6    179.23  30.0  1
 GZM  Var_16    H2   C2   N7   C6     62.47  30.0  1
 GZM  Var_17    H3   C3   C2   N7    -62.48  30.0  1
 GZM  Var_18    H4   C3   C2   N7   -177.61  30.0  1
 GZM  Var_19    H5   C5   C6   N7   -178.29  30.0  1
 GZM  Var_20    H6   C5   C6   N7     65.99  30.0  1
 GZM  Var_21    H9   C8   C9   C10  -144.54  30.0  2
 GZM  Var_22    H10  C8   C9   C10   -28.87  30.0  2
 GZM  Var_23    H9   C8   C9   C12    34.73  30.0  2
 GZM  Var_24    H10  C8   C9   C12   150.40  30.0  2
 GZM  Var_25    H1   C2   N7   C24   -10.53  30.0  1
 GZM  Var_26    H2   C2   N7   C24  -127.29  30.0  1
 GZM  Var_27    H7   C6   N7   C24   126.00  30.0  1
 GZM  Var_28    H8   C6   N7   C24     9.43  30.0  1
 GZM  Var_29    O21  C20  C24  N7   -177.04  30.0  3
 GZM  Var_30    H17  C20  C24  N7    -55.17  30.0  3
 GZM  Var_31    H18  C20  C24  N7     61.27  30.0  3
 GZM  Var_32    C24  C20  O21  C22  -179.66  30.0  1
 GZM  Var_33    C32  C30  N29  C28  -170.27  30.0  1
 GZM  Var_34    O25  C24  C20  O21     2.15  30.0  2
 GZM  Var_35    H19  C22  O21  C20   180.00  30.0  3
 GZM  Var_36    H20  C22  O21  C20   -60.74  30.0  3
 GZM  Var_37    H21  C22  O21  C20    60.69  30.0  3
 GZM  Var_38    H17  C20  O21  C22    59.41  30.0  1
 GZM  Var_39    H18  C20  O21  C22   -59.04  30.0  1
 GZM  Var_40    H23  C30  N29  C28    68.00  30.0  1
 GZM  Var_41    H24  C30  N29  C28   -49.20  30.0  1
 GZM  Var_42    H28  N29  C30  C32     4.45  30.0  3
 GZM  Var_43    H25  C32  C30  N29  -179.81  30.0  3
 GZM  Var_44    H26  C32  C30  N29   -60.23  30.0  3
 GZM  Var_45    H27  C32  C30  N29    60.66  30.0  3
 GZM  Var_46    H17  C20  C24  O25   124.01  30.0  3
 GZM  Var_47    H18  C20  C24  O25  -119.54  30.0  3

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
 GZM  chir_01  C4  C28  C3  C5  negativ

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
 GZM  plan-1  C8   0.020
 GZM  plan-1  C9   0.020
 GZM  plan-1  C10  0.020
 GZM  plan-1  C11  0.020
 GZM  plan-1  C12  0.020
 GZM  plan-1  C13  0.020
 GZM  plan-1  C14  0.020
 GZM  plan-1  C15  0.020
 GZM  plan-1  H11  0.020
 GZM  plan-1  H12  0.020
 GZM  plan-1  H13  0.020
 GZM  plan-1  H14  0.020
 GZM  plan-2  C14  0.020
 GZM  plan-2  C15  0.020
 GZM  plan-2  C16  0.020
 GZM  plan-2  C17  0.020
 GZM  plan-2  C18  0.020
 GZM  plan-2  C26  0.020
 GZM  plan-2  C27  0.020
 GZM  plan-2  CL1  0.020
 GZM  plan-2  CL2  0.020
 GZM  plan-2  H15  0.020
 GZM  plan-2  H16  0.020
 GZM  plan-2  H22  0.020
 GZM  plan-3  C2   0.020
 GZM  plan-3  C6   0.020
 GZM  plan-3  C20  0.020
 GZM  plan-3  N7   0.020
 GZM  plan-3  O25  0.020
 GZM  plan-3  C24  0.020
 GZM  plan-4  C4   0.020
 GZM  plan-4  C28  0.020
 GZM  plan-4  C30  0.020
 GZM  plan-4  N29  0.020
 GZM  plan-4  O33  0.020
 GZM  plan-4  H28  0.020

