CUP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C8	doub	0.00Å	1.23Å
C8	C9	sing	0.00Å	1.50Å
C8	O2	sing	0.00Å	1.44Å
O2	CU1	sing	0.00Å	2.30Å
C9	C10	sing	0.00Å	1.54Å
C9	H9	sing	0.00Å	1.10Å
C9	N1	sing	0.00Å	1.48Å
C10	C11	sing	0.00Å	1.51Å
C10	H101	sing	0.00Å	1.10Å
C10	H102	sing	0.00Å	1.10Å
C11	C12	sing	0.00Å	1.40Å	Aromatic
C11	C16	doub	0.00Å	1.40Å	Aromatic
C16	H16	sing	0.00Å	1.08Å
C16	C15	sing	0.00Å	1.40Å	Aromatic
C15	C14	doub	0.00Å	1.40Å	Aromatic
C15	H15	sing	0.00Å	1.08Å
C14	H14	sing	0.00Å	1.08Å
C14	C13	sing	0.00Å	1.40Å	Aromatic
C13	H13	sing	0.00Å	1.08Å
C13	C12	doub	0.00Å	1.41Å	Aromatic
C12	H12	sing	0.00Å	1.08Å
N1	C1	doub	0.00Å	1.27Å
N1	CU1	sing	0.00Å	1.91Å
CU1	O1	sing	0.00Å	2.08Å
C1	C2	sing	0.00Å	1.48Å
C1	H1	sing	0.00Å	1.08Å
C2	C3	doub	0.00Å	1.40Å	Aromatic
C2	C7	sing	0.00Å	1.39Å	Aromatic
C7	O1	sing	0.00Å	1.36Å
C7	C6	doub	0.00Å	1.40Å	Aromatic
C6	H6	sing	0.00Å	1.08Å
C6	C5	sing	0.00Å	1.38Å	Aromatic
C5	H5	sing	0.00Å	1.08Å
C5	C4	doub	0.00Å	1.38Å	Aromatic
C4	H4	sing	0.00Å	1.08Å
C4	C3	sing	0.00Å	1.38Å	Aromatic
C3	H3	sing	0.00Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C8	C9	123.2°	90.0°
O3	C8	O2	122.6°	90.0°
C9	C8	O2	114.1°	90.0°
C8	C9	C10	104.2°	90.0°
C8	C9	H9	111.2°	90.0°
C8	C9	N1	112.5°	90.0°
C8	O2	CU1	108.0°	90.0°
O2	CU1	N1	80.3°	90.0°
O2	CU1	O1	163.9°	90.0°
C10	C9	H9	110.7°	90.0°
C10	C9	N1	106.3°	90.0°
C9	C10	C11	115.7°	90.0°
C9	C10	H101	107.9°	90.0°
C9	C10	H102	107.9°	90.0°
H9	C9	N1	111.6°	90.0°
C9	N1	C1	119.0°	90.0°
C9	N1	CU1	118.2°	90.0°
C11	C10	H101	107.9°	90.0°
C11	C10	H102	107.9°	90.0°
C10	C11	C12	118.8°	90.0°
C10	C11	C16	120.3°	90.0°
H101	C10	H102	109.5°	90.0°
C12	C11	C16	120.8°	90.0°
C11	C12	C13	119.3°	90.0°
C11	C12	H12	120.3°	90.0°
C11	C16	H16	120.1°	90.0°
C11	C16	C15	119.8°	90.0°
H16	C16	C15	120.1°	90.0°
C16	C15	C14	119.2°	90.0°
C16	C15	H15	120.4°	90.0°
C14	C15	H15	120.4°	90.0°
C15	C14	H14	119.3°	90.0°
C15	C14	C13	121.2°	90.0°
H14	C14	C13	119.4°	90.0°
C14	C13	H13	120.3°	90.0°
