TZR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	sing	1.51Å	1.50Å
O1	C10	doub	1.21Å	1.22Å
C10	N	sing	1.35Å	1.36Å
C9	N	sing	1.48Å	1.46Å
C9	C2	sing	1.54Å	1.52Å
N	C12	sing	1.48Å	1.47Å
C12	C1	sing	1.54Å	1.53Å
C2	C1	sing	1.54Å	1.58Å
C2	C3	sing	1.51Å	1.52Å
C1	C	sing	1.53Å	1.52Å
C8	C3	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.37Å	Aromatic
C	O	sing	1.43Å	1.43Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
O	H8	sing	0.97Å	0.95Å
C1	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	O1	120.9°	120.0°
C11	C10	N	118.2°	120.0°
C10	C11	H10	109.5°	109.5°
C10	C11	H11	109.5°	109.5°
C10	C11	H12	109.5°	109.5°
O1	C10	N	120.9°	120.0°
C10	N	C9	125.3°	127.8°
C10	N	C12	123.7°	127.9°
N	C9	C2	102.0°	104.6°
C9	N	C12	110.9°	104.3°
N	C9	H16	111.3°	110.3°
N	C9	H17	111.3°	110.5°
C9	C2	C1	97.2°	105.1°
C9	C2	C3	113.0°	110.3°
C9	C2	H15	109.5°	110.3°
C2	C9	H16	111.3°	110.4°
C2	C9	H17	111.3°	110.5°
N	C12	C1	102.6°	104.6°
N	C12	H13	111.2°	110.4°
N	C12	H14	111.2°	110.4°
C12	C1	C2	102.5°	105.0°
C12	C1	C	112.7°	110.4°
C12	C1	H9	105.9°	110.4°
C1	C12	H13	111.2°	110.4°
C1	C12	H14	111.2°	110.4°
C1	C2	C3	117.9°	110.4°
C2	C1	C	123.1°	110.4°
C2	C1	H9	105.4°	110.3°
C1	C2	H15	108.8°	110.3°
C2	C3	C8	119.8°	120.0°
C2	C3	C4	121.4°	120.0°
C3	C2	H15	109.6°	110.3°
C1	C	O	111.1°	109.5°
C1	C	H6	109.1°	109.5°
C1	C	H7	109.1°	109.5°
C	C1	H9	106.0°	110.3°
C3	C8	C7	120.8°	120.0°
C8	C3	C4	118.1°	120.0°
C3	C8	H5	119.6°	120.0°
C8	C7	C6	120.2°	120.0°
C8	C7	H4	119.9°	120.0°
C7	C8	H5	119.6°	120.0°
C3	C4	C5	120.8°	120.0°
C3	C4	H1	119.6°	120.0°
C7	C6	C5	119.7°	120.0°
C7	C6	H3	120.1°	120.0°
C6	C7	H4	119.9°	120.0°
O	C	H6	109.0°	109.4°
O	C	H7	109.1°	109.5°
C	O	H8	109.5°	114.0°
C4	C5	C6	120.2°	120.1°
C5	C4	H1	119.6°	120.0°
C4	C5	H2	119.9°	120.0°
C6	C5	H2	119.9°	120.0°
C5	C6	H3	120.1°	120.0°
H6	C	H7	109.4°	109.5°
H10	C11	H11	109.5°	109.5°
H10	C11	H12	109.4°	109.5°
H11	C11	H12	109.4°	109.5°
H13	C12	H14	109.5°	110.5°
H16	C9	H17	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	O1	N	179.6°	180.0°
C11	C10	N	C9	33.5°	179.8°
C11	C10	N	C12	143.5°	0.0°
C10	C11	H10	H11	120.0°	120.0°
C10	C11	H10	H12	120.0°	120.0°
C10	C11	H11	H12	120.0°	120.0°
O1	C10	N	C9	146.9°	0.3°
O1	C10	N	C12	36.1°	180.0°
O1	C10	C11	H10	0.0°	119.9°
O1	C10	C11	H11	120.0°	0.0°
O1	C10	C11	H12	120.0°	120.0°
C10	N	C9	C12	177.3°	179.8°
C10	N	C9	C2	146.6°	140.4°
C10	N	C12	C1	177.0°	140.4°
N	C10	C11	H10	179.6°	60.0°
N	C10	C11	H11	59.5°	180.0°
N	C10	C11	H12	60.4°	60.0°
C10	N	C12	H13	58.1°	100.8°
C10	N	C12	H14	64.1°	21.6°
C10	N	C9	H16	94.6°	21.7°
C10	N	C9	H17	27.8°	100.7°
N	C9	C2	H16	118.8°	118.7°
N	C9	C2	H17	118.8°	118.8°
C9	N	C12	C1	0.3°	39.4°
N	C9	C2	C1	45.9°	23.8°
