0TE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	CU1	sing	2.41Å	2.31Å
C1	C2	doub	1.38Å	1.43Å	Aromatic
C1	N1	sing	1.33Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.41Å	Aromatic
CU1	N1	sing	2.27Å	2.11Å
CU1	S1	sing	2.38Å	2.23Å
CU1	N3	sing	2.02Å	2.00Å
N1	C5	doub	1.34Å	1.41Å	Aromatic
C3	C4	doub	1.38Å	1.45Å	Aromatic
S1	C12	doub	1.68Å	1.75Å
C5	C4	sing	1.39Å	1.44Å	Aromatic
C5	C6	sing	1.49Å	1.52Å
N3	C6	doub	1.29Å	1.38Å
N3	N4	sing	1.38Å	1.46Å
C12	N4	sing	1.35Å	1.25Å
C12	S2	sing	1.76Å	1.83Å
C6	C7	sing	1.50Å	1.53Å
S2	C13	sing	1.80Å	1.82Å
C8	C7	doub	1.39Å	1.45Å	Aromatic
C8	C9	sing	1.38Å	1.42Å	Aromatic
C7	N2	sing	1.35Å	1.42Å	Aromatic
C9	C10	doub	1.37Å	1.39Å	Aromatic
N2	C11	doub	1.34Å	1.39Å	Aromatic
C10	C11	sing	1.37Å	1.44Å	Aromatic
C1	H1	sing	0.94Å	1.08Å
C2	H2	sing	0.94Å	1.08Å
C3	H3	sing	0.94Å	1.08Å
C4	H4	sing	0.93Å	1.08Å
C8	H5	sing	0.93Å	1.08Å
C9	H6	sing	0.94Å	1.08Å
C10	H7	sing	0.94Å	1.08Å
C11	H8	sing	0.94Å	1.08Å
C13	H9	sing	0.97Å	1.10Å
C13	H10	sing	0.97Å	1.10Å
C13	H11	sing	0.97Å	1.10Å
H12	N4	sing	0.89Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	CU1	N1	97.5°	93.4°
CL1	CU1	S1	97.2°	98.6°
CL1	CU1	N3	178.0°	174.8°
C2	C1	N1	117.3°	123.1°
C1	C2	C3	118.3°	118.5°
C2	C1	H1	121.4°	118.7°
C1	C2	H2	120.9°	120.7°
C1	N1	CU1	121.2°	123.6°
C1	N1	C5	126.9°	118.3°
N1	C1	H1	121.4°	118.2°
C2	C3	C4	123.6°	119.2°
C3	C2	H2	120.8°	120.8°
C2	C3	H3	118.2°	120.4°
N1	CU1	S1	165.3°	167.3°
N1	CU1	N3	80.5°	91.7°
CU1	N1	C5	111.9°	76.6°
S1	CU1	N3	84.8°	76.2°
CU1	S1	C12	97.1°	101.4°
CU1	N3	C6	119.5°	91.5°
CU1	N3	N4	119.3°	121.6°
N1	C5	C4	116.5°	122.0°
N1	C5	C6	116.3°	115.3°
C3	C4	C5	117.4°	118.8°
C4	C3	H3	118.2°	120.4°
C3	C4	H4	121.3°	120.6°
S1	C12	N4	125.7°	116.7°
S1	C12	S2	119.7°	124.0°
C4	C5	C6	127.2°	122.6°
C5	C4	H4	121.3°	120.5°
C5	C6	N3	111.8°	108.0°
C5	C6	C7	126.2°	123.2°
C6	N3	N4	121.2°	129.8°
N3	C6	C7	121.9°	128.8°
N3	N4	C12	113.2°	115.7°
N3	N4	H12	123.4°	119.2°
N4	C12	S2	114.7°	119.2°
C12	N4	H12	123.4°	125.0°
C12	S2	C13	102.2°	107.3°
C6	C7	C8	121.6°	122.2°
C6	C7	N2	116.4°	116.5°
S2	C13	H9	109.5°	109.4°
S2	C13	H10	109.4°	109.4°
S2	C13	H11	109.5°	109.4°
C7	C8	C9	113.8°	119.3°
C8	C7	N2	121.9°	121.4°
C7	C8	H5	123.1°	120.6°
C8	C9	C10	125.8°	119.3°
C9	C8	H5	123.1°	120.1°
C8	C9	H6	117.1°	120.3°
C7	N2	C11	121.0°	118.1°
C9	C10	C11	117.8°	118.4°
C10	C9	H6	117.1°	120.4°
C9	C10	H7	121.1°	120.9°
N2	C11	C10	119.7°	123.6°
N2	C11	H8	120.1°	118.0°
C11	C10	H7	121.1°	120.8°
C10	C11	H8	120.2°	118.4°
H9	C13	H10	109.5°	109.6°
H9	C13	H11	109.4°	109.6°
H10	C13	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	CU1	N1	C1	0.4°	40.0°
CL1	CU1	N1	S1	178.0°	160.9°
CL1	CU1	N1	N3	179.3°	179.4°
CL1	CU1	S1	N3	179.3°	179.7°
CL1	CU1	N1	C5	179.6°	155.3°
CL1	CU1	S1	C12	179.5°	164.4°
CL1	CU1	N3	C6	20.0°	171.0°