C14	C13	C12	119.5°	90.0°
H13	C13	C12	120.2°	90.0°
C13	C12	H12	120.3°	90.0°
C1	N1	CU1	122.8°	90.0°
N1	C1	C2	129.1°	90.0°
N1	C1	H1	115.4°	90.0°
N1	CU1	O1	96.7°	90.0°
CU1	O1	C7	121.5°	90.0°
C2	C1	H1	115.4°	90.0°
C1	C2	C3	114.8°	90.0°
C1	C2	C7	125.9°	90.0°
C3	C2	C7	119.3°	90.0°
C2	C3	C4	120.8°	90.0°
C2	C3	H3	119.6°	90.0°
C2	C7	O1	123.4°	90.0°
C2	C7	C6	119.3°	90.0°
O1	C7	C6	117.3°	90.0°
C7	C6	H6	119.6°	90.0°
C7	C6	C5	120.8°	90.0°
H6	C6	C5	119.6°	90.0°
C6	C5	H5	120.1°	90.0°
C6	C5	C4	119.7°	90.0°
H5	C5	C4	120.1°	90.0°
C5	C4	H4	120.0°	90.0°
C5	C4	C3	120.1°	90.0°
H4	C4	C3	120.0°	90.0°
C4	C3	H3	119.6°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C8	C9	O2	177.6°	90.0°
O3	C8	O2	CU1	167.6°	90.0°
O3	C8	C9	C10	90.5°	90.0°
O3	C8	C9	H9	28.7°	90.0°
O3	C8	C9	N1	154.8°	90.0°
C9	C8	O2	CU1	14.7°	90.0°
C8	C9	C10	H9	119.6°	90.0°
C8	C9	C10	N1	119.0°	90.0°
C8	C9	H9	N1	126.5°	90.0°
C8	C9	C10	C11	176.0°	90.0°
C8	C9	C10	H101	63.1°	90.0°
C8	C9	C10	H102	55.1°	90.0°
C8	C9	N1	C1	152.3°	90.0°
C8	C9	N1	CU1	29.0°	90.0°
O2	C8	C9	C10	87.1°	90.0°
O2	C8	C9	H9	153.6°	90.0°
O2	C8	C9	N1	27.6°	90.0°
C8	O2	CU1	N1	0.2°	90.0°
C8	O2	CU1	O1	80.6°	90.0°
O2	CU1	N1	C9	15.9°	90.0°
O2	CU1	N1	C1	165.4°	90.0°
O2	CU1	N1	O1	164.0°	90.0°
O2	CU1	O1	C7	73.5°	90.0°
C10	C9	H9	N1	118.2°	90.0°
C9	C10	C11	H101	120.9°	90.0°
C9	C10	C11	H102	120.9°	90.0°
C9	C10	H101	H102	117.2°	90.0°
C9	C10	C11	C12	110.3°	90.0°
C9	C10	C11	C16	70.2°	90.0°
C10	C9	N1	C1	94.3°	90.0°
C10	C9	N1	CU1	84.5°	90.0°
H9	C9	C10	C11	56.4°	90.0°
H9	C9	C10	H101	177.3°	90.0°
H9	C9	C10	H102	64.5°	90.0°
H9	C9	N1	C1	26.4°	90.0°
H9	C9	N1	CU1	154.8°	90.0°
N1	C9	C10	C11	65.0°	90.0°
N1	C9	C10	H101	55.9°	90.0°
N1	C9	C10	H102	174.1°	90.0°
C9	N1	C1	CU1	178.7°	90.0°
C9	N1	CU1	O1	179.9°	90.0°
C9	N1	C1	C2	175.4°	90.0°
C9	N1	C1	H1	4.6°	90.0°
C11	C10	H101	H102	117.2°	90.0°
C10	C11	C12	C16	179.6°	90.0°
C10	C11	C16	H16	0.1°	90.0°
C10	C11	C16	C15	179.9°	90.0°
C10	C11	C12	C13	179.5°	90.0°
C10	C11	C12	H12	0.6°	90.0°