N	C9	C2	C3	78.6°	142.7°
C9	N	C12	H13	119.2°	79.4°
C9	N	C12	H14	118.6°	158.2°
N	C9	C2	H15	158.9°	95.1°
N	C9	H16	H17	123.5°	122.4°
C2	C9	N	C12	30.7°	39.4°
C9	C2	C1	C12	46.4°	0.0°
C9	C2	C1	C3	120.9°	119.0°
C9	C2	C1	H15	113.5°	118.9°
C9	C2	C3	H15	122.5°	122.1°
C9	C2	C1	C	174.5°	118.9°
C9	C2	C3	C8	27.3°	43.9°
C9	C2	C3	C4	142.9°	136.7°
C9	C2	C1	H9	64.2°	118.9°
C2	C9	H16	H17	123.5°	122.5°
N	C12	C1	H13	118.9°	118.8°
N	C12	C1	H14	118.9°	118.8°
N	C12	C1	C2	29.0°	23.8°
N	C12	C1	C	163.4°	142.7°
N	C12	C1	H9	81.2°	95.1°
N	C12	H13	H14	123.2°	122.4°
C12	N	C9	H16	88.1°	158.1°
C12	N	C9	H17	149.5°	79.5°
C12	C1	C2	C	128.1°	118.9°
C12	C1	C2	H9	110.6°	118.9°
C12	C1	C2	C3	74.5°	119.0°
C12	C1	C	H9	115.3°	122.2°
C12	C1	C	O	169.2°	66.0°
C12	C1	C	H6	70.6°	53.9°
C12	C1	C	H7	48.9°	174.0°
C1	C12	H13	H14	123.2°	122.4°
C12	C1	C2	H15	159.9°	118.9°
C1	C2	C3	H15	125.2°	122.2°
C2	C1	C	H9	121.1°	122.1°
C1	C2	C3	C8	139.7°	71.8°
C1	C2	C3	C4	30.5°	107.6°
C2	C1	C	O	67.2°	178.3°
C2	C1	C	H6	53.0°	61.7°
C2	C1	C	H7	172.5°	58.3°
C2	C1	C12	H13	89.8°	95.0°
C2	C1	C12	H14	147.9°	142.6°
C1	C2	C9	H16	72.9°	142.5°
C1	C2	C9	H17	164.7°	95.1°
C3	C2	C1	C	53.6°	0.0°
C2	C3	C8	C4	170.5°	179.4°
C2	C3	C8	C7	165.6°	180.0°
C2	C3	C4	C5	164.9°	179.9°
C2	C3	C4	H1	15.0°	0.3°
C2	C3	C8	H5	14.4°	0.6°
C3	C2	C1	H9	174.9°	122.1°
C3	C2	C9	H16	162.6°	98.6°
C3	C2	C9	H17	40.1°	23.9°
C1	C	O	H6	120.3°	120.0°
C1	C	O	H7	120.3°	120.1°
C1	C	H6	H7	119.3°	120.1°
C1	C	O	H8	180.0°	179.9°
C	C1	C12	H13	44.5°	24.0°
C	C1	C12	H14	77.7°	98.5°
C	C1	C2	H15	72.0°	122.2°
C3	C8	C7	H5	180.0°	179.4°
C3	C8	C7	C6	1.2°	0.3°
C8	C3	C4	C5	5.4°	0.5°
C8	C3	C4	H1	174.6°	179.7°
C3	C8	C7	H4	178.8°	179.7°
C8	C3	C2	H15	95.1°	166.0°
C7	C8	C3	C4	4.9°	0.6°
C8	C7	C6	H4	180.0°	180.0°
C8	C7	C6	C5	2.1°	0.0°
C8	C7	C6	H3	177.9°	179.9°
C3	C4	C5	H1	180.0°	179.8°
C3	C4	C5	C6	2.2°	0.2°
C3	C4	C5	H2	177.8°	179.7°
C4	C3	C8	H5	175.1°	180.0°
C4	C3	C2	H15	94.7°	14.6°
C7	C6	C5	C4	1.6°	0.1°
C7	C6	C5	H3	180.0°	179.9°
C7	C6	C5	H2	178.4°	180.0°
C6	C7	C8	H5	178.8°	179.7°
O	C	H6	H7	119.2°	119.9°
O	C	C1	H9	53.8°	56.2°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	H3	178.4°	180.0°
C6	C5	C4	H1	177.8°	180.0°
C5	C6	C7	H4	177.9°	179.9°
H1	C4	C5	H2	2.2°	0.1°
H2	C5	C6	H3	1.6°	0.1°
H3	C6	C7	H4	2.1°	0.0°
H4	C7	C8	H5	1.2°	0.3°
H6	C	O	H8	59.7°	60.1°
H6	C	C1	H9	174.1°	176.2°
H7	C	O	H8	59.7°	59.9°
H7	C	C1	H9	66.4°	63.8°
H9	C1	C12	H13	159.9°	146.1°
H9	C1	C12	H14	37.7°	23.7°
H9	C1	C2	H15	49.4°	0.0°
H10	C11	H11	H12	120.0°	120.0°
H15	C2	C9	H16	40.1°	23.5°
H15	C2	C9	H17	82.4°	146.0°

Release date:	2023-11-29
Definition date:	2023-08-28
Last modified:	2023-11-24
Release status:	REL
Processing site:	RCSB
Derived from:	7GPU