CL1	CU1	N3	N4	160.7°	30.8°
C2	C1	N1	H1	180.0°	177.7°
C1	C2	C3	H2	180.0°	179.5°
C2	C1	N1	CU1	179.7°	91.1°
C2	C1	N1	C5	0.2°	1.2°
C1	C2	C3	C4	0.3°	0.4°
C1	C2	C3	H3	179.8°	179.5°
N1	C1	C2	C3	0.2°	1.5°
C1	N1	CU1	C5	179.9°	115.3°
C1	N1	CU1	S1	178.4°	120.9°
C1	N1	CU1	N3	179.8°	139.4°
C1	N1	C5	C4	0.2°	0.2°
C1	N1	C5	C6	179.8°	177.9°
N1	C1	C2	H2	179.8°	178.9°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.3°	0.9°
C3	C2	C1	H1	179.9°	179.2°
C2	C3	C4	H4	179.7°	179.9°
N1	CU1	S1	N3	1.3°	19.1°
N1	CU1	S1	C12	1.4°	35.0°
CU1	N1	C5	C4	179.7°	121.3°
CU1	N1	C5	C6	0.1°	61.0°
N1	CU1	N3	C6	0.8°	15.9°
N1	CU1	N3	N4	179.8°	156.1°
CU1	N1	C1	H1	0.2°	86.6°
S1	CU1	N1	C5	1.6°	5.6°
S1	CU1	N3	C6	179.6°	168.3°
S1	CU1	N3	N4	0.2°	28.1°
CU1	S1	C12	N4	0.1°	6.3°
CU1	S1	C12	S2	179.8°	173.5°
N3	CU1	N1	C5	0.3°	24.1°
N3	CU1	S1	C12	0.1°	15.9°
CU1	N3	C6	C5	1.0°	48.2°
CU1	N3	C6	N4	179.4°	134.8°
CU1	N3	N4	C12	0.1°	33.1°
CU1	N3	C6	C7	179.9°	132.3°
CU1	N3	N4	H12	179.9°	143.5°
N1	C5	C4	C3	0.3°	1.3°
N1	C5	C4	C6	179.5°	177.5°
N1	C5	C6	N3	0.7°	100.0°
N1	C5	C6	C7	179.8°	80.4°
C5	N1	C1	H1	179.8°	178.9°
N1	C5	C4	H4	179.7°	179.8°
C3	C4	C5	H4	180.0°	178.9°
C3	C4	C5	C6	179.8°	178.8°
C4	C3	C2	H2	179.7°	179.9°
S1	C12	N4	N3	0.0°	13.5°
S1	C12	N4	S2	179.7°	179.8°
S1	C12	S2	C13	178.7°	176.3°
S1	C12	N4	H12	180.0°	162.9°
C4	C5	C6	N3	179.8°	82.3°
C4	C5	C6	C7	0.7°	97.2°
C5	C4	C3	H3	179.7°	179.1°
C5	C6	N3	C7	179.1°	179.5°
C5	C6	N3	N4	179.6°	176.9°
C5	C6	C7	C8	132.5°	1.1°
C5	C6	C7	N2	48.0°	178.8°
C6	C5	C4	H4	0.2°	2.3°
C6	N3	N4	C12	179.5°	156.7°
N3	C6	C7	C8	48.5°	179.5°
N3	C6	C7	N2	131.0°	0.6°
C6	N3	N4	H12	0.5°	19.9°
N3	N4	C12	H12	180.0°	176.4°
N3	N4	C12	S2	179.7°	166.7°
N4	N3	C6	C7	0.5°	2.6°
N4	C12	S2	C13	1.0°	3.9°
C12	S2	C13	H9	180.0°	54.3°
C12	S2	C13	H10	60.0°	174.3°
C12	S2	C13	H11	60.0°	65.8°
S2	C12	N4	H12	0.3°	16.9°
C6	C7	C8	N2	179.5°	179.9°
C6	C7	C8	C9	179.4°	180.0°
C6	C7	N2	C11	179.4°	180.0°
C6	C7	C8	H5	0.6°	0.1°
S2	C13	H9	H10	120.0°	119.9°
S2	C13	H9	H11	120.0°	120.0°
S2	C13	H10	H11	120.0°	119.9°
C7	C8	C9	H5	180.0°	179.9°
C7	C8	C9	C10	0.0°	0.1°
C8	C7	N2	C11	0.1°	0.1°
C7	C8	C9	H6	180.0°	180.0°
C9	C8	C7	N2	0.1°	0.1°
C8	C9	C10	H6	180.0°	179.9°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H7	179.9°	180.0°
C7	N2	C11	C10	0.0°	0.0°
N2	C7	C8	H5	179.9°	180.0°
C7	N2	C11	H8	179.9°	179.9°
C9	C10	C11	N2	0.1°	0.0°
C9	C10	C11	H7	180.0°	180.0°
C10	C9	C8	H5	180.0°	180.0°
C9	C10	C11	H8	180.0°	179.9°
N2	C11	C10	H8	180.0°	180.0°
N2	C11	C10	H7	180.0°	180.0°
C11	C10	C9	H6	179.9°	180.0°
H1	C1	C2	H2	0.1°	1.2°
H2	C2	C3	H3	0.2°	0.0°
H3	C3	C4	H4	0.3°	0.2°
H5	C8	C9	H6	0.0°	0.1°
H6	C9	C10	H7	0.0°	0.1°
H7	C10	C11	H8	0.0°	0.0°
H9	C13	H10	H11	120.0°	120.2°

Definition date:	2012-06-06
Last modified:	2026-07-31
Release status:	REL
Processing site:	RCSB
Derived from:	4FEA