H101	C10	C11	C12	10.7°	90.0°
H101	C10	C11	C16	168.9°	90.0°
H102	C10	C11	C12	128.9°	90.0°
H102	C10	C11	C16	50.7°	90.0°
C12	C11	C16	H16	179.4°	90.0°
C12	C11	C16	C15	0.5°	90.0°
C11	C12	C13	C14	1.5°	90.0°
C11	C12	C13	H13	178.6°	90.0°
C11	C12	C13	H12	180.0°	90.0°
C11	C16	H16	C15	180.0°	90.0°
C11	C16	C15	C14	0.6°	90.0°
C11	C16	C15	H15	179.4°	90.0°
C16	C11	C12	C13	1.0°	90.0°
C16	C11	C12	H12	179.0°	90.0°
H16	C16	C15	C14	179.4°	90.0°
H16	C16	C15	H15	0.6°	90.0°
C16	C15	C14	H15	180.0°	90.0°
C16	C15	C14	H14	178.8°	90.0°
C16	C15	C14	C13	1.1°	90.0°
C15	C14	H14	C13	180.0°	90.0°
C15	C14	C13	H13	178.5°	90.0°
C15	C14	C13	C12	1.6°	90.0°
H15	C15	C14	H14	1.2°	90.0°
H15	C15	C14	C13	178.8°	90.0°
H14	C14	C13	H13	1.6°	90.0°
H14	C14	C13	C12	178.4°	90.0°
C14	C13	H13	C12	180.0°	90.0°
C14	C13	C12	H12	178.5°	90.0°
H13	C13	C12	H12	1.5°	90.0°
C1	N1	CU1	O1	1.4°	90.0°
N1	C1	C2	H1	180.0°	90.0°
N1	C1	C2	C3	174.1°	90.0°
N1	C1	C2	C7	4.7°	90.0°
CU1	N1	C1	C2	5.9°	90.0°
CU1	N1	C1	H1	174.1°	90.0°
N1	CU1	O1	C7	4.7°	90.0°
CU1	O1	C7	C2	6.9°	90.0°
CU1	O1	C7	C6	175.4°	90.0°
C1	C2	C3	C7	178.9°	90.0°
C1	C2	C7	O1	2.8°	90.0°
C1	C2	C7	C6	179.5°	90.0°
C1	C2	C3	C4	178.9°	90.0°
C1	C2	C3	H3	1.0°	90.0°
H1	C1	C2	C3	5.9°	90.0°
H1	C1	C2	C7	175.3°	90.0°
C3	C2	C7	O1	178.4°	90.0°
C3	C2	C7	C6	0.8°	90.0°
C2	C3	C4	C5	0.0°	90.0°
C2	C3	C4	H4	180.0°	90.0°
C2	C3	C4	H3	180.0°	90.0°
C2	C7	O1	C6	177.7°	90.0°
C2	C7	C6	H6	178.6°	90.0°
C2	C7	C6	C5	1.5°	90.0°
C7	C2	C3	C4	0.1°	90.0°
C7	C2	C3	H3	179.9°	90.0°
O1	C7	C6	H6	0.8°	90.0°
O1	C7	C6	C5	179.2°	90.0°
C7	C6	H6	C5	180.0°	90.0°
C7	C6	C5	H5	178.6°	90.0°
C7	C6	C5	C4	1.4°	90.0°
H6	C6	C5	H5	1.4°	90.0°
H6	C6	C5	C4	178.6°	90.0°
C6	C5	H5	C4	180.0°	90.0°
C6	C5	C4	H4	179.4°	90.0°
C6	C5	C4	C3	0.6°	90.0°
H5	C5	C4	H4	0.7°	90.0°
H5	C5	C4	C3	179.3°	90.0°
C5	C4	H4	C3	180.0°	90.0°
C5	C4	C3	H3	180.0°	90.0°
H4	C4	C3	H3	0.0°	90.0°

Definition date:	2007-02-13
Last modified:	2023-09-23
Release status:	REL
Processing site:	RCSB